PE000003
  Mrv0541 05091612462D          

 46 50  0  0  0  0            999 V2000
    2.1424   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -6.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -5.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424   -4.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -4.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -3.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -3.7097    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5703   -3.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8556   -3.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    2.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    3.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    6.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 46  1  0  0  0  0
 44 45  2  0  0  0  0
M  CHG  1  32   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000003

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(=O)\C=C\C3=CC=C(O)C=C3)C(O)C(O)C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-41-22-9-16(10-23(42-2)27(22)37)31-24(13-19-20(35)11-18(34)12-21(19)44-31)45-32-30(40)29(39)28(38)25(46-32)14-43-26(36)8-5-15-3-6-17(33)7-4-15/h3-13.25.28-30.32.38-40H.14H2.1-2H3.(H3-.33.34.35.36.37)/p+1

>  <INCHI_KEY>
InChIKey=HXQOVGDXCHFLOP-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
63.322142289733996

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
639.1713807

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C32H31O14

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
3.41

>  <JCHEM_LOGP>
3.579699999999998

>  <ALOGPS_LOGS>
-4.35

>  <JCHEM_MASS>
639.5801

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.417129902050682

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3825093427252355

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

>  <JCHEM_POLAR_SURFACE_AREA>
217.97

>  <JCHEM_REFRACTIVITY>
168.75159999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
3.04e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
639.58

>  <empirical_formula>
C32H31O14

>  <atomic_composition_%w>
C (60.09%) - H (4.89%) - O (35.02%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
263.29

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
3.58

>  <topological_PSA>
217.97

>  <molecular_polarizability>
64.13

>  <molecular_polarizability_avg>
63.34

>  <rotatable_bonds>
10

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	3.58
1.00	3.58
2.00	3.58
3.00	3.58
4.00	3.58
5.00	3.56
6.00	3.42
7.00	2.75
8.00	1.08
9.00	-1.41
10.00	-3.86
11.00	-5.59
12.00	-6.66
13.00	-7.76
14.00	-9.44

>  <Balaba_index>
1.20

>  <Harary_index>
219.17

>  <hyper_Wiener_index>
47895

>  <Platt_index>
144

>  <Randic_index>
21.98

>  <Szeged_index>
12807

>  <Wiener_index>
8257

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
829.35

>  <Accessible_Surface_Area>
892.40

>  <ASA_positive>
655.03

>  <ASA_negative>
237.38

>  <ASA_hydrophobic>
588.43

>  <ASA_polar>
303.97

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.27
8.00	-1.38
9.00	-2.18
10.00	-2.80
11.00	-3.04
12.00	-3.46
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.31
7.00	25.13
8.00	26.32
9.00	27.18
10.00	27.79
11.00	28.03
12.00	28.42
13.00	29.27
14.00	30.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.87
8.00	4.68
9.00	3.82
10.00	3.21
11.00	2.97
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
168.75

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
23

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;1;1;0;1;1;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;2;2;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
149.19

>  <maximal_proj_radius>
10.16

>  <minimal_proj_area>
94.93

>  <minimal_proj_radius>
7.75

$$$$
PE000005
  Mrv0541 05091612472D          

 36 39  0  0  0  0            999 V2000
   -3.6166    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.0802    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7607   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -2.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -0.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    1.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639    2.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    2.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -1.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000005

>  <SMILES>
CC(=O)OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6.17.19-21.23.30-32H.7H2.1H3.(H4-.25.26.27.28.29)/p+1

>  <INCHI_KEY>
InChIKey=QPXIWIXIRHZIMM-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.3014532972295

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
507.113865822

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H23O13

>  <JCHEM_IUPAC>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.75

>  <JCHEM_LOGP>
0.5316999999999985

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
507.4209

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.293532473820099

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609767263602

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
219.73999999999998

>  <JCHEM_REFRACTIVITY>
127.38989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.13e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
507.42

>  <empirical_formula>
C23H23O13

>  <atomic_composition_%w>
C (54.44%) - H (4.57%) - O (40.99%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
204.75

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.53

>  <topological_PSA>
219.74

>  <molecular_polarizability>
48.52

>  <molecular_polarizability_avg>
47.30

>  <rotatable_bonds>
6

>  <SMILES_format>
CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.53
1.00	0.53
2.00	0.53
3.00	0.53
4.00	0.53
5.00	0.51
6.00	0.37
7.00	-0.35
8.00	-2.16
9.00	-4.61
10.00	-6.49
11.00	-7.55
12.00	-8.68
13.00	-10.54
14.00	-13.26

>  <Balaba_index>
1.38

>  <Harary_index>
159.57

>  <hyper_Wiener_index>
16887

>  <Platt_index>
116

>  <Randic_index>
16.96

>  <Szeged_index>
6427

>  <Wiener_index>
3855

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
634.89

>  <Accessible_Surface_Area>
602.41

>  <ASA_positive>
437.51

>  <ASA_negative>
164.90

>  <ASA_hydrophobic>
301.68

>  <ASA_polar>
300.73

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.50
12.00	-3.68
13.00	-5.13
14.00	-6.04

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.33
7.00	23.23
8.00	24.44
9.00	24.94
10.00	25.14
11.00	25.69
12.00	26.43
13.00	27.65
14.00	28.87

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.67
7.00	6.77
8.00	5.56
9.00	5.06
10.00	4.86
11.00	4.31
12.00	3.57
13.00	2.35
14.00	1.13

>  <refractivity>
127.39

>  <resonant_structures>
200

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.01

>  <maximal_proj_radius>
7.50

>  <minimal_proj_area>
79.42

>  <minimal_proj_radius>
6.07

$$$$
PE000006
  Mrv0541 05091612482D          

 40 43  0  0  0  0            999 V2000
   -1.7867   -2.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.4217    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3568    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -3.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0716   -3.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7861   -3.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7861   -2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0716   -2.0519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5006   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -3.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -4.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -5.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -4.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -4.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.9277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000006

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7.18-21.23.29-31H.8H2.1H3.(H3-.25.26.27.28)/p+1/t18-.19+.20+.21-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=HBXXDBKJLPLXPR-DLBZZEGUSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.45116651322532

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
491.1189512

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H23O12

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.77

>  <JCHEM_LOGP>
0.8160999999999996

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
491.4215

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.4579610956641815

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329618750466

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
199.50999999999996

>  <JCHEM_REFRACTIVITY>
125.40899999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.94e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
491.42

>  <empirical_formula>
C23H23O12

>  <atomic_composition_%w>
C (56.21%) - H (4.72%) - O (39.07%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
179.12

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.82

>  <topological_PSA>
199.51

>  <molecular_polarizability>
47.87

>  <molecular_polarizability_avg>
47.41

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.82
1.00	0.82
2.00	0.82
3.00	0.82
4.00	0.81
5.00	0.80
6.00	0.66
7.00	0.00
8.00	-1.60
9.00	-3.92
10.00	-5.85
11.00	-6.85
12.00	-7.66
13.00	-9.35
14.00	-11.80

>  <Balaba_index>
1.40

>  <Harary_index>
152.61

>  <hyper_Wiener_index>
15684

>  <Platt_index>
142

>  <Randic_index>
18.26

>  <Szeged_index>
6016

>  <Wiener_index>
3604

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
622.53

>  <Accessible_Surface_Area>
644.27

>  <ASA_positive>
472.93

>  <ASA_negative>
171.34

>  <ASA_hydrophobic>
363.89

>  <ASA_polar>
280.38

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.33
12.00	-3.25
13.00	-4.32
14.00	-5.07

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.31
7.00	21.10
8.00	22.21
9.00	22.88
10.00	23.02
11.00	23.25
12.00	24.13
13.00	25.23
14.00	26.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
125.41

>  <resonant_structures>
200

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
127.98

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
73.50

>  <minimal_proj_radius>
7.40

$$$$
159287
  Mrv0541 05091612492D          

 24 26  0  0  0  0            999 V2000
   12.1549   -3.8496    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   10.7262   -5.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -4.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116   -1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5974   -6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0671   -3.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4406   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -5.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4406   -5.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1549   -5.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -3.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0116   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -3.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3545   -4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3545   -5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -5.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7261   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
  4 24  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000007

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H.1-2H3.(H3-.18.19.20.21)/p+1

>  <INCHI_KEY>
InChIKey=KZMACGJDUUWFCH-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.10023805424608

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
331.081777834

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C17H15O7

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.58

>  <JCHEM_LOGP>
2.8293

>  <ALOGPS_LOGS>
-4.20

>  <JCHEM_MASS>
331.2968

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.798125916321235

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.988279410536358

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.612156909893124

>  <JCHEM_POLAR_SURFACE_AREA>
112.52000000000002

>  <JCHEM_REFRACTIVITY>
95.05859999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.30e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
malvidin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1??-chromen-1-ylium

>  <mass>
331.30

>  <empirical_formula>
C17H15O7

>  <atomic_composition_%w>
C (61.63%) - H (4.56%) - O (33.81%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
165.52

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.83

>  <topological_PSA>
112.52

>  <molecular_polarizability>
34.78

>  <molecular_polarizability_avg>
33.10

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	2.83
1.00	2.83
2.00	2.83
3.00	2.83
4.00	2.82
5.00	2.79
6.00	2.50
7.00	1.45
8.00	-0.37
9.00	-2.75
10.00	-4.86
11.00	-5.97
12.00	-6.22
13.00	-6.25
14.00	-6.25

>  <Balaba_index>
1.58

>  <Harary_index>
89.05

>  <hyper_Wiener_index>
4438

>  <Platt_index>
76

>  <Randic_index>
11.44

>  <Szeged_index>
2304

>  <Wiener_index>
1277

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
439.61

>  <Accessible_Surface_Area>
550.94

>  <ASA_positive>
443.33

>  <ASA_negative>
107.61

>  <ASA_hydrophobic>
360.19

>  <ASA_polar>
190.75

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.88
6.00	0.26
7.00	-0.93
8.00	-2.14
9.00	-2.85
10.00	-2.98
11.00	-3.00
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
6.23

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.01
5.00	12.10
6.00	12.62
7.00	13.72
8.00	14.96
9.00	15.81
10.00	15.98
11.00	16.00
12.00	16.00
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	3.99
5.00	3.90
6.00	3.38
7.00	2.28
8.00	1.04
9.00	0.19
10.00	0.02
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
95.06

>  <resonant_structures>
200

>  <number_of_bonds>
41

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
39

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.21

>  <maximal_proj_radius>
7.44

>  <minimal_proj_area>
47.95

>  <minimal_proj_radius>
4.90

$$$$
441699
  Mrv0541 05091612512D          

 32 35  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000008

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6.16-19.21-22.27-29H.7H2.(H3-.23.24.25.26)/p+1/t16-.17+.18+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=RKWHWFONKJEUEF-WVXKDWSHSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.95478707200537

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
449.108386514

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.98

>  <JCHEM_LOGP>
0.38699999999999934

>  <ALOGPS_LOGS>
-2.90

>  <JCHEM_MASS>
449.3848

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457961070975373

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

>  <JCHEM_REFRACTIVITY>
116.2575

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.04e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
449.38

>  <empirical_formula>
C21H21O11

>  <atomic_composition_%w>
C (56.13%) - H (4.71%) - O (39.16%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
243.32

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.39

>  <topological_PSA>
193.44

>  <molecular_polarizability>
44.01

>  <molecular_polarizability_avg>
42.95

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <logD>
0.00	0.39
1.00	0.39
2.00	0.39
3.00	0.39
4.00	0.39
5.00	0.37
6.00	0.23
7.00	-0.43
8.00	-2.03
9.00	-4.35
10.00	-6.28
11.00	-7.28
12.00	-8.09
13.00	-9.79
14.00	-12.31

>  <Balaba_index>
1.54

>  <Harary_index>
135.87

>  <hyper_Wiener_index>
10992

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
4787

>  <Wiener_index>
2753

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
559.95

>  <Accessible_Surface_Area>
572.68

>  <ASA_positive>
433.32

>  <ASA_negative>
139.35

>  <ASA_hydrophobic>
290.81

>  <ASA_polar>
281.87

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.33
12.00	-3.25
13.00	-4.36
14.00	-5.28

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.31
7.00	21.10
8.00	22.21
9.00	22.88
10.00	23.02
11.00	23.25
12.00	24.13
13.00	25.25
14.00	26.18

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.69
7.00	6.90
8.00	5.79
9.00	5.12
10.00	4.98
11.00	4.75
12.00	3.87
13.00	2.75
14.00	1.82

>  <refractivity>
116.26

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.22

>  <maximal_proj_radius>
7.06

>  <minimal_proj_area>
64.48

>  <minimal_proj_radius>
6.00

$$$$
PE000009
  Mrv0541 05091612522D          

 32 35  0  0  0  0            999 V2000
   -1.6612    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.0208    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1967   -4.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9112   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000009

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6.16-19.21-22.27-29H.7H2.(H3-.23.24.25.26)/p+1/t16-.17-.18+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=RKWHWFONKJEUEF-GQUPQBGVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.04614852632774

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
449.108386514

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
0.98

>  <JCHEM_LOGP>
0.38699999999999934

>  <ALOGPS_LOGS>
-2.90

>  <JCHEM_MASS>
449.3848

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457961070975373

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
193.44

>  <JCHEM_REFRACTIVITY>
116.25749999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.04e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cyanidin 3-glucoside

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
449.38

>  <empirical_formula>
C21H21O11

>  <atomic_composition_%w>
C (56.13%) - H (4.71%) - O (39.16%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
196.44

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.39

>  <topological_PSA>
193.44

>  <molecular_polarizability>
44.01

>  <molecular_polarizability_avg>
43.08

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.39
1.00	0.39
2.00	0.39
3.00	0.39
4.00	0.39
5.00	0.37
6.00	0.23
7.00	-0.43
8.00	-2.03
9.00	-4.35
10.00	-6.28
11.00	-7.28
12.00	-8.09
13.00	-9.79
14.00	-12.31

>  <Balaba_index>
1.54

>  <Harary_index>
135.87

>  <hyper_Wiener_index>
10992

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
4787

>  <Wiener_index>
2753

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
560.35

>  <Accessible_Surface_Area>
557.74

>  <ASA_positive>
419.32

>  <ASA_negative>
138.42

>  <ASA_hydrophobic>
280.89

>  <ASA_polar>
276.85

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.33
12.00	-3.25
13.00	-4.36
14.00	-5.28

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.31
7.00	21.10
8.00	22.21
9.00	22.88
10.00	23.02
11.00	23.25
12.00	24.13
13.00	25.25
14.00	26.18

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.69
7.00	6.90
8.00	5.79
9.00	5.12
10.00	4.98
11.00	4.75
12.00	3.87
13.00	2.75
14.00	1.82

>  <refractivity>
116.26

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
115.92

>  <maximal_proj_radius>
7.43

>  <minimal_proj_area>
64.92

>  <minimal_proj_radius>
6.31

$$$$
441674
  Mrv0541 05091612532D          

 42 46  0  0  1  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  1  0  0  0
 18  5  1  6  0  0  0
 24  6  1  6  0  0  0
  6 28  1  0  0  0  0
 19  7  1  1  0  0  0
 20  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  6  0  0  0
 11 29  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000010

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7.9.18-24.26-27.32-37H.8H2.1H3.(H3-.28.29.30.31)/p+1/t9-.18+.19-.20+.21+.22-.23+.24+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.702816994759374

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
595.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O15

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.66

>  <JCHEM_LOGP>
-0.6440999999999995

>  <ALOGPS_LOGS>
-2.85

>  <JCHEM_MASS>
595.526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.45795612603222

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883291566430795

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

>  <JCHEM_REFRACTIVITY>
147.12709999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.95e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cyanidin 3-O-rutinoside

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C27H31O15

>  <atomic_composition_%w>
C (54.45%) - H (5.25%) - O (40.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
328.11

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-0.64

>  <topological_PSA>
252.36

>  <molecular_polarizability>
57.08

>  <molecular_polarizability_avg>
56.70

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.64
1.00	-0.64
2.00	-0.64
3.00	-0.64
4.00	-0.65
5.00	-0.66
6.00	-0.80
7.00	-1.46
8.00	-3.06
9.00	-5.38
10.00	-7.31
11.00	-8.33
12.00	-9.27
13.00	-11.44
14.00	-14.68

>  <Balaba_index>
1.18

>  <Harary_index>
197.11

>  <hyper_Wiener_index>
31602

>  <Platt_index>
138

>  <Randic_index>
19.85

>  <Szeged_index>
10055

>  <Wiener_index>
6144

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
757.91

>  <Accessible_Surface_Area>
714.02

>  <ASA_positive>
530.82

>  <ASA_negative>
183.20

>  <ASA_hydrophobic>
380.67

>  <ASA_polar>
333.35

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.16
8.00	-1.27
9.00	-1.89
10.00	-2.04
11.00	-2.46
12.00	-3.80
13.00	-5.64
14.00	-7.13

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.31
7.00	29.10
8.00	30.21
9.00	30.88
10.00	31.02
11.00	31.29
12.00	32.41
13.00	33.86
14.00	35.08

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.71
12.00	5.59
13.00	4.14
14.00	2.92

>  <refractivity>
147.13

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
132.17

>  <maximal_proj_radius>
8.16

>  <minimal_proj_area>
91.45

>  <minimal_proj_radius>
7.01

$$$$
11169452
  Mrv0541 05091612552D          

 43 47  0  0  1  0            999 V2000
    4.9509   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.7779    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 20  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
 18  4  1  6  0  0  0
 22  5  1  6  0  0  0
  5 29  1  0  0  0  0
 19  6  1  1  0  0  0
 21  7  1  1  0  0  0
 24  8  1  6  0  0  0
 25  9  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000011

>  <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6.17-23.25-29.34-38H.7-8H2.(H3-.30.31.32.33)/p+1/t17-.18-.19-.20-.21+.22+.23-.25-.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=SXYMMDGPXYVCER-WGNLCONDSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.521671731420795

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
611.161209944

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O16

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.09

>  <JCHEM_LOGP>
-1.7297000000000002

>  <ALOGPS_LOGS>
-2.53

>  <JCHEM_MASS>
611.5254

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457956931938197

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326655813533

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922648019497

>  <JCHEM_POLAR_SURFACE_AREA>
272.59

>  <JCHEM_REFRACTIVITY>
148.67079999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C27H31O16

>  <atomic_composition_%w>
C (53.03%) - H (5.11%) - O (41.86%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
331.76

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
-1.73

>  <topological_PSA>
272.59

>  <molecular_polarizability>
57.76

>  <molecular_polarizability_avg>
58.55

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.73
1.00	-1.73
2.00	-1.73
3.00	-1.73
4.00	-1.73
5.00	-1.75
6.00	-1.88
7.00	-2.55
8.00	-4.14
9.00	-6.47
10.00	-8.40
11.00	-9.40
12.00	-10.25
13.00	-12.17
14.00	-15.23

>  <Balaba_index>
1.25

>  <Harary_index>
208.74

>  <hyper_Wiener_index>
28605

>  <Platt_index>
140

>  <Randic_index>
20.43

>  <Szeged_index>
9982

>  <Wiener_index>
6064

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
767.25

>  <Accessible_Surface_Area>
720.16

>  <ASA_positive>
550.47

>  <ASA_negative>
169.69

>  <ASA_hydrophobic>
371.19

>  <ASA_polar>
348.97

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.43
9.00	-2.52
10.00	-2.95
11.00	-3.10
12.00	-3.73
13.00	-5.30
14.00	-7.12

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.31
7.00	31.10
8.00	32.21
9.00	32.88
10.00	33.02
11.00	33.26
12.00	34.22
13.00	35.63
14.00	36.92

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.69
7.00	9.90
8.00	8.79
9.00	8.12
10.00	7.98
11.00	7.74
12.00	6.78
13.00	5.37
14.00	4.08

>  <refractivity>
148.67

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
150.71

>  <maximal_proj_radius>
9.34

>  <minimal_proj_area>
80.21

>  <minimal_proj_radius>
6.79

$$$$
9867509
  Mrv0541 05091612562D          

 31 34  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000012

>  <SMILES>
OC[C@@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7.16-19.21-22.26-28H.8H2.(H2-.23.24.25)/p+1/t16-.17-.18+.19-.21-/m0/s1

>  <INCHI_KEY>
InChIKey=ABVCUBUIXWJYSE-UNJWAJPSSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.80490662500248

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3S.4R.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.13

>  <JCHEM_LOGP>
0.6713999999999993

>  <ALOGPS_LOGS>
-3.01

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535853438807092

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

>  <JCHEM_REFRACTIVITY>
114.2766

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3S.4R.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3S.4R.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
238.78

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
0.67

>  <topological_PSA>
173.21

>  <molecular_polarizability>
43.36

>  <molecular_polarizability_avg>
41.80

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	0.67
1.00	0.67
2.00	0.67
3.00	0.67
4.00	0.67
5.00	0.65
6.00	0.52
7.00	-0.12
8.00	-1.58
9.00	-3.73
10.00	-5.66
11.00	-6.76
12.00	-7.26
13.00	-8.13
14.00	-9.86

>  <Balaba_index>
1.34

>  <Harary_index>
129.39

>  <hyper_Wiener_index>
10059

>  <Platt_index>
100

>  <Randic_index>
14.78

>  <Szeged_index>
4438

>  <Wiener_index>
2544

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
550.45

>  <Accessible_Surface_Area>
546.15

>  <ASA_positive>
403.94

>  <ASA_negative>
142.21

>  <ASA_hydrophobic>
293.32

>  <ASA_polar>
252.83

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.10
9.00	-1.78
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.30
7.00	19.04
8.00	20.00
9.00	20.77
10.00	20.98
11.00	21.06
12.00	21.43
13.00	22.29
14.00	23.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.00
9.00	4.23
10.00	4.02
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
114.28

>  <resonant_structures>
133

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
101.62

>  <maximal_proj_radius>
7.65

>  <minimal_proj_area>
67.20

>  <minimal_proj_radius>
5.85

$$$$
443915
  Mrv0541 05091612582D          

 38 41  0  0  1  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  6  0  0  0
  2 21  1  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 18  5  1  1  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 38  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 38  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000013

>  <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30/h1-6.17.20-22.24.32-34H.7-8H2.(H4-.25.26.27.28.29.30)/p+1/t17-.20-.21+.22-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=ROQLTZUOXIQBDO-JZWLZXDTSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.81557579143896

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
535.108780444

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H23O14

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.62

>  <JCHEM_LOGP>
0.6754999999999987

>  <ALOGPS_LOGS>
-3.11

>  <JCHEM_MASS>
535.431

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388650021940776

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2947491819289443

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

>  <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

>  <JCHEM_REFRACTIVITY>
131.75310000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
535.43

>  <empirical_formula>
C24H23O14

>  <atomic_composition_%w>
C (53.84%) - H (4.33%) - O (41.83%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
214.51

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.68

>  <topological_PSA>
236.81

>  <molecular_polarizability>
50.33

>  <molecular_polarizability_avg>
49.85

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@@H]1O

>  <logD>
0.00	0.68
1.00	0.67
2.00	0.65
3.00	0.50
4.00	-0.11
5.00	-1.05
6.00	-2.14
7.00	-3.53
8.00	-5.38
9.00	-7.74
10.00	-9.67
11.00	-10.67
12.00	-11.48
13.00	-13.17
14.00	-15.61

>  <Balaba_index>
1.45

>  <Harary_index>
169.25

>  <hyper_Wiener_index>
22406

>  <Platt_index>
120

>  <Randic_index>
17.94

>  <Szeged_index>
7461

>  <Wiener_index>
4671

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
662.05

>  <Accessible_Surface_Area>
680.48

>  <ASA_positive>
461.20

>  <ASA_negative>
219.28

>  <ASA_hydrophobic>
324.49

>  <ASA_polar>
355.99

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.95
3.00	0.66
4.00	0.16
5.00	-0.03
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.03
11.00	-3.33
12.00	-4.25
13.00	-5.32
14.00	-6.07

>  <isoelectric_point>
4.81

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.05
3.00	24.34
4.00	24.84
5.00	25.02
6.00	25.31
7.00	26.10
8.00	27.21
9.00	27.88
10.00	28.02
11.00	28.25
12.00	29.13
13.00	30.23
14.00	31.01

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.95
3.00	7.66
4.00	7.16
5.00	6.98
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
131.75

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;0;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.16

>  <maximal_proj_radius>
8.53

>  <minimal_proj_area>
86.92

>  <minimal_proj_radius>
8.53

$$$$
441773
  Mrv0541 05091612592D          

 22 24  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000014

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H.1H3.(H3-.17.18.19.20)/p+1

>  <INCHI_KEY>
InChIKey=XFDQJKDGGOEYPI-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.14993300087557

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
301.071213148

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C16H13O6

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.61

>  <JCHEM_LOGP>
3.082

>  <ALOGPS_LOGS>
-4.15

>  <JCHEM_MASS>
301.2708

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.824895431718871

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.012336535390854

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.90136353188422

>  <JCHEM_POLAR_SURFACE_AREA>
103.29000000000002

>  <JCHEM_REFRACTIVITY>
88.59540000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.38e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
peonidin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
301.27

>  <empirical_formula>
C16H13O6

>  <atomic_composition_%w>
C (63.79%) - H (4.35%) - O (31.86%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
153.29

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
3.08

>  <topological_PSA>
103.29

>  <molecular_polarizability>
32.25

>  <molecular_polarizability_avg>
30.15

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.04
6.00	2.77
7.00	1.75
8.00	0.06
9.00	-2.06
10.00	-4.12
11.00	-5.45
12.00	-5.92
13.00	-5.99
14.00	-6.00

>  <Balaba_index>
1.67

>  <Harary_index>
78.11

>  <hyper_Wiener_index>
3447

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1887

>  <Wiener_index>
1022

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
391.92

>  <Accessible_Surface_Area>
489.15

>  <ASA_positive>
388.61

>  <ASA_negative>
100.53

>  <ASA_hydrophobic>
307.59

>  <ASA_polar>
181.56

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.89
6.00	0.35
7.00	-0.74
8.00	-1.83
9.00	-2.64
10.00	-2.95
11.00	-2.99
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
6.34

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.01
5.00	10.09
6.00	10.60
7.00	11.66
8.00	12.70
9.00	13.61
10.00	13.95
11.00	13.99
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	3.99
5.00	3.91
6.00	3.40
7.00	2.34
8.00	1.30
9.00	0.39
10.00	0.05
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
88.60

>  <resonant_structures>
200

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
87.28

>  <maximal_proj_radius>
7.43

>  <minimal_proj_area>
38.80

>  <minimal_proj_radius>
4.41

$$$$
443654
  Mrv0541 05091613002D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000015

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7.17-20.22-23.27-29H.8H2.1H3.(H2-.24.25.26)/p+1/t17-.18-.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.06099939059236

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
0.41869999999999963

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538794373972953

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
182.43999999999997

>  <JCHEM_REFRACTIVITY>
120.7398

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
256.79

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.42

>  <topological_PSA>
182.44

>  <molecular_polarizability>
45.91

>  <molecular_polarizability_avg>
45.06

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.42
1.00	0.42
2.00	0.42
3.00	0.42
4.00	0.42
5.00	0.40
6.00	0.27
7.00	-0.37
8.00	-1.83
9.00	-3.96
10.00	-5.88
11.00	-7.00
12.00	-7.51
13.00	-8.38
14.00	-10.11

>  <Balaba_index>
1.50

>  <Harary_index>
141.81

>  <hyper_Wiener_index>
12166

>  <Platt_index>
106

>  <Randic_index>
15.73

>  <Szeged_index>
5168

>  <Wiener_index>
2994

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
598.36

>  <Accessible_Surface_Area>
613.14

>  <ASA_positive>
479.20

>  <ASA_negative>
133.94

>  <ASA_hydrophobic>
358.31

>  <ASA_polar>
254.83

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.98
9.00	22.76
10.00	22.98
11.00	23.06
12.00	23.43
13.00	24.29
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.02
9.00	4.24
10.00	4.02
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
120.74

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
114.93

>  <maximal_proj_radius>
7.43

>  <minimal_proj_area>
66.70

>  <minimal_proj_radius>
6.42

$$$$
PE000016
  Mrv0541 05091613012D          

 53 57  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    4.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7853    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -3.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -3.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -2.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -5.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -5.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -5.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 11 42  1  6  0  0  0
  2  1  1  1  0  0  0
 15 43  1  6  0  0  0
  7  6  1  1  0  0  0
  2 44  1  6  0  0  0
  4 45  1  6  0  0  0
  7 46  1  6  0  0  0
  9 47  1  1  0  0  0
 11 48  1  1  0  0  0
 12 49  1  6  0  0  0
 13 50  1  1  0  0  0
 15 51  1  1  0  0  0
 16 52  1  1  0  0  0
 17 53  1  6  0  0  0
M  CHG  1  41   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000016

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8.10.19-25.27-28.32-37H.9H2.1-2H3.(H2-.29.30.31)/p+1/t10-.19+.20-.21+.22+.23-.24+.25+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=ONQVTPMFYSRRLL-HUJUZFAXSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.73492357491912

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
609.181945386

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O15

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
-0.6123999999999983

>  <ALOGPS_LOGS>
-2.95

>  <JCHEM_MASS>
609.5526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538787108639916

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552464605778

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

>  <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

>  <JCHEM_REFRACTIVITY>
151.6094

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
7.21e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
609.55

>  <empirical_formula>
C28H33O15

>  <atomic_composition_%w>
C (55.17%) - H (5.46%) - O (39.37%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
302.13

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.61

>  <topological_PSA>
241.36

>  <molecular_polarizability>
58.98

>  <molecular_polarizability_avg>
58.80

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(OC)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.61
1.00	-0.61
2.00	-0.61
3.00	-0.61
4.00	-0.61
5.00	-0.63
6.00	-0.76
7.00	-1.40
8.00	-2.86
9.00	-4.99
10.00	-6.92
11.00	-8.05
12.00	-8.72
13.00	-10.24
14.00	-13.10

>  <Balaba_index>
1.16

>  <Harary_index>
203.71

>  <hyper_Wiener_index>
33998

>  <Platt_index>
200

>  <Randic_index>
23.80

>  <Szeged_index>
10664

>  <Wiener_index>
6536

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
793.74

>  <Accessible_Surface_Area>
725.84

>  <ASA_positive>
566.75

>  <ASA_negative>
159.09

>  <ASA_hydrophobic>
456.79

>  <ASA_polar>
269.05

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.99
11.00	-2.19
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.30
7.00	29.04
8.00	29.98
9.00	30.76
10.00	30.98
11.00	31.11
12.00	31.77
13.00	33.22
14.00	34.55

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.96
8.00	7.02
9.00	6.24
10.00	6.02
11.00	5.89
12.00	5.23
13.00	3.78
14.00	2.45

>  <refractivity>
151.61

>  <resonant_structures>
200

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;0;1;1;1;0;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;0;1;2;2;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
132.06

>  <maximal_proj_radius>
8.32

>  <minimal_proj_area>
85.96

>  <minimal_proj_radius>
7.42

$$$$
443917
  Mrv0541 05091613032D          

 41 45  0  0  1  0            999 V2000
    4.5080    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.6649    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1348    2.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -3.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -3.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
 17  5  1  6  0  0  0
 23  6  1  6  0  0  0
  6 27  1  0  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 28  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 38  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000017

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8.10.18-24.26-27.31-36H.9H2.1H3.(H2-.28.29.30)/p+1/t10-.18+.19-.20+.21+.22-.23+.24+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=IFYOHQQBIKDHFT-ASZXTAQUSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.7330352156036

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
579.1713807

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O14

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.73

>  <JCHEM_LOGP>
-0.35970000000000013

>  <ALOGPS_LOGS>
-2.85

>  <JCHEM_MASS>
579.5266

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535846227977437

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396817813952819

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

>  <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

>  <JCHEM_REFRACTIVITY>
145.14619999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
579.53

>  <empirical_formula>
C27H31O14

>  <atomic_composition_%w>
C (55.96%) - H (5.39%) - O (38.65%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
321.65

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
-0.36

>  <topological_PSA>
232.13

>  <molecular_polarizability>
56.42

>  <molecular_polarizability_avg>
55.73

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.36
1.00	-0.36
2.00	-0.36
3.00	-0.36
4.00	-0.36
5.00	-0.38
6.00	-0.51
7.00	-1.15
8.00	-2.62
9.00	-4.76
10.00	-6.69
11.00	-7.81
12.00	-8.47
13.00	-9.99
14.00	-12.85

>  <Balaba_index>
1.19

>  <Harary_index>
189.92

>  <hyper_Wiener_index>
29598

>  <Platt_index>
134

>  <Randic_index>
19.44

>  <Szeged_index>
9488

>  <Wiener_index>
5794

>  <Wiener_polarity>
76

>  <vdwaals_surface_area>
747.36

>  <Accessible_Surface_Area>
707.25

>  <ASA_positive>
519.11

>  <ASA_negative>
188.14

>  <ASA_hydrophobic>
407.32

>  <ASA_polar>
299.93

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.17
8.00	-1.10
9.00	-1.78
10.00	-2.00
11.00	-2.19
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.04
6.00	26.30
7.00	27.04
8.00	28.00
9.00	28.77
10.00	28.98
11.00	29.11
12.00	29.77
13.00	31.22
14.00	32.55

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.96
8.00	7.00
9.00	6.23
10.00	6.02
11.00	5.89
12.00	5.23
13.00	3.78
14.00	2.45

>  <refractivity>
145.15

>  <resonant_structures>
133

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
130.52

>  <maximal_proj_radius>
8.07

>  <minimal_proj_area>
90.93

>  <minimal_proj_radius>
6.98

$$$$
PE000018
  Mrv0541 05091613042D          

 20 22  0  0  0  0            999 V2000
    1.0718   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2475    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000018

>  <SMILES>
OC1=CC=C(C=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H.(H3-.16.17.18.19)/p+1

>  <INCHI_KEY>
InChIKey=XVFMGWDSJLBXDZ-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.163354859573055

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
271.060648462

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C15H11O5

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
2.94

>  <JCHEM_LOGP>
3.3346999999999998

>  <ALOGPS_LOGS>
-4.00

>  <JCHEM_MASS>
271.2448

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.836039264332032

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.031686246556322

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.580184858475961

>  <JCHEM_POLAR_SURFACE_AREA>
94.06

>  <JCHEM_REFRACTIVITY>
82.1322

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.10e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pelargonidin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
271.24

>  <empirical_formula>
C15H11O5

>  <atomic_composition_%w>
C (66.42%) - H (4.09%) - O (29.49%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
74.16

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.33

>  <topological_PSA>
94.06

>  <molecular_polarizability>
29.73

>  <molecular_polarizability_avg>
27.16

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=C(O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	3.33
1.00	3.33
2.00	3.33
3.00	3.33
4.00	3.33
5.00	3.30
6.00	3.03
7.00	2.02
8.00	0.32
9.00	-1.82
10.00	-3.89
11.00	-5.21
12.00	-5.67
13.00	-5.74
14.00	-5.75

>  <Balaba_index>
1.50

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2517

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1498

>  <Wiener_index>
787

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
344.15

>  <Accessible_Surface_Area>
433.95

>  <ASA_positive>
316.97

>  <ASA_negative>
116.98

>  <ASA_hydrophobic>
257.38

>  <ASA_polar>
176.58

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.90
6.00	0.36
7.00	-0.73
8.00	-1.84
9.00	-2.65
10.00	-2.95
11.00	-3.00
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
6.36

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.01
5.00	8.09
6.00	8.58
7.00	9.65
8.00	10.71
9.00	11.62
10.00	11.95
11.00	11.99
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	3.99
5.00	3.91
6.00	3.42
7.00	2.35
8.00	1.29
9.00	0.38
10.00	0.05
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
82.13

>  <resonant_structures>
133

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;2;2;1;0;1;1;1;0;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.94

>  <maximal_proj_radius>
6.96

>  <minimal_proj_area>
36.82

>  <minimal_proj_radius>
4.51

$$$$
128861
  Mrv0541 05091613052D          

 21 23  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000019

>  <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H.(H4-.16.17.18.19.20)/p+1

>  <INCHI_KEY>
InChIKey=VEVZSMAEJFVWIL-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.110069501625965

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
287.055563084

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C15H11O6

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.41

>  <JCHEM_LOGP>
3.050299999999999

>  <ALOGPS_LOGS>
-3.82

>  <JCHEM_MASS>
287.2442

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.813753123371921

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.00991135705979

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.871469355134587

>  <JCHEM_POLAR_SURFACE_AREA>
114.29000000000002

>  <JCHEM_REFRACTIVITY>
84.1131

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
4.89e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cyanidin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-1??-chromen-1-ylium

>  <mass>
287.24

>  <empirical_formula>
C15H11O6

>  <atomic_composition_%w>
C (62.72%) - H (3.86%) - O (33.42%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
146.02

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
3.05

>  <topological_PSA>
114.29

>  <molecular_polarizability>
30.34

>  <molecular_polarizability_avg>
28.11

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(=[OH+])C2=CC(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.05
1.00	3.05
2.00	3.05
3.00	3.05
4.00	3.05
5.00	3.01
6.00	2.73
7.00	1.70
8.00	-0.10
9.00	-2.45
10.00	-4.57
11.00	-5.79
12.00	-6.44
13.00	-7.28
14.00	-8.12

>  <Balaba_index>
1.45

>  <Harary_index>
73.26

>  <hyper_Wiener_index>
2918

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1682

>  <Wiener_index>
894

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
354.96

>  <Accessible_Surface_Area>
440.16

>  <ASA_positive>
319.68

>  <ASA_negative>
120.47

>  <ASA_hydrophobic>
228.29

>  <ASA_polar>
211.86

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.89
6.00	0.34
7.00	-0.81
8.00	-2.06
9.00	-2.82
10.00	-3.00
11.00	-3.19
12.00	-3.70
13.00	-3.96
14.00	-4.00

>  <isoelectric_point>
6.32

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.01
5.00	10.09
6.00	10.60
7.00	11.70
8.00	12.90
9.00	13.79
10.00	13.99
11.00	14.15
12.00	14.64
13.00	14.95
14.00	14.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	4.99
5.00	4.91
6.00	4.40
7.00	3.30
8.00	2.10
9.00	1.21
10.00	1.01
11.00	0.85
12.00	0.36
13.00	0.05
14.00	0.01

>  <refractivity>
84.11

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.88

>  <maximal_proj_radius>
7.08

>  <minimal_proj_area>
35.68

>  <minimal_proj_radius>
3.96

$$$$
441765
  Mrv0541 05091613062D          

 46 50  0  0  1  0            999 V2000
    5.2224   -1.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7797   -3.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -2.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603   -2.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9468   -1.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3904    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.8494    1.4103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.7347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7892   -2.7797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5084   -2.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -2.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0796   -2.3589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5180   -1.5505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -1.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0891   -1.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -0.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
 26  3  1  6  0  0  0
  3 30  1  0  0  0  0
 27  4  1  6  0  0  0
  4 31  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  1  0  0  0
 20  7  1  6  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 24 10  1  1  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 38  1  0  0  0  0
 15 42  1  0  0  0  0
 15 45  1  0  0  0  0
 16 43  1  0  0  0  0
 16 46  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 27  1  0  0  0  0
 25 29  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000020

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

>  <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7.18-19.21-26.28-31.34-39H.8-9H2.1-2H3.(H-.32.33)/p+1/t18-.19-.21-.22-.23+.24+.25-.26-.28-.29-/m1/s1

>  <INCHI_KEY>
InChIKey=CILLXFBAACIQNS-BTXJZROQSA-O

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
62.883404025847156

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
655.187424694

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C29H35O17

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.01

>  <JCHEM_LOGP>
-2.497300000000001

>  <ALOGPS_LOGS>
-2.88

>  <JCHEM_MASS>
655.578

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.875495921955045

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.642099450990851

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

>  <JCHEM_POLAR_SURFACE_AREA>
270.81999999999994

>  <JCHEM_REFRACTIVITY>
159.34739999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
9.20e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1??-chromen-1-ylium

>  <mass>
655.58

>  <empirical_formula>
C29H35O17

>  <atomic_composition_%w>
C (53.13%) - H (5.38%) - O (41.49%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
346.86

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
10

>  <logP>
-2.50

>  <topological_PSA>
270.82

>  <molecular_polarizability>
62.21

>  <molecular_polarizability_avg>
62.88

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=[OH+])C=C2O1

>  <logD>
0.00	-2.50
1.00	-2.50
2.00	-2.50
3.00	-2.50
4.00	-2.50
5.00	-2.51
6.00	-2.59
7.00	-3.05
8.00	-4.21
9.00	-5.80
10.00	-7.03
11.00	-7.61
12.00	-8.09
13.00	-9.76
14.00	-13.05

>  <Balaba_index>
1.36

>  <Harary_index>
229.09

>  <hyper_Wiener_index>
36395

>  <Platt_index>
148

>  <Randic_index>
21.91

>  <Szeged_index>
12298

>  <Wiener_index>
7334

>  <Wiener_polarity>
89

>  <vdwaals_surface_area>
854.75

>  <Accessible_Surface_Area>
778.36

>  <ASA_positive>
609.02

>  <ASA_negative>
169.34

>  <ASA_hydrophobic>
457.61

>  <ASA_polar>
320.75

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.80
7.00	0.18
8.00	-0.55
9.00	-0.93
10.00	-1.01
11.00	-1.20
12.00	-2.19
13.00	-3.99
14.00	-5.71

>  <isoelectric_point>
7.24

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.02
6.00	32.19
7.00	32.81
8.00	33.54
9.00	33.93
10.00	34.01
11.00	34.12
12.00	34.85
13.00	36.54
14.00	38.02

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.98
6.00	9.81
7.00	9.19
8.00	8.46
9.00	8.07
10.00	7.99
11.00	7.88
12.00	7.15
13.00	5.46
14.00	3.98

>  <refractivity>
159.35

>  <resonant_structures>
200

>  <number_of_bonds>
85

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
17

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
81

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
147.11

>  <maximal_proj_radius>
8.77

>  <minimal_proj_area>
82.76

>  <minimal_proj_radius>
6.66

$$$$
PE000021
  Mrv0541 05091613082D          

 53 58  0  0  0  0            999 V2000
   -2.8573   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.6813    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000021

>  <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7.10.19-28.30-34.39-46H.8-9H2.1H3.(H3-.35.36.37.38)/p+1

>  <INCHI_KEY>
InChIKey=MSUVUDCULKNUJL-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.11033637784868

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
757.219118752

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C33H41O20

>  <JCHEM_IUPAC>
3-[(4.5-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.05

>  <JCHEM_LOGP>
-2.7608000000000024

>  <ALOGPS_LOGS>
-2.28

>  <JCHEM_MASS>
757.6666

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.457953116791116

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326300212073

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118399

>  <JCHEM_POLAR_SURFACE_AREA>
331.51

>  <JCHEM_REFRACTIVITY>
179.54040000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
4.16e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(4.5-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-[(4.5-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
757.67

>  <empirical_formula>
C33H41O20

>  <atomic_composition_%w>
C (52.31%) - H (5.45%) - O (42.23%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
379.61

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
13

>  <logP>
-2.76

>  <topological_PSA>
331.51

>  <molecular_polarizability>
70.85

>  <molecular_polarizability_avg>
73.01

>  <rotatable_bonds>
9

>  <SMILES_format>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-2.76
1.00	-2.76
2.00	-2.76
3.00	-2.76
4.00	-2.76
5.00	-2.78
6.00	-2.91
7.00	-3.58
8.00	-5.18
9.00	-7.50
10.00	-9.43
11.00	-10.45
12.00	-11.40
13.00	-13.75
14.00	-17.41

>  <Balaba_index>
1.22

>  <Harary_index>
279.04

>  <hyper_Wiener_index>
58467

>  <Platt_index>
174

>  <Randic_index>
25.09

>  <Szeged_index>
17318

>  <Wiener_index>
10816

>  <Wiener_polarity>
102

>  <vdwaals_surface_area>
964.05

>  <Accessible_Surface_Area>
856.44

>  <ASA_positive>
639.19

>  <ASA_negative>
217.25

>  <ASA_hydrophobic>
451.68

>  <ASA_polar>
404.76

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.94
6.00	0.55
7.00	-0.54
8.00	-1.42
9.00	-1.91
10.00	-2.05
11.00	-2.51
12.00	-4.25
13.00	-6.71
14.00	-8.96

>  <isoelectric_point>
6.54

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.04
6.00	38.31
7.00	39.10
8.00	40.21
9.00	40.88
10.00	41.02
11.00	41.29
12.00	42.45
13.00	44.23
14.00	45.43

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.90
8.00	10.79
9.00	10.12
10.00	9.98
11.00	9.71
12.00	8.55
13.00	6.77
14.00	5.57

>  <refractivity>
179.54

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;0;0;1;1;1;0;0;1;1;1;1;1;0;1;1;0;0;0;1;1;1;0;1;1;1;0;0;0;1;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
159.05

>  <maximal_proj_radius>
9.97

>  <minimal_proj_area>
95.66

>  <minimal_proj_radius>
7.61

$$$$
23724704
  Mrv0541 05091613092D          

 42 46  0  0  1  0            999 V2000
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 19  1  1  6  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  6  0  0  0
 21  5  1  6  0  0  0
  5 28  1  0  0  0  0
 18  6  1  1  0  0  0
 20  7  1  1  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 29  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 39  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 22 26  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000022

>  <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7.17-23.25-29.33-37H.8-9H2.(H2-.30.31.32)/p+1/t17-.18-.19-.20-.21+.22+.23-.25-.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=HASVPNDDKSXPGU-WGNLCONDSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.699034098038226

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
595.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O15

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.10

>  <JCHEM_LOGP>
-1.4453000000000005

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
595.526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535847866101228

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396815323828055

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999999

>  <JCHEM_REFRACTIVITY>
146.68989999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C27H31O15

>  <atomic_composition_%w>
C (54.45%) - H (5.25%) - O (40.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
330.97

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-1.45

>  <topological_PSA>
252.36

>  <molecular_polarizability>
57.10

>  <molecular_polarizability_avg>
57.64

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.45
1.00	-1.45
2.00	-1.45
3.00	-1.45
4.00	-1.45
5.00	-1.46
6.00	-1.59
7.00	-2.23
8.00	-3.70
9.00	-5.85
10.00	-7.77
11.00	-8.88
12.00	-9.44
13.00	-10.71
14.00	-13.40

>  <Balaba_index>
1.27

>  <Harary_index>
201.36

>  <hyper_Wiener_index>
26768

>  <Platt_index>
136

>  <Randic_index>
20.01

>  <Szeged_index>
9424

>  <Wiener_index>
5720

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
756.41

>  <Accessible_Surface_Area>
714.99

>  <ASA_positive>
537.45

>  <ASA_negative>
177.54

>  <ASA_hydrophobic>
390.39

>  <ASA_polar>
324.60

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.10
9.00	-1.78
10.00	-1.99
11.00	-2.10
12.00	-2.73
13.00	-4.30
14.00	-6.12

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.30
7.00	29.04
8.00	30.00
9.00	30.77
10.00	30.98
11.00	31.07
12.00	31.58
13.00	32.98
14.00	34.39

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.70
7.00	8.96
8.00	8.00
9.00	7.23
10.00	7.02
11.00	6.93
12.00	6.42
13.00	5.02
14.00	3.61

>  <refractivity>
146.69

>  <resonant_structures>
133

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
148.32

>  <maximal_proj_radius>
9.38

>  <minimal_proj_area>
78.32

>  <minimal_proj_radius>
6.90

$$$$
PE000023
  Mrv0541 05091613112D          

 66 71  0  0  0  0            999 V2000
   -0.0001    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7151   -0.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4286   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.7762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8571   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.7762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8571   -4.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5720   -3.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -4.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5720   -0.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869    0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.3014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4285    0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.3014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7148   -1.1264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0001   -1.5388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0001   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869   -1.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    3.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.5858    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568    0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.5725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -1.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -3.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3845   -2.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -4.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -4.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077   -2.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
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 13 14  1  1  0  0  0
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 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  6  0  0  0
 29 30  1  6  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
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 40 45  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  2  1  1  1  0  0  0
 25 24  1  6  0  0  0
 16 51  1  6  0  0  0
  7  6  1  1  0  0  0
 11 52  1  6  0  0  0
  2 53  1  6  0  0  0
  4 54  1  6  0  0  0
  7 55  1  6  0  0  0
  9 56  1  1  0  0  0
 11 57  1  1  0  0  0
 12 58  1  1  0  0  0
 13 59  1  6  0  0  0
 16 60  1  1  0  0  0
 17 61  1  6  0  0  0
 23 62  1  6  0  0  0
 25 63  1  1  0  0  0
 26 64  1  6  0  0  0
 27 65  1  1  0  0  0
 29 66  1  1  0  0  0
M  CHG  1  49   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000023

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)[C@]([H])(O[C@]3([H])OC(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8.11.19-28.30-34.38-45H.9-10H2.1H3.(H2-.35.36.37)/p+1/t11-.19?.20+.21-.22+.23+.24+.25-.26-.27+.28+.30+.31+.32-.33+/m0/s1

>  <INCHI_KEY>
InChIKey=YGSWCXGIDLPEGH-HVZHPKBVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.63880525474623

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
741.22420413

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C33H41O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.08

>  <JCHEM_LOGP>
-2.4764000000000026

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
741.6672

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535843045578907

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968149460864385

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
311.28000000000003

>  <JCHEM_REFRACTIVITY>
177.5595

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.62e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
741.67

>  <empirical_formula>
C33H41O19

>  <atomic_composition_%w>
C (53.44%) - H (5.57%) - O (40.99%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
398.96

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
12

>  <logP>
-2.48

>  <topological_PSA>
311.28

>  <molecular_polarizability>
70.18

>  <molecular_polarizability_avg>
71.63

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C=C3)[C@]([H])(O[C@]3([H])OC(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-2.48
1.00	-2.48
2.00	-2.48
3.00	-2.48
4.00	-2.48
5.00	-2.49
6.00	-2.63
7.00	-3.27
8.00	-4.73
9.00	-6.88
10.00	-8.81
11.00	-9.93
12.00	-10.59
13.00	-12.21
14.00	-15.39

>  <Balaba_index>
1.23

>  <Harary_index>
270.94

>  <hyper_Wiener_index>
55559

>  <Platt_index>
254

>  <Randic_index>
29.47

>  <Szeged_index>
16542

>  <Wiener_index>
10331

>  <Wiener_polarity>
99

>  <vdwaals_surface_area>
953.35

>  <Accessible_Surface_Area>
847.96

>  <ASA_positive>
640.17

>  <ASA_negative>
207.78

>  <ASA_hydrophobic>
483.57

>  <ASA_polar>
364.39

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.68
7.00	-0.06
8.00	-0.98
9.00	-1.75
10.00	-2.00
11.00	-2.25
12.00	-3.47
13.00	-5.74
14.00	-7.97

>  <isoelectric_point>
6.93

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.04
6.00	36.30
7.00	37.04
8.00	38.00
9.00	38.77
10.00	38.98
11.00	39.11
12.00	39.80
13.00	41.41
14.00	42.99

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.70
7.00	10.96
8.00	10.00
9.00	9.23
10.00	9.02
11.00	8.89
12.00	8.20
13.00	6.59
14.00	5.01

>  <refractivity>
177.56

>  <resonant_structures>
133

>  <number_of_bonds>
98

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
93

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;0;1;1;1;0;0;1;1;0;0;0;1;1;1;0;1;1;1;0;1;0;0;1;1;1;1;1;1;0;0;1;1;1;1;2;2;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
157.71

>  <maximal_proj_radius>
9.21

>  <minimal_proj_area>
97.35

>  <minimal_proj_radius>
6.93

$$$$
PE000024
  Mrv0541 05091613122D          

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 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
 25 42  1  6  0  0  0
 26 43  1  1  0  0  0
 27 44  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000024

>  <SMILES>
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c26-11-6-14(28)12-8-17(24(37-16(12)7-11)10-1-2-13(27)15(29)5-10)38-25-23(35)22(34)21(33)18(39-25)9-36-20(32)4-3-19(30)31/h1-2.5-8.18.21-23.25.33-35H.3-4.9H2.(H4-.26.27.28.29.30.31)/p+1/t18-.21-.22+.23-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=MIYGQTFETYBMKF-WVXUANQFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.139526379035445

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
549.124430508

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H25O14

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.68

>  <JCHEM_LOGP>
0.6079999999999979

>  <ALOGPS_LOGS>
-3.21

>  <JCHEM_MASS>
549.4576

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.389075763338537

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.661662511204582

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102975708135

>  <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

>  <JCHEM_REFRACTIVITY>
136.3023

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
549.46

>  <empirical_formula>
C25H25O14

>  <atomic_composition_%w>
C (54.65%) - H (4.59%) - O (40.77%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
161.84

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.61

>  <topological_PSA>
236.81

>  <molecular_polarizability>
52.15

>  <molecular_polarizability_avg>
52.06

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.61
1.00	0.61
2.00	0.60
3.00	0.52
4.00	0.10
5.00	-0.76
6.00	-1.87
7.00	-3.38
8.00	-5.40
9.00	-7.80
10.00	-9.74
11.00	-10.74
12.00	-11.55
13.00	-13.24
14.00	-15.68

>  <Balaba_index>
1.39

>  <Harary_index>
174.30

>  <hyper_Wiener_index>
25576

>  <Platt_index>
152

>  <Randic_index>
20.15

>  <Szeged_index>
8028

>  <Wiener_index>
5112

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
693.30

>  <Accessible_Surface_Area>
710.22

>  <ASA_positive>
487.47

>  <ASA_negative>
222.75

>  <ASA_hydrophobic>
348.87

>  <ASA_polar>
361.35

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.98
3.00	0.82
4.00	0.31
5.00	-0.00
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.03
11.00	-3.33
12.00	-4.25
13.00	-5.32
14.00	-6.07

>  <isoelectric_point>
4.99

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.02
3.00	24.18
4.00	24.69
5.00	25.00
6.00	25.30
7.00	26.09
8.00	27.21
9.00	27.88
10.00	28.02
11.00	28.25
12.00	29.13
13.00	30.23
14.00	31.01

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.98
3.00	7.82
4.00	7.31
5.00	7.00
6.00	6.70
7.00	5.91
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
136.30

>  <resonant_structures>
200

>  <number_of_bonds>
67

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
64

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
125.97

>  <maximal_proj_radius>
7.85

>  <minimal_proj_area>
86.69

>  <minimal_proj_radius>
7.29

$$$$
PE000025
  Mrv0541 05091613142D          

 43 46  0  0  0  0            999 V2000
   -0.7149   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.1682    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.3068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4286   -0.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7150   -1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.7194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8573   -1.5444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.9569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1437   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154   -2.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -3.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -1.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -2.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1397   -2.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8277   -2.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
 17 30  1  6  0  0  0
 13 31  1  1  0  0  0
 36 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 36 38  2  0  0  0  0
 13 39  1  6  0  0  0
 15 40  1  6  0  0  0
 17 41  1  1  0  0  0
 18 42  1  6  0  0  0
 27 43  1  1  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000025

>  <SMILES>
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4.7-9.18.21-23.25.32-34H.5-6.10H2.(H3-.26.27.28.29.30)/p+1/t18-.21-.22+.23-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=UBUSYXLSGMWUJJ-WVXUANQFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.9819394885447

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
533.129515886

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H25O13

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.72

>  <JCHEM_LOGP>
0.8923999999999993

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
533.4582

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.39756016840412

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.661678289536958

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102975708134

>  <JCHEM_POLAR_SURFACE_AREA>
216.57999999999998

>  <JCHEM_REFRACTIVITY>
134.3214

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
2.49e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
533.46

>  <empirical_formula>
C25H25O13

>  <atomic_composition_%w>
C (56.29%) - H (4.72%) - O (38.99%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
150.94

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.89

>  <topological_PSA>
216.58

>  <molecular_polarizability>
51.49

>  <molecular_polarizability_avg>
51.06

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.89
1.00	0.89
2.00	0.88
3.00	0.81
4.00	0.39
5.00	-0.48
6.00	-1.58
7.00	-3.07
8.00	-4.96
9.00	-7.18
10.00	-9.11
11.00	-10.22
12.00	-10.71
13.00	-11.58
14.00	-13.23

>  <Balaba_index>
1.41

>  <Harary_index>
167.32

>  <hyper_Wiener_index>
23886

>  <Platt_index>
148

>  <Randic_index>
19.74

>  <Szeged_index>
7538

>  <Wiener_index>
4804

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
684.02

>  <Accessible_Surface_Area>
723.86

>  <ASA_positive>
503.42

>  <ASA_negative>
220.44

>  <ASA_hydrophobic>
387.36

>  <ASA_polar>
336.50

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.98
3.00	0.82
4.00	0.31
5.00	0.00
6.00	-0.33
7.00	-1.16
8.00	-2.10
9.00	-2.78
10.00	-2.98
11.00	-3.07
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
5.00

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.02
3.00	22.18
4.00	22.69
5.00	22.99
6.00	23.30
7.00	24.04
8.00	25.00
9.00	25.77
10.00	25.98
11.00	26.06
12.00	26.42
13.00	27.27
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.98
3.00	6.82
4.00	6.31
5.00	6.01
6.00	5.70
7.00	4.96
8.00	4.00
9.00	3.23
10.00	3.02
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
134.32

>  <resonant_structures>
200

>  <number_of_bonds>
66

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
63

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;1;1;1;0;1;1;0;1;1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
131.14

>  <maximal_proj_radius>
8.63

>  <minimal_proj_area>
76.57

>  <minimal_proj_radius>
6.13

$$$$
PE000026
  Mrv0541 05091613152D          

 22 24  0  0  0  0            999 V2000
    1.0717    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000026

>  <SMILES>
OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H.(H5-.16.17.18.19.20.21)/p+1

>  <INCHI_KEY>
InChIKey=JKHRCGUTYDNCLE-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.025667879318764

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
303.050477706

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C15H11O7

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
2.07

>  <JCHEM_LOGP>
2.7659

>  <ALOGPS_LOGS>
-3.68

>  <JCHEM_MASS>
303.2436

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.774949095281735

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.98281104030415

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.871441762515588

>  <JCHEM_POLAR_SURFACE_AREA>
134.52

>  <JCHEM_REFRACTIVITY>
86.09399999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.08e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
delphinidin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
303.24

>  <empirical_formula>
C15H11O7

>  <atomic_composition_%w>
C (59.41%) - H (3.66%) - O (36.93%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
90.57

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
6

>  <logP>
2.77

>  <topological_PSA>
134.52

>  <molecular_polarizability>
30.96

>  <molecular_polarizability_avg>
29.03

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(=[OH+])C2=CC(O)=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	2.77
1.00	2.77
2.00	2.77
3.00	2.77
4.00	2.76
5.00	2.72
6.00	2.43
7.00	1.35
8.00	-0.61
9.00	-3.12
10.00	-5.25
11.00	-6.55
12.00	-7.55
13.00	-8.53
14.00	-9.49

>  <Balaba_index>
1.70

>  <Harary_index>
78.78

>  <hyper_Wiener_index>
3329

>  <Platt_index>
72

>  <Randic_index>
10.36

>  <Szeged_index>
1872

>  <Wiener_index>
1005

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
365.75

>  <Accessible_Surface_Area>
444.65

>  <ASA_positive>
324.35

>  <ASA_negative>
120.30

>  <ASA_hydrophobic>
198.65

>  <ASA_polar>
246.00

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.88
6.00	0.24
7.00	-1.06
8.00	-2.38
9.00	-2.92
10.00	-3.04
11.00	-3.33
12.00	-4.07
13.00	-4.76
14.00	-4.97

>  <isoelectric_point>
6.19

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.01
5.00	12.10
6.00	12.63
7.00	13.80
8.00	15.15
9.00	15.89
10.00	16.13
11.00	16.64
12.00	16.98
13.00	17.27
14.00	17.79

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	5.99
5.00	5.90
6.00	5.37
7.00	4.20
8.00	2.85
9.00	2.11
10.00	1.87
11.00	1.36
12.00	1.02
13.00	0.73
14.00	0.21

>  <refractivity>
86.09

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;2;2;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
83.66

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
38.19

>  <minimal_proj_radius>
4.09

$$$$
PE000027
  Mrv0541 05091613162D          

 33 36  0  0  0  0            999 V2000
    1.0718    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  CHG  1  25   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000027

>  <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5.15.17-19.21-22.28-30H.6H2.(H4-.23.24.25.26.27)/p+1

>  <INCHI_KEY>
InChIKey=XENHPQQLDPAYIJ-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.559981705934845

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
465.103301136

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
0.10259999999999869

>  <ALOGPS_LOGS>
-2.77

>  <JCHEM_MASS>
465.3842

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.29353247768773

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

>  <JCHEM_POLAR_SURFACE_AREA>
213.66999999999996

>  <JCHEM_REFRACTIVITY>
118.2384

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
465.38

>  <empirical_formula>
C21H21O12

>  <atomic_composition_%w>
C (54.2%) - H (4.55%) - O (41.25%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
201.28

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
0.10

>  <topological_PSA>
213.67

>  <molecular_polarizability>
44.67

>  <molecular_polarizability_avg>
43.56

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.10
1.00	0.10
2.00	0.10
3.00	0.10
4.00	0.10
5.00	0.08
6.00	-0.06
7.00	-0.78
8.00	-2.59
9.00	-5.04
10.00	-6.92
11.00	-7.98
12.00	-9.11
13.00	-10.97
14.00	-13.68

>  <Balaba_index>
1.51

>  <Harary_index>
142.60

>  <hyper_Wiener_index>
11935

>  <Platt_index>
108

>  <Randic_index>
15.60

>  <Szeged_index>
5142

>  <Wiener_index>
2966

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
571.56

>  <Accessible_Surface_Area>
549.41

>  <ASA_positive>
406.32

>  <ASA_negative>
143.09

>  <ASA_hydrophobic>
246.05

>  <ASA_polar>
303.36

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.50
12.00	-3.69
13.00	-5.17
14.00	-6.26

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.33
7.00	23.23
8.00	24.44
9.00	24.94
10.00	25.14
11.00	25.69
12.00	26.43
13.00	27.65
14.00	28.87

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.67
7.00	7.77
8.00	6.56
9.00	6.06
10.00	5.86
11.00	5.31
12.00	4.57
13.00	3.35
14.00	2.13

>  <refractivity>
118.24

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;0;0;0;1;1;1;1;1;0;1;0;0;1;1;2;1;1;1;1;2;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
104.13

>  <maximal_proj_radius>
7.66

>  <minimal_proj_area>
71.71

>  <minimal_proj_radius>
5.83

$$$$
PE000028
  Mrv0541 05091613172D          

 33 36  0  0  0  0            999 V2000
   -2.0920   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -7.0125    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6630   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0514   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4804  -10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4804   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  0  0  0  0
  9 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  1  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000028

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5.15.17-19.21-22.28-30H.6H2.(H4-.23.24.25.26.27)/p+1/t15-.17-.18+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=XENHPQQLDPAYIJ-PEVLUNPASA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.912311715146814

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
465.103301136

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
0.10259999999999869

>  <ALOGPS_LOGS>
-2.77

>  <JCHEM_MASS>
465.3842

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.29353247768773

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

>  <JCHEM_POLAR_SURFACE_AREA>
213.67

>  <JCHEM_REFRACTIVITY>
118.23839999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
delphinidin 3-glucoside

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
465.38

>  <empirical_formula>
C21H21O12

>  <atomic_composition_%w>
C (54.2%) - H (4.55%) - O (41.25%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
202.44

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
0.10

>  <topological_PSA>
213.67

>  <molecular_polarizability>
44.67

>  <molecular_polarizability_avg>
43.91

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.10
1.00	0.10
2.00	0.10
3.00	0.10
4.00	0.10
5.00	0.08
6.00	-0.06
7.00	-0.78
8.00	-2.59
9.00	-5.04
10.00	-6.92
11.00	-7.98
12.00	-9.11
13.00	-10.97
14.00	-13.68

>  <Balaba_index>
1.51

>  <Harary_index>
142.60

>  <hyper_Wiener_index>
11935

>  <Platt_index>
108

>  <Randic_index>
15.60

>  <Szeged_index>
5142

>  <Wiener_index>
2966

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
572.14

>  <Accessible_Surface_Area>
580.76

>  <ASA_positive>
425.84

>  <ASA_negative>
154.92

>  <ASA_hydrophobic>
262.28

>  <ASA_polar>
318.47

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.50
12.00	-3.69
13.00	-5.17
14.00	-6.26

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.33
7.00	23.23
8.00	24.44
9.00	24.94
10.00	25.14
11.00	25.69
12.00	26.43
13.00	27.65
14.00	28.87

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.67
7.00	7.77
8.00	6.56
9.00	6.06
10.00	5.86
11.00	5.31
12.00	4.57
13.00	3.35
14.00	2.13

>  <refractivity>
118.24

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.59

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
64.39

>  <minimal_proj_radius>
6.16

$$$$
25087690
  Mrv0541 05091613182D          

 31 34  0  0  1  0            999 V2000
    3.5220   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1   6   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000029

>  <SMILES>
O[C@H]1CO[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7/h1-5.13.17-18.20.25.27-28H.6H2.(H4-.21.22.23.24.26)/p+1/t13-.17-.18+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=XZUBZVMZVWFBNE-RDOJZNBBSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.385933688443245

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
435.09273645

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H19O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.25

>  <JCHEM_LOGP>
0.7750999999999988

>  <ALOGPS_LOGS>
-2.92

>  <JCHEM_MASS>
435.3583

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.2935365720613285

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3666130787505235

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.52659856908344

>  <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

>  <JCHEM_REFRACTIVITY>
112.2759

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
5.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
435.36

>  <empirical_formula>
C20H19O11

>  <atomic_composition_%w>
C (55.18%) - H (4.4%) - O (40.42%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
200.25

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.78

>  <topological_PSA>
193.44

>  <molecular_polarizability>
42.17

>  <molecular_polarizability_avg>
41.38

>  <rotatable_bonds>
3

>  <SMILES_format>
O[C@H]1CO[C@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O

>  <logD>
0.00	0.78
1.00	0.78
2.00	0.78
3.00	0.77
4.00	0.77
5.00	0.76
6.00	0.61
7.00	-0.11
8.00	-1.92
9.00	-4.37
10.00	-6.25
11.00	-7.31
12.00	-8.42
13.00	-10.21
14.00	-12.81

>  <Balaba_index>
1.36

>  <Harary_index>
130.06

>  <hyper_Wiener_index>
9831

>  <Platt_index>
102

>  <Randic_index>
14.65

>  <Szeged_index>
4430

>  <Wiener_index>
2518

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
529.30

>  <Accessible_Surface_Area>
538.53

>  <ASA_positive>
391.51

>  <ASA_negative>
147.01

>  <ASA_hydrophobic>
251.79

>  <ASA_polar>
286.73

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.49
12.00	-3.63
13.00	-4.99
14.00	-5.98

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.33
7.00	21.23
8.00	22.44
9.00	22.94
10.00	23.14
11.00	23.69
12.00	24.39
13.00	25.53
14.00	26.78

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.67
7.00	6.77
8.00	5.56
9.00	5.06
10.00	4.86
11.00	4.31
12.00	3.61
13.00	2.47
14.00	1.22

>  <refractivity>
112.28

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
113.95

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
61.74

>  <minimal_proj_radius>
7.08

$$$$
PE000030
  Mrv0541 05091613192D          

 23 25  0  0  0  0            999 V2000
    1.0725    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000030

>  <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H.1H3.(H4-.17.18.19.20.21)/p+1

>  <INCHI_KEY>
InChIKey=AFOLOMGWVXKIQL-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.099222921920834

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
317.06612777

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C16H13O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-3.5.7-trihydroxy-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
2.797599999999999

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
317.2702

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.813704967776694

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.99308793532469

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.912946742864687

>  <JCHEM_POLAR_SURFACE_AREA>
123.52000000000001

>  <JCHEM_REFRACTIVITY>
90.57629999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.16e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
petunidin

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-3.5.7-trihydroxy-1??-chromen-1-ylium

>  <mass>
317.27

>  <empirical_formula>
C16H13O7

>  <atomic_composition_%w>
C (60.57%) - H (4.13%) - O (35.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
97.25

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.80

>  <topological_PSA>
123.52

>  <molecular_polarizability>
32.87

>  <molecular_polarizability_avg>
31.10

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(=CC(O)=C1O)C1=C(O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	2.80
1.00	2.80
2.00	2.80
3.00	2.80
4.00	2.79
5.00	2.76
6.00	2.47
7.00	1.45
8.00	-0.24
9.00	-2.39
10.00	-4.47
11.00	-5.82
12.00	-6.52
13.00	-7.33
14.00	-8.21

>  <Balaba_index>
1.63

>  <Harary_index>
83.83

>  <hyper_Wiener_index>
3873

>  <Platt_index>
74

>  <Randic_index>
10.90

>  <Szeged_index>
2084

>  <Wiener_index>
1138

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
402.58

>  <Accessible_Surface_Area>
502.63

>  <ASA_positive>
388.48

>  <ASA_negative>
114.16

>  <ASA_hydrophobic>
282.71

>  <ASA_polar>
219.93

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.88
6.00	0.28
7.00	-0.85
8.00	-1.87
9.00	-2.67
10.00	-2.98
11.00	-3.19
12.00	-3.71
13.00	-3.96
14.00	-4.00

>  <isoelectric_point>
6.25

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.01
5.00	12.09
6.00	12.61
7.00	13.67
8.00	14.73
9.00	15.64
10.00	15.96
11.00	16.09
12.00	16.52
13.00	16.91
14.00	16.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	4.99
5.00	4.91
6.00	4.39
7.00	3.33
8.00	2.27
9.00	1.36
10.00	1.04
11.00	0.91
12.00	0.48
13.00	0.09
14.00	0.01

>  <refractivity>
90.58

>  <resonant_structures>
200

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;2;2;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.37

>  <maximal_proj_radius>
7.15

>  <minimal_proj_area>
45.99

>  <minimal_proj_radius>
4.83

$$$$
PE000031
  Mrv0541 05091613212D          

 34 37  0  0  0  0            999 V2000
   -1.7852    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.2368    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -3.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  15   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000031

>  <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6.16.18-20.22-23.28-30H.7H2.1H3.(H3-.24.25.26.27)/p+1

>  <INCHI_KEY>
InChIKey=CCQDWIRWKWIUKK-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.75451104504359

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
479.1189512

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O12

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.04

>  <JCHEM_LOGP>
0.1343000000000003

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
479.4108

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542558684128934

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358831401566

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
202.66999999999996

>  <JCHEM_REFRACTIVITY>
122.72069999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.57e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
479.41

>  <empirical_formula>
C22H23O12

>  <atomic_composition_%w>
C (55.12%) - H (4.84%) - O (40.05%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
214.23

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.13

>  <topological_PSA>
202.67

>  <molecular_polarizability>
46.56

>  <molecular_polarizability_avg>
45.82

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.13
1.00	0.13
2.00	0.13
3.00	0.13
4.00	0.13
5.00	0.12
6.00	-0.02
7.00	-0.66
8.00	-2.11
9.00	-4.22
10.00	-6.15
11.00	-7.33
12.00	-8.20
13.00	-9.88
14.00	-12.45

>  <Balaba_index>
1.48

>  <Harary_index>
148.74

>  <hyper_Wiener_index>
13124

>  <Platt_index>
110

>  <Randic_index>
16.14

>  <Szeged_index>
5530

>  <Wiener_index>
3212

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
609.35

>  <Accessible_Surface_Area>
632.01

>  <ASA_positive>
485.48

>  <ASA_negative>
146.53

>  <ASA_hydrophobic>
342.27

>  <ASA_polar>
289.74

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.34
12.00	-3.26
13.00	-4.36
14.00	-5.28

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.04
8.00	23.97
9.00	24.75
10.00	24.99
11.00	25.20
12.00	26.04
13.00	27.23
14.00	28.18

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.70
7.00	6.96
8.00	6.03
9.00	5.25
10.00	5.01
11.00	4.80
12.00	3.96
13.00	2.77
14.00	1.82

>  <refractivity>
122.72

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;0;0;1;1;1;1;1;0;1;1;0;0;0;1;1;0;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.87

>  <maximal_proj_radius>
7.65

>  <minimal_proj_area>
72.79

>  <minimal_proj_radius>
6.25

$$$$
PE000032
  Mrv0541 05091613222D          

 34 37  0  0  0  0            999 V2000
   -1.7861   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0863    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1106   -2.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260   -1.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651   -3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -2.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  1  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000032

>  <SMILES>
[H][C@@]1(CO)O[C@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6.16-18.20-21.26-27H.7H2.(H3-.22.23.24.25)/p+1/t16-.17-.18+.20-/m0/s1

>  <INCHI_KEY>
InChIKey=SBBFXSBQYRSIPP-GNBUJSLZSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.012050327796324

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
419.097821828

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H19O10

>  <JCHEM_IUPAC>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.45

>  <JCHEM_LOGP>
1.0594999999999994

>  <ALOGPS_LOGS>
-3.05

>  <JCHEM_MASS>
419.3589

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457962066012986

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

>  <JCHEM_REFRACTIVITY>
110.29499999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
419.36

>  <empirical_formula>
C20H19O10

>  <atomic_composition_%w>
C (57.28%) - H (4.57%) - O (38.15%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
184.16

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
1.06

>  <topological_PSA>
173.21

>  <molecular_polarizability>
41.52

>  <molecular_polarizability_avg>
40.06

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.06
1.00	1.06
2.00	1.06
3.00	1.06
4.00	1.06
5.00	1.04
6.00	0.91
7.00	0.24
8.00	-1.36
9.00	-3.68
10.00	-5.61
11.00	-6.61
12.00	-7.38
13.00	-8.92
14.00	-11.01

>  <Balaba_index>
1.38

>  <Harary_index>
123.39

>  <hyper_Wiener_index>
9018

>  <Platt_index>
122

>  <Randic_index>
15.65

>  <Szeged_index>
3857

>  <Wiener_index>
2328

>  <Wiener_polarity>
53

>  <vdwaals_surface_area>
523.11

>  <Accessible_Surface_Area>
524.88

>  <ASA_positive>
399.46

>  <ASA_negative>
125.42

>  <ASA_hydrophobic>
267.21

>  <ASA_polar>
257.67

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.89
10.00	-2.03
11.00	-2.31
12.00	-3.15
13.00	-3.99
14.00	-4.79

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.31
7.00	19.10
8.00	20.21
9.00	20.88
10.00	21.02
11.00	21.24
12.00	22.07
13.00	22.94
14.00	23.71

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.76
12.00	2.93
13.00	2.06
14.00	1.29

>  <refractivity>
110.29

>  <resonant_structures>
200

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
49

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;1;1;0;1;1;1;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
99.00

>  <maximal_proj_radius>
7.22

>  <minimal_proj_area>
63.14

>  <minimal_proj_radius>
5.74

$$$$
PE000033
  Mrv0541 05091613232D          

 34 37  0  0  0  0            999 V2000
   -1.7864   -1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4073    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3570    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    3.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0715   -2.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860   -2.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7860   -1.4802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0715   -1.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5004   -1.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 29 10  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 27 31  1  1  0  0  0
 26 32  1  6  0  0  0
 25 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000033

>  <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6.16.18-20.22-23.28-30H.7H2.1H3.(H3-.24.25.26.27)/p+1/t16-.18-.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=CCQDWIRWKWIUKK-QKYBYQKWSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.126743122039784

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
479.1189512

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O12

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <ALOGPS_LOGP>
1.04

>  <JCHEM_LOGP>
0.1343000000000003

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
479.4108

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542558684128934

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358831401566

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
202.67

>  <JCHEM_REFRACTIVITY>
122.72069999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.57e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
petunidin 3-glucoside

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
479.41

>  <empirical_formula>
C22H23O12

>  <atomic_composition_%w>
C (55.12%) - H (4.84%) - O (40.05%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
201.94

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.13

>  <topological_PSA>
202.67

>  <molecular_polarizability>
46.56

>  <molecular_polarizability_avg>
46.02

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(=CC(O)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.13
1.00	0.13
2.00	0.13
3.00	0.13
4.00	0.13
5.00	0.12
6.00	-0.02
7.00	-0.66
8.00	-2.11
9.00	-4.22
10.00	-6.15
11.00	-7.33
12.00	-8.20
13.00	-9.88
14.00	-12.45

>  <Balaba_index>
1.48

>  <Harary_index>
148.74

>  <hyper_Wiener_index>
13124

>  <Platt_index>
110

>  <Randic_index>
16.14

>  <Szeged_index>
5530

>  <Wiener_index>
3212

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
606.85

>  <Accessible_Surface_Area>
615.81

>  <ASA_positive>
470.22

>  <ASA_negative>
145.60

>  <ASA_hydrophobic>
331.98

>  <ASA_polar>
283.83

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.34
12.00	-3.26
13.00	-4.36
14.00	-5.28

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.04
8.00	23.97
9.00	24.75
10.00	24.99
11.00	25.20
12.00	26.04
13.00	27.23
14.00	28.18

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.70
7.00	6.96
8.00	6.03
9.00	5.25
10.00	5.01
11.00	4.80
12.00	3.96
13.00	2.77
14.00	1.82

>  <refractivity>
122.72

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;0;1;1;1;1;1;0;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
116.84

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
66.74

>  <minimal_proj_radius>
7.03

$$$$
PE000034
  Mrv0541 05091613242D          

 38 41  0  0  0  0            999 V2000
    1.0711   -0.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3575   -1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.2492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3575   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7860   -2.2492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0711   -2.6616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    3.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.4617    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -0.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -3.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431   -3.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -3.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 33  1  6  0  0  0
  2  1  1  1  0  0  0
  2 34  1  6  0  0  0
  4 35  1  6  0  0  0
  7 36  1  1  0  0  0
  8 37  1  6  0  0  0
  9 38  1  6  0  0  0
M  CHG  1  32   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000034

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7.17-20.22-23.27-29H.8H2.1H3.(H2-.24.25.26)/p+1/t17-.18+.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=ZZWPMFROUHHAKY-VRRLNDPFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.090718646280386

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
0.41869999999999963

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538794373972953

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
182.43999999999997

>  <JCHEM_REFRACTIVITY>
120.7398

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
206.34

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.42

>  <topological_PSA>
182.44

>  <molecular_polarizability>
45.91

>  <molecular_polarizability_avg>
45.09

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.42
1.00	0.42
2.00	0.42
3.00	0.42
4.00	0.42
5.00	0.40
6.00	0.27
7.00	-0.37
8.00	-1.83
9.00	-3.96
10.00	-5.88
11.00	-7.00
12.00	-7.51
13.00	-8.38
14.00	-10.11

>  <Balaba_index>
1.50

>  <Harary_index>
141.81

>  <hyper_Wiener_index>
12166

>  <Platt_index>
136

>  <Randic_index>
17.44

>  <Szeged_index>
5168

>  <Wiener_index>
2994

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
596.69

>  <Accessible_Surface_Area>
609.89

>  <ASA_positive>
477.72

>  <ASA_negative>
132.17

>  <ASA_hydrophobic>
362.25

>  <ASA_polar>
247.65

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.98
9.00	22.76
10.00	22.98
11.00	23.06
12.00	23.43
13.00	24.29
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.02
9.00	4.24
10.00	4.02
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
120.74

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;0;1;2;2;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
114.68

>  <maximal_proj_radius>
7.36

>  <minimal_proj_area>
71.97

>  <minimal_proj_radius>
6.59

$$$$
5320508
  Mrv0541 05091613252D          

 36 39  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 34  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1   6   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000035

>  <SMILES>
[H][C@@]1(O)CO[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6.13.18-19.21.25.27-28H.7H2.1H3.(H3-.22.23.24.26)/p+1/t13-.18-.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=XYWFSSFJPFAYCA-JRJNMRRASA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.812794048101274

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
449.108386514

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.42

>  <JCHEM_LOGP>
0.8067999999999986

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
449.3848

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542562609121289

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394362066685298

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.52659856908344

>  <JCHEM_POLAR_SURFACE_AREA>
182.44

>  <JCHEM_REFRACTIVITY>
116.75819999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
449.38

>  <empirical_formula>
C21H21O11

>  <atomic_composition_%w>
C (56.13%) - H (4.71%) - O (39.16%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
236.86

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.81

>  <topological_PSA>
182.44

>  <molecular_polarizability>
44.07

>  <molecular_polarizability_avg>
42.72

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CO[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.81
1.00	0.81
2.00	0.81
3.00	0.81
4.00	0.81
5.00	0.79
6.00	0.66
7.00	0.02
8.00	-1.44
9.00	-3.55
10.00	-5.47
11.00	-6.66
12.00	-7.51
13.00	-9.11
14.00	-11.49

>  <Balaba_index>
1.55

>  <Harary_index>
136.03

>  <hyper_Wiener_index>
10876

>  <Platt_index>
128

>  <Randic_index>
16.54

>  <Szeged_index>
4783

>  <Wiener_index>
2741

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
567.89

>  <Accessible_Surface_Area>
555.05

>  <ASA_positive>
426.06

>  <ASA_negative>
129.00

>  <ASA_hydrophobic>
304.96

>  <ASA_polar>
250.10

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.33
12.00	-3.21
13.00	-4.19
14.00	-5.00

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.97
9.00	22.75
10.00	22.99
11.00	23.19
12.00	24.01
13.00	25.09
14.00	25.92

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.03
9.00	4.25
10.00	4.01
11.00	3.81
12.00	2.99
13.00	1.91
14.00	1.08

>  <refractivity>
116.76

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
100.46

>  <maximal_proj_radius>
7.58

>  <minimal_proj_area>
68.57

>  <minimal_proj_radius>
5.61

$$$$
443652
  Mrv0541 05091613272D          

 35 38  0  0  1  0            999 V2000
    3.7934   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -2.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 31  1  0  0  0  0
  9 34  1  0  0  0  0
 10 32  1  0  0  0  0
 10 35  1  0  0  0  0
 11 30  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000036

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7.17.19-21.23-24.28-30H.8H2.1-2H3.(H2-.25.26.27)/p+1/t17-.19-.20+.21-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=PXUQTDZNOHRWLI-OXUVVOBNSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.87117893984872

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
493.134601264

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H25O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.30

>  <JCHEM_LOGP>
0.16599999999999837

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
493.4374

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.421262411832434

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
191.66999999999996

>  <JCHEM_REFRACTIVITY>
127.20299999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.70e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
493.44

>  <empirical_formula>
C23H25O12

>  <atomic_composition_%w>
C (55.98%) - H (5.11%) - O (38.91%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
269.24

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.17

>  <topological_PSA>
191.67

>  <molecular_polarizability>
48.46

>  <molecular_polarizability_avg>
47.87

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.17
1.00	0.17
2.00	0.17
3.00	0.17
4.00	0.16
5.00	0.15
6.00	0.01
7.00	-0.66
8.00	-2.32
9.00	-4.68
10.00	-6.58
11.00	-7.44
12.00	-7.79
13.00	-8.64
14.00	-10.36

>  <Balaba_index>
1.45

>  <Harary_index>
155.04

>  <hyper_Wiener_index>
14334

>  <Platt_index>
112

>  <Randic_index>
16.68

>  <Szeged_index>
5926

>  <Wiener_index>
3464

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
645.84

>  <Accessible_Surface_Area>
669.97

>  <ASA_positive>
528.11

>  <ASA_negative>
141.86

>  <ASA_hydrophobic>
407.02

>  <ASA_polar>
262.95

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-2.00
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.31
7.00	23.12
8.00	24.28
9.00	24.89
10.00	24.99
11.00	25.06
12.00	25.43
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.88
8.00	4.72
9.00	4.11
10.00	4.01
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
127.20

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
60

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
116.21

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
72.01

>  <minimal_proj_radius>
6.49

$$$$
25079994
  Mrv0541 05091613282D          

 33 36  0  0  1  0            999 V2000
    3.7935   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.3795   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -2.7597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1365    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 18  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 28  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1   6   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000037

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@H]1OC[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21/h3-7.13.18.20.22.25-26.28H.8H2.1-2H3.(H2-.23.24.27)/p+1/t13-.18-.20+.22+/m0/s1

>  <INCHI_KEY>
InChIKey=ZWAAFZOEMBEAAF-YGUHJOONSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.141108839558235

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.61

>  <JCHEM_LOGP>
0.8384999999999996

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.4212666489456325

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829312870554356

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.52659856908344

>  <JCHEM_POLAR_SURFACE_AREA>
171.44

>  <JCHEM_REFRACTIVITY>
121.24049999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2R.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
242.21

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.84

>  <topological_PSA>
171.44

>  <molecular_polarizability>
45.97

>  <molecular_polarizability_avg>
45.16

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.84
1.00	0.84
2.00	0.84
3.00	0.84
4.00	0.84
5.00	0.82
6.00	0.68
7.00	0.01
8.00	-1.64
9.00	-4.01
10.00	-5.91
11.00	-6.76
12.00	-7.10
13.00	-7.87
14.00	-9.40

>  <Balaba_index>
1.51

>  <Harary_index>
142.16

>  <hyper_Wiener_index>
11942

>  <Platt_index>
106

>  <Randic_index>
15.73

>  <Szeged_index>
5144

>  <Wiener_index>
2970

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
606.45

>  <Accessible_Surface_Area>
649.65

>  <ASA_positive>
515.73

>  <ASA_negative>
133.91

>  <ASA_hydrophobic>
406.68

>  <ASA_polar>
242.96

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-1.99
11.00	-2.06
12.00	-2.42
13.00	-3.22
14.00	-4.01

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.31
7.00	21.12
8.00	22.28
9.00	22.89
10.00	22.99
11.00	23.05
12.00	23.39
13.00	24.15
14.00	24.92

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.69
7.00	4.88
8.00	3.72
9.00	3.11
10.00	3.01
11.00	2.95
12.00	2.61
13.00	1.85
14.00	1.08

>  <refractivity>
121.24

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
113.85

>  <maximal_proj_radius>
7.56

>  <minimal_proj_area>
72.80

>  <minimal_proj_radius>
7.17

$$$$
PE000038
  Mrv0541 05091613292D          

 37 40  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500   -3.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -3.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -5.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -1.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000038

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-9(23)30-8-18-19(28)20(29)22(33-18)32-17-7-12-14(26)5-11(24)6-16(12)31-21(17)10-2-3-13(25)15(27)4-10/h2-7.18-20.22.28-29H.8H2.1H3.(H3-.24.25.26.27)/p+1/t18-.19-.20+.22+/m1/s1

>  <INCHI_KEY>
InChIKey=LKLWQWKPLGSQMZ-JBPLPALLSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.36158254850276

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
461.108386514

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H21O11

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R)-5-[(acetyloxy)methyl]-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.37

>  <JCHEM_LOGP>
1.488599999999999

>  <ALOGPS_LOGS>
-3.42

>  <JCHEM_MASS>
461.3955

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457962089664202

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329711371373

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6803111554016077

>  <JCHEM_POLAR_SURFACE_AREA>
179.27999999999997

>  <JCHEM_REFRACTIVITY>
119.44649999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.87e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R)-5-[(acetyloxy)methyl]-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3S.4S.5R)-5-[(acetyloxy)methyl]-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
461.40

>  <empirical_formula>
C22H21O11

>  <atomic_composition_%w>
C (57.27%) - H (4.59%) - O (38.14%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
168.30

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.49

>  <topological_PSA>
179.28

>  <molecular_polarizability>
45.37

>  <molecular_polarizability_avg>
44.40

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.49
1.00	1.49
2.00	1.49
3.00	1.49
4.00	1.49
5.00	1.47
6.00	1.34
7.00	0.67
8.00	-0.93
9.00	-3.25
10.00	-5.18
11.00	-6.18
12.00	-6.95
13.00	-8.48
14.00	-10.50

>  <Balaba_index>
1.44

>  <Harary_index>
139.29

>  <hyper_Wiener_index>
13533

>  <Platt_index>
130

>  <Randic_index>
17.01

>  <Szeged_index>
4944

>  <Wiener_index>
3136

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
588.02

>  <Accessible_Surface_Area>
658.91

>  <ASA_positive>
481.97

>  <ASA_negative>
176.94

>  <ASA_hydrophobic>
365.44

>  <ASA_polar>
293.47

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.89
10.00	-2.03
11.00	-2.31
12.00	-3.14
13.00	-3.95
14.00	-4.59

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.31
7.00	19.10
8.00	20.21
9.00	20.88
10.00	21.02
11.00	21.24
12.00	22.06
13.00	22.91
14.00	23.54

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.69
7.00	4.90
8.00	3.79
9.00	3.12
10.00	2.98
11.00	2.76
12.00	1.94
13.00	1.09
14.00	0.46

>  <refractivity>
119.45

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
54

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
101.21

>  <maximal_proj_radius>
7.35

>  <minimal_proj_area>
80.13

>  <minimal_proj_radius>
6.14

$$$$
PE000039
  Mrv0541 05091613302D          

 41 44  0  0  0  0            999 V2000
   -4.5037   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -1.5989    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -3.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6472   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -4.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -4.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6459   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3603   -5.7239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0748   -5.3114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0748   -4.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -5.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -5.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -4.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037   -5.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -5.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9327   -5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -6.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -3.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -4.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -6.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -6.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -4.9497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 24 32  1  6  0  0  0
 29 33  1  0  0  0  0
 23 20  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  1  0  0  0
 25 39  1  6  0  0  0
 26 40  1  1  0  0  0
 27 41  1  6  0  0  0
M  CHG  1   2   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000039

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6.17.19-21.23.30-32H.7H2.1H3.(H4-.25.26.27.28.29)/p+1/t17-.19-.20+.21-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=QPXIWIXIRHZIMM-OXUVVOBNSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.28853566310762

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
507.113865822

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H23O13

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.36

>  <JCHEM_LOGP>
0.5316999999999985

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
507.4209

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.293532473820099

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609767263602

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
219.73999999999998

>  <JCHEM_REFRACTIVITY>
127.38989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.22e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
507.42

>  <empirical_formula>
C23H23O13

>  <atomic_composition_%w>
C (54.44%) - H (4.57%) - O (40.99%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
205.02

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.53

>  <topological_PSA>
219.74

>  <molecular_polarizability>
48.52

>  <molecular_polarizability_avg>
48.28

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.53
1.00	0.53
2.00	0.53
3.00	0.53
4.00	0.53
5.00	0.51
6.00	0.37
7.00	-0.35
8.00	-2.16
9.00	-4.61
10.00	-6.49
11.00	-7.55
12.00	-8.68
13.00	-10.54
14.00	-13.26

>  <Balaba_index>
1.38

>  <Harary_index>
159.57

>  <hyper_Wiener_index>
16887

>  <Platt_index>
146

>  <Randic_index>
18.67

>  <Szeged_index>
6427

>  <Wiener_index>
3855

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
630.97

>  <Accessible_Surface_Area>
655.81

>  <ASA_positive>
481.05

>  <ASA_negative>
174.76

>  <ASA_hydrophobic>
339.43

>  <ASA_polar>
316.39

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.50
12.00	-3.68
13.00	-5.13
14.00	-6.04

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.33
7.00	23.23
8.00	24.44
9.00	24.94
10.00	25.14
11.00	25.69
12.00	26.43
13.00	27.65
14.00	28.87

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.67
7.00	6.77
8.00	5.56
9.00	5.06
10.00	4.86
11.00	4.31
12.00	3.57
13.00	2.35
14.00	1.13

>  <refractivity>
127.39

>  <resonant_structures>
200

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
124.04

>  <maximal_proj_radius>
8.06

>  <minimal_proj_area>
71.66

>  <minimal_proj_radius>
7.17

$$$$
PE000040
  Mrv0541 05091613312D          

 41 44  0  0  0  0            999 V2000
   -0.6523    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    3.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 35  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 38  1  6  0  0  0
 20 39  1  6  0  0  0
 22 40  1  6  0  0  0
 24 41  1  1  0  0  0
M  CHG  1  10   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000040

>  <SMILES>
[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7.18.20-22.24.30-32H.8H2.1-2H3.(H3-.26.27.28.29)/p+1/t18-.20+.21+.22-.24?/m1/s1

>  <INCHI_KEY>
InChIKey=GPUBWXUQPURXOQ-SKKXNPCDSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.14478747169105

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
521.129515886

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H25O13

>  <JCHEM_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.22

>  <JCHEM_LOGP>
0.5633999999999995

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
521.4475

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542558714970718

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358832746607

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
208.73999999999995

>  <JCHEM_REFRACTIVITY>
131.8722

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.00e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
521.45

>  <empirical_formula>
C24H25O13

>  <atomic_composition_%w>
C (55.28%) - H (4.83%) - O (39.89%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
188.50

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.56

>  <topological_PSA>
208.74

>  <molecular_polarizability>
50.42

>  <molecular_polarizability_avg>
49.14

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(O)C(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(OC)=C2)O[C@]([H])(COC(C)=O)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.56
1.00	0.56
2.00	0.56
3.00	0.56
4.00	0.56
5.00	0.55
6.00	0.41
7.00	-0.23
8.00	-1.68
9.00	-3.79
10.00	-5.72
11.00	-6.90
12.00	-7.77
13.00	-9.44
14.00	-11.94

>  <Balaba_index>
1.55

>  <Harary_index>
165.93

>  <hyper_Wiener_index>
18377

>  <Platt_index>
142

>  <Randic_index>
18.86

>  <Szeged_index>
6874

>  <Wiener_index>
4142

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
668.79

>  <Accessible_Surface_Area>
652.69

>  <ASA_positive>
501.07

>  <ASA_negative>
151.62

>  <ASA_hydrophobic>
386.25

>  <ASA_polar>
266.45

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.34
12.00	-3.26
13.00	-4.32
14.00	-5.07

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.04
8.00	23.97
9.00	24.75
10.00	24.99
11.00	25.20
12.00	26.04
13.00	27.21
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.03
9.00	4.25
10.00	4.01
11.00	3.80
12.00	2.96
13.00	1.79
14.00	0.99

>  <refractivity>
131.87

>  <resonant_structures>
200

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
62

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;1;1;2;2;1;1;0;1;1;1;0;1;0;1;0;1;0;1;0;1;1;0;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.44

>  <maximal_proj_radius>
7.15

>  <minimal_proj_area>
78.91

>  <minimal_proj_radius>
5.76

$$$$
PE000041
  Mrv0541 05091613332D          

 40 43  0  0  0  0            999 V2000
   -0.6523    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 36  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 12 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 37  1  6  0  0  0
 21 38  1  6  0  0  0
 23 39  1  6  0  0  0
 25 40  1  1  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000041

>  <SMILES>
[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8.19-22.24.29-31H.9H2.1-2H3.(H2-.26.27.28)/p+1/t19-.20+.21+.22-.24?/m1/s1

>  <INCHI_KEY>
InChIKey=MBSKDCPWFSMEFD-ZKVZURMCSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.30006238118538

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
505.134601264

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H25O12

>  <JCHEM_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.20

>  <JCHEM_LOGP>
0.8478000000000002

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
505.4481

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538794404425719

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552521059954

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
188.51

>  <JCHEM_REFRACTIVITY>
129.89129999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.65e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
505.45

>  <empirical_formula>
C24H25O12

>  <atomic_composition_%w>
C (57.03%) - H (4.99%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
205.53

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.85

>  <topological_PSA>
188.51

>  <molecular_polarizability>
49.76

>  <molecular_polarizability_avg>
48.30

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(O)C(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C=C2)O[C@]([H])(COC(C)=O)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.85
1.00	0.85
2.00	0.85
3.00	0.85
4.00	0.85
5.00	0.83
6.00	0.70
7.00	0.06
8.00	-1.40
9.00	-3.53
10.00	-5.45
11.00	-6.57
12.00	-7.08
13.00	-7.94
14.00	-9.59

>  <Balaba_index>
1.37

>  <Harary_index>
158.77

>  <hyper_Wiener_index>
17159

>  <Platt_index>
138

>  <Randic_index>
18.45

>  <Szeged_index>
6456

>  <Wiener_index>
3886

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
661.02

>  <Accessible_Surface_Area>
655.26

>  <ASA_positive>
514.98

>  <ASA_negative>
140.28

>  <ASA_hydrophobic>
418.60

>  <ASA_polar>
236.65

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.98
9.00	22.76
10.00	22.98
11.00	23.06
12.00	23.42
13.00	24.27
14.00	25.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.96
8.00	4.02
9.00	3.24
10.00	3.02
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
129.89

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;0;1;1;2;2;1;1;0;1;1;1;0;1;0;1;0;1;0;1;0;1;1;0;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
108.97

>  <maximal_proj_radius>
7.55

>  <minimal_proj_area>
75.66

>  <minimal_proj_radius>
5.87

$$$$
PE000042
  Mrv0541 05091613342D          

 40 43  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -3.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000042

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7.18-21.23.29-31H.8H2.1H3.(H3-.25.26.27.28)/p+1/t18-.19-.20+.21-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=HBXXDBKJLPLXPR-ZFVIQDPVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.46288216853742

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
491.1189512

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H23O12

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.77

>  <JCHEM_LOGP>
0.8160999999999996

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
491.4215

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.4579610956641815

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329618750466

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
199.50999999999996

>  <JCHEM_REFRACTIVITY>
125.40899999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.94e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
491.42

>  <empirical_formula>
C23H23O12

>  <atomic_composition_%w>
C (56.21%) - H (4.72%) - O (39.07%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
191.00

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.82

>  <topological_PSA>
199.51

>  <molecular_polarizability>
47.87

>  <molecular_polarizability_avg>
47.36

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.82
1.00	0.82
2.00	0.82
3.00	0.82
4.00	0.81
5.00	0.80
6.00	0.66
7.00	0.00
8.00	-1.60
9.00	-3.92
10.00	-5.85
11.00	-6.85
12.00	-7.66
13.00	-9.35
14.00	-11.80

>  <Balaba_index>
1.40

>  <Harary_index>
152.61

>  <hyper_Wiener_index>
15684

>  <Platt_index>
142

>  <Randic_index>
18.26

>  <Szeged_index>
6016

>  <Wiener_index>
3604

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
622.98

>  <Accessible_Surface_Area>
643.36

>  <ASA_positive>
475.52

>  <ASA_negative>
167.84

>  <ASA_hydrophobic>
365.02

>  <ASA_polar>
278.34

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.33
12.00	-3.25
13.00	-4.32
14.00	-5.07

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.31
7.00	21.10
8.00	22.21
9.00	22.88
10.00	23.02
11.00	23.25
12.00	24.13
13.00	25.23
14.00	26.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
125.41

>  <resonant_structures>
200

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
122.49

>  <maximal_proj_radius>
7.94

>  <minimal_proj_area>
74.91

>  <minimal_proj_radius>
7.58

$$$$
PE000043
  Mrv0541 05091613352D          

 42 45  0  0  0  0            999 V2000
    0.7766    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    3.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 38  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  6  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 25 41  1  6  0  0  0
 27 42  1  1  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000043

>  <SMILES>
[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8.19.21-23.25.30-32H.9H2.1-3H3.(H2-.27.28.29)/p+1/t19-.21+.22+.23-.25?/m1/s1

>  <INCHI_KEY>
InChIKey=WGYWEDJQQFKGID-ZTKYFMRJSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
51.29609301555059

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
535.14516595

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H27O13

>  <JCHEM_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
0.5950999999999991

>  <ALOGPS_LOGS>
-3.37

>  <JCHEM_MASS>
535.4741

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.421262434170628

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928000074674

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
197.73999999999998

>  <JCHEM_REFRACTIVITY>
136.35450000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.46e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(3R.4S.5R.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1??-chromen-1-ylium

>  <mass>
535.47

>  <empirical_formula>
C25H27O13

>  <atomic_composition_%w>
C (56.08%) - H (5.08%) - O (38.84%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
224.25

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
6

>  <logP>
0.60

>  <topological_PSA>
197.74

>  <molecular_polarizability>
52.31

>  <molecular_polarizability_avg>
51.30

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@]1(O)C(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C(OC)=C2)O[C@]([H])(COC(C)=O)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.60
1.00	0.60
2.00	0.60
3.00	0.59
4.00	0.59
5.00	0.58
6.00	0.44
7.00	-0.24
8.00	-1.89
9.00	-4.25
10.00	-6.15
11.00	-7.01
12.00	-7.36
13.00	-8.20
14.00	-9.85

>  <Balaba_index>
1.52

>  <Harary_index>
172.45

>  <hyper_Wiener_index>
19888

>  <Platt_index>
144

>  <Randic_index>
19.40

>  <Szeged_index>
7329

>  <Wiener_index>
4435

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
709.81

>  <Accessible_Surface_Area>
720.26

>  <ASA_positive>
571.44

>  <ASA_negative>
148.82

>  <ASA_hydrophobic>
474.72

>  <ASA_polar>
245.55

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-2.00
11.00	-2.07
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.31
7.00	23.12
8.00	24.28
9.00	24.89
10.00	24.99
11.00	25.06
12.00	25.42
13.00	26.27
14.00	27.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.69
7.00	4.88
8.00	3.72
9.00	3.11
10.00	3.01
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
136.35

>  <resonant_structures>
200

>  <number_of_bonds>
68

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
65

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;0;0;1;0;1;1;2;2;1;1;0;1;1;1;0;1;0;1;0;1;0;1;0;1;1;0;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
115.21

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
84.28

>  <minimal_proj_radius>
6.25

$$$$
PE000044
  Mrv0541 05091613372D          

 42 45  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -6.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -6.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -5.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -4.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -3.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  1  0  0  0
 29 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 15 37  1  0  0  0  0
 23 38  1  6  0  0  0
 24 39  1  1  0  0  0
 25 40  1  6  0  0  0
 26 41  1  1  0  0  0
 27 42  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000044

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7.18.20-22.24.30-32H.8H2.1-2H3.(H3-.26.27.28.29)/p+1/t18-.20-.21+.22-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=GPUBWXUQPURXOQ-BKSKZGTRSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.2323291876059

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
521.129515886

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H25O13

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.85

>  <JCHEM_LOGP>
0.5633999999999995

>  <ALOGPS_LOGS>
-3.17

>  <JCHEM_MASS>
521.4475

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542558714970716

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394358832746607

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
208.73999999999998

>  <JCHEM_REFRACTIVITY>
131.87219999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.80e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
521.45

>  <empirical_formula>
C24H25O13

>  <atomic_composition_%w>
C (55.28%) - H (4.83%) - O (39.89%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
202.72

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.56

>  <topological_PSA>
208.74

>  <molecular_polarizability>
50.42

>  <molecular_polarizability_avg>
50.16

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.56
1.00	0.56
2.00	0.56
3.00	0.56
4.00	0.56
5.00	0.55
6.00	0.41
7.00	-0.23
8.00	-1.68
9.00	-3.79
10.00	-5.72
11.00	-6.90
12.00	-7.77
13.00	-9.44
14.00	-11.94

>  <Balaba_index>
1.55

>  <Harary_index>
165.93

>  <hyper_Wiener_index>
18377

>  <Platt_index>
148

>  <Randic_index>
19.21

>  <Szeged_index>
6874

>  <Wiener_index>
4142

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
671.32

>  <Accessible_Surface_Area>
686.28

>  <ASA_positive>
510.71

>  <ASA_negative>
175.57

>  <ASA_hydrophobic>
387.48

>  <ASA_polar>
298.80

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.34
12.00	-3.26
13.00	-4.32
14.00	-5.07

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.04
8.00	23.97
9.00	24.75
10.00	24.99
11.00	25.20
12.00	26.04
13.00	27.21
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.03
9.00	4.25
10.00	4.01
11.00	3.80
12.00	2.96
13.00	1.79
14.00	0.99

>  <refractivity>
131.87

>  <resonant_structures>
200

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
62

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
128.83

>  <maximal_proj_radius>
7.92

>  <minimal_proj_area>
77.54

>  <minimal_proj_radius>
7.66

$$$$
PE000046
  Mrv0541 05091613382D          

 38 41  0  0  0  0            999 V2000
    2.1436    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.8563    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 33  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  1  32   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000046

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8.19.21-23.25.30-32H.9H2.1-3H3.(H2-.27.28.29)/p+1

>  <INCHI_KEY>
InChIKey=WGYWEDJQQFKGID-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.09754270875386

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
535.14516595

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H27O13

>  <JCHEM_IUPAC>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.01

>  <JCHEM_LOGP>
0.5950999999999991

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
535.4741

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.421262434170628

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928000074674

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
197.74

>  <JCHEM_REFRACTIVITY>
136.35449999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.81e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-({6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1??-chromen-1-ylium

>  <mass>
535.47

>  <empirical_formula>
C25H27O13

>  <atomic_composition_%w>
C (56.08%) - H (5.08%) - O (38.84%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
234.11

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
6

>  <logP>
0.60

>  <topological_PSA>
197.74

>  <molecular_polarizability>
52.31

>  <molecular_polarizability_avg>
52.13

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(C)=O)C(O)C(O)C2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.60
1.00	0.60
2.00	0.60
3.00	0.59
4.00	0.59
5.00	0.58
6.00	0.44
7.00	-0.24
8.00	-1.89
9.00	-4.25
10.00	-6.15
11.00	-7.01
12.00	-7.36
13.00	-8.20
14.00	-9.85

>  <Balaba_index>
1.52

>  <Harary_index>
172.45

>  <hyper_Wiener_index>
19888

>  <Platt_index>
120

>  <Randic_index>
18.03

>  <Szeged_index>
7329

>  <Wiener_index>
4435

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
711.95

>  <Accessible_Surface_Area>
773.90

>  <ASA_positive>
608.08

>  <ASA_negative>
165.82

>  <ASA_hydrophobic>
505.57

>  <ASA_polar>
268.34

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-2.00
11.00	-2.07
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.31
7.00	23.12
8.00	24.28
9.00	24.89
10.00	24.99
11.00	25.06
12.00	25.42
13.00	26.27
14.00	27.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.69
7.00	4.88
8.00	3.72
9.00	3.11
10.00	3.01
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
136.35

>  <resonant_structures>
200

>  <number_of_bonds>
68

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
65

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;0;1;1;0;1;1;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;2;2;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
128.69

>  <maximal_proj_radius>
7.98

>  <minimal_proj_area>
81.31

>  <minimal_proj_radius>
6.89

$$$$
PE000047
  Mrv0541 05091613392D          

 41 44  0  0  0  0            999 V2000
   -2.8286   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.7955    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3996   -2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -4.5889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -4.5889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6793   -3.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2668   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4418   -3.1600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -5.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -3.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727   -7.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -6.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -7.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -6.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -5.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -4.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1406   -3.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9051   -2.4185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566   -2.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 25 24  1  0  0  0  0
 24 31  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 27 28  1  1  0  0  0
 30 36  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  1  0  0  0
 25 39  1  6  0  0  0
 26 40  1  1  0  0  0
 27 41  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000047

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O12/c1-10(25)33-9-19-20(29)21(30)22(31)24(36-19)35-18-8-13-15(28)6-12(26)7-16(13)34-23(18)11-3-4-14(27)17(5-11)32-2/h3-8.19-22.24.29-31H.9H2.1-2H3.(H2-.26.27.28)/p+1/t19-.20-.21+.22-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=MBSKDCPWFSMEFD-WKKMNAASSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.22625522988076

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
505.134601264

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H25O12

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.93

>  <JCHEM_LOGP>
0.8478000000000002

>  <ALOGPS_LOGS>
-3.29

>  <JCHEM_MASS>
505.4481

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538794404425719

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552521059954

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102880226849

>  <JCHEM_POLAR_SURFACE_AREA>
188.51

>  <JCHEM_REFRACTIVITY>
129.89129999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.75e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-[(acetyloxy)methyl]-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
505.45

>  <empirical_formula>
C24H25O12

>  <atomic_composition_%w>
C (57.03%) - H (4.99%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
206.06

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.85

>  <topological_PSA>
188.51

>  <molecular_polarizability>
49.76

>  <molecular_polarizability_avg>
49.11

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.85
1.00	0.85
2.00	0.85
3.00	0.85
4.00	0.85
5.00	0.83
6.00	0.70
7.00	0.06
8.00	-1.40
9.00	-3.53
10.00	-5.45
11.00	-6.57
12.00	-7.08
13.00	-7.94
14.00	-9.59

>  <Balaba_index>
1.37

>  <Harary_index>
158.77

>  <hyper_Wiener_index>
17159

>  <Platt_index>
144

>  <Randic_index>
18.80

>  <Szeged_index>
6456

>  <Wiener_index>
3886

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
661.41

>  <Accessible_Surface_Area>
673.11

>  <ASA_positive>
512.29

>  <ASA_negative>
160.81

>  <ASA_hydrophobic>
412.02

>  <ASA_polar>
261.09

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.98
9.00	22.76
10.00	22.98
11.00	23.06
12.00	23.42
13.00	24.27
14.00	25.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.96
8.00	4.02
9.00	3.24
10.00	3.02
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
129.89

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
125.52

>  <maximal_proj_radius>
7.79

>  <minimal_proj_area>
77.48

>  <minimal_proj_radius>
7.58

$$$$
PE000048
  Mrv0541 05091613412D          

 33 36  0  0  0  0            999 V2000
   -0.7149   -0.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.1682    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -1.5763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5566   -1.5763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8115   -0.7917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1441   -0.3068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5961   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514   -2.3368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787   -1.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998    0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    0.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  1  0  0  0
 23 27  1  6  0  0  0
 22 28  1  1  0  0  0
 28 29  1  0  0  0  0
 22 30  1  6  0  0  0
 23 31  1  1  0  0  0
 24 32  1  6  0  0  0
 25 33  1  1  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000048

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c21-8-16-17(25)18(26)20(29-16)28-15-7-12-13(24)5-11(23)6-14(12)27-19(15)9-1-3-10(22)4-2-9/h1-7.16-18.20-21.25-26H.8H2.(H2-.22.23.24)/p+1/t16-.17-.18+.20+/m1/s1

>  <INCHI_KEY>
InChIKey=BGOQMKHOLJPANL-XSYGEPLQSA-O

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.30624435917578

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
403.102907206

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H19O9

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.62

>  <JCHEM_LOGP>
1.3438999999999997

>  <ALOGPS_LOGS>
-3.20

>  <JCHEM_MASS>
403.3595

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535854645669778

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818473384804

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
152.98000000000002

>  <JCHEM_REFRACTIVITY>
108.31409999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.78e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
403.36

>  <empirical_formula>
C20H19O9

>  <atomic_composition_%w>
C (59.55%) - H (4.75%) - O (35.7%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
171.99

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
1.34

>  <topological_PSA>
152.98

>  <molecular_polarizability>
40.88

>  <molecular_polarizability_avg>
39.37

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.34
1.00	1.34
2.00	1.34
3.00	1.34
4.00	1.34
5.00	1.33
6.00	1.19
7.00	0.55
8.00	-0.91
9.00	-3.06
10.00	-4.98
11.00	-6.08
12.00	-6.55
13.00	-7.26
14.00	-8.56

>  <Balaba_index>
1.41

>  <Harary_index>
117.11

>  <hyper_Wiener_index>
8206

>  <Platt_index>
118

>  <Randic_index>
15.24

>  <Szeged_index>
3551

>  <Wiener_index>
2140

>  <Wiener_polarity>
50

>  <vdwaals_surface_area>
513.61

>  <Accessible_Surface_Area>
555.66

>  <ASA_positive>
413.43

>  <ASA_negative>
142.23

>  <ASA_hydrophobic>
307.57

>  <ASA_polar>
248.09

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.10
9.00	-1.78
10.00	-1.98
11.00	-2.05
12.00	-2.37
13.00	-3.02
14.00	-3.80

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.04
6.00	16.30
7.00	17.04
8.00	18.00
9.00	18.77
10.00	18.98
11.00	19.05
12.00	19.36
13.00	19.98
14.00	20.72

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.96
8.00	4.00
9.00	3.23
10.00	3.02
11.00	2.95
12.00	2.64
13.00	2.02
14.00	1.28

>  <refractivity>
108.31

>  <resonant_structures>
133

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
48

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;1;1;1;1;1;1;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
97.86

>  <maximal_proj_radius>
7.41

>  <minimal_proj_area>
65.70

>  <minimal_proj_radius>
5.59

$$$$
5492231
  Mrv0541 05091613422D          

 43 47  0  0  1  0            999 V2000
    6.3799   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.9347    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.9659   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    1.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -0.9529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -3.0154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    0.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 25  1  0  0  0  0
 22  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
 18  4  1  6  0  0  0
 19  5  1  1  0  0  0
 25  6  1  1  0  0  0
  6 29  1  0  0  0  0
 20  7  1  6  0  0  0
 21  8  1  1  0  0  0
 23  9  1  1  0  0  0
 24 10  1  6  0  0  0
 11 30  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 41  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000049

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6.8.17-18.20-24.26-27.32.34-38H.7H2.1H3.(H4-.28.29.30.31.33)/p+1/t8-.17+.18-.20+.21+.22-.23+.24+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=PLKUTZNSKRWCCA-LTSKFBHWSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.61534712812531

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
611.161209944

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O16

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.66

>  <JCHEM_LOGP>
-0.9285000000000003

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
611.5254

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.293529958438476

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609430323523

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789575975639144

>  <JCHEM_POLAR_SURFACE_AREA>
272.59

>  <JCHEM_REFRACTIVITY>
149.10799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.16e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C27H31O16

>  <atomic_composition_%w>
C (53.03%) - H (5.11%) - O (41.86%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
334.82

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
-0.93

>  <topological_PSA>
272.59

>  <molecular_polarizability>
57.75

>  <molecular_polarizability_avg>
57.62

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.93
1.00	-0.93
2.00	-0.93
3.00	-0.93
4.00	-0.93
5.00	-0.95
6.00	-1.09
7.00	-1.81
8.00	-3.62
9.00	-6.07
10.00	-7.95
11.00	-9.03
12.00	-10.26
13.00	-12.52
14.00	-15.71

>  <Balaba_index>
1.17

>  <Harary_index>
204.55

>  <hyper_Wiener_index>
33616

>  <Platt_index>
142

>  <Randic_index>
20.26

>  <Szeged_index>
10628

>  <Wiener_index>
6498

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
767.91

>  <Accessible_Surface_Area>
719.67

>  <ASA_positive>
523.76

>  <ASA_negative>
195.90

>  <ASA_hydrophobic>
352.60

>  <ASA_polar>
367.07

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.94
6.00	0.51
7.00	-0.68
8.00	-1.65
9.00	-1.96
10.00	-2.08
11.00	-2.66
12.00	-4.38
13.00	-6.60
14.00	-8.17

>  <isoelectric_point>
6.47

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.33
7.00	31.23
8.00	32.44
9.00	32.94
10.00	33.15
11.00	33.72
12.00	34.66
13.00	36.14
14.00	37.38

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.67
7.00	9.77
8.00	8.56
9.00	8.06
10.00	7.85
11.00	7.28
12.00	6.34
13.00	4.86
14.00	3.62

>  <refractivity>
149.11

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
135.09

>  <maximal_proj_radius>
8.24

>  <minimal_proj_area>
93.02

>  <minimal_proj_radius>
6.90

$$$$
3084569
  Mrv0541 05091613452D          

 42 45  0  0  1  0            999 V2000
    7.8089   -2.5534    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7284    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2513    0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  2  1  6  0  0  0
 22  2  1  1  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
 21  5  1  1  0  0  0
  5 28  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 25 10  1  6  0  0  0
 11 26  1  0  0  0  0
 12 29  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  CHG  2   1  -1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000050

>  <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O15.ClH/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9;/h1-6.15.18-22.24-27.32-36H.7-8H2.(H3-.28.29.30.31);1H/t15-.18-.19+.20-.21+.22-.24-.25+.26-;/m1./s1

>  <INCHI_KEY>
InChIKey=BWHXEGJOYVNGQH-XOBUMVIESA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.21417476201708

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
616.119497965

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H29ClO15

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium chloride

>  <ALOGPS_LOGP>
0.33

>  <JCHEM_LOGP>
-1.0571999999999988

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
616.952

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457956983966169

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922638145236

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

>  <JCHEM_REFRACTIVITY>
142.70829999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.21e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium chloride

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium chloride

>  <mass>
616.95

>  <empirical_formula>
C26H29ClO15

>  <atomic_composition_%w>
C (50.62%) - H (4.74%) - Cl (5.75%) - O (38.9%)

>  <formal_charge>
0

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-1.06

>  <topological_PSA>
252.36

>  <molecular_polarizability>
55.26

>  <molecular_polarizability_avg>
55.18

>  <rotatable_bonds>
6

>  <SMILES_format>
[Cl-].OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.06
1.00	-1.06
2.00	-1.06
3.00	-1.06
4.00	-1.06
5.00	-1.07
6.00	-1.21
7.00	-1.87
8.00	-3.47
9.00	-5.79
10.00	-7.72
11.00	-8.73
12.00	-9.57
13.00	-11.49
14.00	-14.55

>  <Balaba_index>
?

>  <Harary_index>
?

>  <hyper_Wiener_index>
?

>  <Platt_index>
134

>  <Randic_index>
19.48

>  <Szeged_index>
8890

>  <Wiener_index>
?

>  <Wiener_polarity>
?

>  <vdwaals_surface_area>
727.15

>  <Accessible_Surface_Area>
676.27

>  <ASA_positive>
516.62

>  <ASA_negative>
159.65

>  <ASA_hydrophobic>
355.06

>  <ASA_polar>
321.21

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.36
12.00	-3.45
13.00	-5.07
14.00	-6.78

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.31
7.00	29.10
8.00	30.21
9.00	30.88
10.00	31.02
11.00	31.26
12.00	32.22
13.00	33.63
14.00	34.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.74
12.00	5.78
13.00	4.37
14.00	3.09

>  <refractivity>
142.71

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

$$$$
443913
  Mrv0541 05091613462D          

 37 40  0  0  1  0            999 V2000
    4.5079    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.9659    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    2.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 17  5  1  1  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 33  1  0  0  0  0
 11 37  1  0  0  0  0
 12 36  1  0  0  0  0
 13 36  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  6  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 33  2  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000051

>  <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)23-16(7-13-14(27)5-12(26)6-15(13)35-23)36-24-22(33)21(32)20(31)17(37-24)9-34-19(30)8-18(28)29/h1-7.17.20-22.24.31-33H.8-9H2.(H3-.25.26.27.28.29)/p+1/t17-.20-.21+.22-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=XLZUBCUKXQFBKB-JZWLZXDTSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.78285828531155

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
519.113865822

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H23O13

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.90

>  <JCHEM_LOGP>
0.9598999999999989

>  <ALOGPS_LOGS>
-3.25

>  <JCHEM_MASS>
519.4316

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.397137470862175

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2955237885215536

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64910309071837

>  <JCHEM_POLAR_SURFACE_AREA>
216.57999999999996

>  <JCHEM_REFRACTIVITY>
129.7722

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
3.14e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
519.43

>  <empirical_formula>
C24H23O13

>  <atomic_composition_%w>
C (55.49%) - H (4.46%) - O (40.04%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
212.53

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.96

>  <topological_PSA>
216.58

>  <molecular_polarizability>
49.66

>  <molecular_polarizability_avg>
49.01

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@@H]1O

>  <logD>
0.00	0.96
1.00	0.96
2.00	0.94
3.00	0.78
4.00	0.18
5.00	-0.77
6.00	-1.85
7.00	-3.22
8.00	-4.94
9.00	-7.12
10.00	-9.05
11.00	-10.15
12.00	-10.65
13.00	-11.51
14.00	-13.16

>  <Balaba_index>
1.46

>  <Harary_index>
162.33

>  <hyper_Wiener_index>
20868

>  <Platt_index>
116

>  <Randic_index>
17.53

>  <Szeged_index>
6994

>  <Wiener_index>
4380

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
652.27

>  <Accessible_Surface_Area>
677.91

>  <ASA_positive>
462.89

>  <ASA_negative>
215.02

>  <ASA_hydrophobic>
353.80

>  <ASA_polar>
324.12

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.95
3.00	0.66
4.00	0.16
5.00	-0.02
6.00	-0.33
7.00	-1.16
8.00	-2.10
9.00	-2.78
10.00	-2.98
11.00	-3.07
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
4.82

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.05
3.00	22.34
4.00	22.84
5.00	23.02
6.00	23.30
7.00	24.04
8.00	25.00
9.00	25.77
10.00	25.98
11.00	26.06
12.00	26.42
13.00	27.27
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.95
3.00	6.66
4.00	6.16
5.00	5.98
6.00	5.70
7.00	4.96
8.00	4.00
9.00	3.23
10.00	3.02
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
129.77

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
60

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;0;1;1;1;1;1;1;1;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.80

>  <maximal_proj_radius>
8.39

>  <minimal_proj_area>
83.79

>  <minimal_proj_radius>
8.57

$$$$
PE000052
  Mrv0541 05091613472D          

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   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0386   -0.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -6.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 43  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  6  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 12 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 19 45  1  6  0  0  0
 21 46  1  1  0  0  0
 23 47  1  6  0  0  0
 25 48  1  1  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000052

>  <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13.25.27-29.31.37-39H.14H2.1H3.(H3-.32.33.34.35.36)/p+1/t25-.27-.28+.29-.31?/m1/s1

>  <INCHI_KEY>
InChIKey=MFHMTMFSFNMTFQ-RJBRRTDCSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.03030540495198

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
609.160816014

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C31H29O13

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.87

>  <JCHEM_LOGP>
3.832399999999999

>  <ALOGPS_LOGS>
-4.35

>  <JCHEM_MASS>
609.5542

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.533269399262139

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395094237888899

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

>  <JCHEM_POLAR_SURFACE_AREA>
208.73999999999998

>  <JCHEM_REFRACTIVITY>
162.28840000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
2.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
609.55

>  <empirical_formula>
C31H29O13

>  <atomic_composition_%w>
C (61.08%) - H (4.8%) - O (34.12%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
224.70

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
3.83

>  <topological_PSA>
208.74

>  <molecular_polarizability>
61.59

>  <molecular_polarizability_avg>
60.03

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.83
1.00	3.83
2.00	3.83
3.00	3.83
4.00	3.83
5.00	3.82
6.00	3.68
7.00	3.04
8.00	1.57
9.00	-0.69
10.00	-3.16
11.00	-5.15
12.00	-6.38
13.00	-7.50
14.00	-9.19

>  <Balaba_index>
1.22

>  <Harary_index>
204.54

>  <hyper_Wiener_index>
42698

>  <Platt_index>
162

>  <Randic_index>
22.40

>  <Szeged_index>
11542

>  <Wiener_index>
7436

>  <Wiener_polarity>
76

>  <vdwaals_surface_area>
784.11

>  <Accessible_Surface_Area>
730.09

>  <ASA_positive>
519.85

>  <ASA_negative>
210.24

>  <ASA_hydrophobic>
464.72

>  <ASA_polar>
265.37

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.17
8.00	-1.14
9.00	-2.07
10.00	-2.78
11.00	-3.04
12.00	-3.46
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.04
8.00	24.02
9.00	25.04
10.00	25.78
11.00	26.03
12.00	26.42
13.00	27.27
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	4.98
9.00	3.96
10.00	3.22
11.00	2.97
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
162.29

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
23

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;0;1;1;2;2;1;1;0;1;1;1;0;1;0;1;0;1;0;1;0;1;1;0;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
151.30

>  <maximal_proj_radius>
9.35

>  <minimal_proj_area>
74.73

>  <minimal_proj_radius>
6.61

$$$$
PE000053
  Mrv0541 05091613492D          

 34 37  0  0  0  0            999 V2000
   -1.7861   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0863    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600   -2.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4850   -2.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7399   -1.8736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0725   -1.3887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0725   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -3.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1751   -3.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -4.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -3.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -2.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9283   -1.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.9613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 22 31  1  6  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000053

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6.16-18.20-21.26-27H.7H2.(H3-.22.23.24.25)/p+1/t16-.17+.18-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=SBBFXSBQYRSIPP-AJYBTWMASA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.39333762476276

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
419.097821828

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H19O10

>  <JCHEM_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.45

>  <JCHEM_LOGP>
1.0594999999999994

>  <ALOGPS_LOGS>
-3.05

>  <JCHEM_MASS>
419.3589

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457962066012986

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

>  <JCHEM_REFRACTIVITY>
110.29499999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
419.36

>  <empirical_formula>
C20H19O10

>  <atomic_composition_%w>
C (57.28%) - H (4.57%) - O (38.15%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
153.44

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
1.06

>  <topological_PSA>
173.21

>  <molecular_polarizability>
41.52

>  <molecular_polarizability_avg>
40.39

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.06
1.00	1.06
2.00	1.06
3.00	1.06
4.00	1.06
5.00	1.04
6.00	0.91
7.00	0.24
8.00	-1.36
9.00	-3.68
10.00	-5.61
11.00	-6.61
12.00	-7.38
13.00	-8.92
14.00	-11.01

>  <Balaba_index>
1.38

>  <Harary_index>
123.39

>  <hyper_Wiener_index>
9018

>  <Platt_index>
122

>  <Randic_index>
15.65

>  <Szeged_index>
3857

>  <Wiener_index>
2328

>  <Wiener_polarity>
53

>  <vdwaals_surface_area>
521.20

>  <Accessible_Surface_Area>
555.01

>  <ASA_positive>
418.21

>  <ASA_negative>
136.80

>  <ASA_hydrophobic>
286.56

>  <ASA_polar>
268.45

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.89
10.00	-2.03
11.00	-2.31
12.00	-3.15
13.00	-3.99
14.00	-4.79

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.31
7.00	19.10
8.00	20.21
9.00	20.88
10.00	21.02
11.00	21.24
12.00	22.07
13.00	22.94
14.00	23.71

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.76
12.00	2.93
13.00	2.06
14.00	1.29

>  <refractivity>
110.29

>  <resonant_structures>
200

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
49

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;1;1;0;1;1;1;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
111.02

>  <maximal_proj_radius>
7.16

>  <minimal_proj_area>
58.09

>  <minimal_proj_radius>
6.24

$$$$
94409
  Mrv0541 05091613502D          

 36 38  0  0  1  0            999 V2000
    5.9369   -2.1904    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.3793    1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    2.7596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223    1.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    2.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18  3  1  6  0  0  0
  3 20  1  0  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 16  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 32  1  0  0  0  0
 10 35  1  0  0  0  0
 11 33  1  0  0  0  0
 11 36  1  0  0  0  0
 12 31  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  CHG  2   1  -1   8   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000054

>  <SMILES>
[Cl-].COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7.17.19-21.23-24.28-30H.8H2.1-2H3.(H2-.25.26.27);1H/t17-.19+.20+.21-.23-;/m1./s1

>  <INCHI_KEY>
InChIKey=YDIKCZBMBPOGFT-PWUSVEHZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.78503498624403

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
528.103453971

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H25ClO12

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride

>  <ALOGPS_LOGP>
1.30

>  <JCHEM_LOGP>
0.16599999999999837

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
528.89

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.421262411832434

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3829279988198975

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
191.66999999999996

>  <JCHEM_REFRACTIVITY>
127.20299999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.70e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium chloride

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium chloride

>  <mass>
528.89

>  <empirical_formula>
C23H25ClO12

>  <atomic_composition_%w>
C (52.23%) - H (4.76%) - Cl (6.7%) - O (36.3%)

>  <formal_charge>
0

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.17

>  <topological_PSA>
191.67

>  <molecular_polarizability>
48.46

>  <molecular_polarizability_avg>
47.79

>  <rotatable_bonds>
6

>  <SMILES_format>
[Cl-].COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	0.17
1.00	0.17
2.00	0.17
3.00	0.17
4.00	0.16
5.00	0.15
6.00	0.01
7.00	-0.66
8.00	-2.32
9.00	-4.68
10.00	-6.58
11.00	-7.44
12.00	-7.79
13.00	-8.64
14.00	-10.36

>  <Balaba_index>
?

>  <Harary_index>
?

>  <hyper_Wiener_index>
?

>  <Platt_index>
112

>  <Randic_index>
16.68

>  <Szeged_index>
5926

>  <Wiener_index>
?

>  <Wiener_polarity>
?

>  <vdwaals_surface_area>
645.03

>  <Accessible_Surface_Area>
668.67

>  <ASA_positive>
529.12

>  <ASA_negative>
139.55

>  <ASA_hydrophobic>
409.52

>  <ASA_polar>
259.16

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-2.00
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.31
7.00	23.12
8.00	24.28
9.00	24.89
10.00	24.99
11.00	25.06
12.00	25.43
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.88
8.00	4.72
9.00	4.11
10.00	4.01
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
127.20

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

$$$$
5320508
  Mrv0541 05091613512D          

 36 39  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6794   -3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  6  0  0  0
 13 15  1  0  0  0  0
 13 34  1  6  0  0  0
 14 16  1  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  CHG  1   6   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000055

>  <SMILES>
[H][C@@]1(O)CO[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6.13.18-19.21.25.27-28H.7H2.1H3.(H3-.22.23.24.26)/p+1/t13-.18-.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=XYWFSSFJPFAYCA-JRJNMRRASA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.812794048101274

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
449.108386514

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.42

>  <JCHEM_LOGP>
0.8067999999999986

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
449.3848

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.542562609121289

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.394362066685298

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.52659856908344

>  <JCHEM_POLAR_SURFACE_AREA>
182.44

>  <JCHEM_REFRACTIVITY>
116.75819999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(2R.3R.4R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
449.38

>  <empirical_formula>
C21H21O11

>  <atomic_composition_%w>
C (56.13%) - H (4.71%) - O (39.16%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
236.86

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.81

>  <topological_PSA>
182.44

>  <molecular_polarizability>
44.07

>  <molecular_polarizability_avg>
42.72

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CO[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C(O)=C2)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.81
1.00	0.81
2.00	0.81
3.00	0.81
4.00	0.81
5.00	0.79
6.00	0.66
7.00	0.02
8.00	-1.44
9.00	-3.55
10.00	-5.47
11.00	-6.66
12.00	-7.51
13.00	-9.11
14.00	-11.49

>  <Balaba_index>
1.55

>  <Harary_index>
136.03

>  <hyper_Wiener_index>
10876

>  <Platt_index>
128

>  <Randic_index>
16.54

>  <Szeged_index>
4783

>  <Wiener_index>
2741

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
567.89

>  <Accessible_Surface_Area>
555.05

>  <ASA_positive>
426.06

>  <ASA_negative>
129.00

>  <ASA_hydrophobic>
304.96

>  <ASA_polar>
250.10

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.07
9.00	-1.76
10.00	-2.01
11.00	-2.33
12.00	-3.21
13.00	-4.19
14.00	-5.00

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.97
9.00	22.75
10.00	22.99
11.00	23.19
12.00	24.01
13.00	25.09
14.00	25.92

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.03
9.00	4.25
10.00	4.01
11.00	3.81
12.00	2.99
13.00	1.91
14.00	1.08

>  <refractivity>
116.76

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
100.46

>  <maximal_proj_radius>
7.58

>  <minimal_proj_area>
68.57

>  <minimal_proj_radius>
5.61

$$$$
PE000056
  Mrv0541 05091613532D          

 52 56  0  0  0  0            999 V2000
   -0.4766    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4801    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.8715    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1932    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3305    0.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    2.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6628    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    3.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6698    2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    1.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985   -1.6383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5568   -0.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8888    0.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    3.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560    1.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.2524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2838   -0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -2.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -2.3342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4731   -2.7169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2854   -1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -2.2786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5009   -3.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -1.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1375   -1.4610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -2.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403   -1.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -2.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.5813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678   -1.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -3.1769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1694   -3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 11  6  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  1  0  0  0
 23 29  1  0  0  0  0
 24 30  1  1  0  0  0
 28 31  1  0  0  0  0
 29 32  1  6  0  0  0
 33 31  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 39 42  1  1  0  0  0
  9 10  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 24 29  1  0  0  0  0
 38 39  1  0  0  0  0
 11 43  1  6  0  0  0
 17 44  1  1  0  0  0
 23 45  1  6  0  0  0
 24 46  1  6  0  0  0
 29 47  1  1  0  0  0
 33 48  1  6  0  0  0
 34 49  1  1  0  0  0
 36 50  1  1  0  0  0
 38 51  1  1  0  0  0
 39 52  1  6  0  0  0
M  CHG  1   4   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000056

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7.9.18-24.26-27.32-37H.8H2.1H3.(H3-.28.29.30.31)/p+1/t9-.18+.19-.20+.21+.22-.23+.24+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=USNPULRDBDVJAO-FXCAAIILSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.87588257413391

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
595.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O15

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.66

>  <JCHEM_LOGP>
-0.6440999999999995

>  <ALOGPS_LOGS>
-2.85

>  <JCHEM_MASS>
595.526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457956126032222

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3883291566430795

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

>  <JCHEM_REFRACTIVITY>
147.12710000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.95e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cyanidin 3-O-rutinoside

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C27H31O15

>  <atomic_composition_%w>
C (54.45%) - H (5.25%) - O (40.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
318.31

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-0.64

>  <topological_PSA>
252.36

>  <molecular_polarizability>
57.08

>  <molecular_polarizability_avg>
56.94

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.64
1.00	-0.64
2.00	-0.64
3.00	-0.64
4.00	-0.65
5.00	-0.66
6.00	-0.80
7.00	-1.46
8.00	-3.06
9.00	-5.38
10.00	-7.31
11.00	-8.33
12.00	-9.27
13.00	-11.44
14.00	-14.68

>  <Balaba_index>
1.18

>  <Harary_index>
197.11

>  <hyper_Wiener_index>
31602

>  <Platt_index>
198

>  <Randic_index>
23.26

>  <Szeged_index>
10055

>  <Wiener_index>
6144

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
754.23

>  <Accessible_Surface_Area>
695.10

>  <ASA_positive>
520.89

>  <ASA_negative>
174.21

>  <ASA_hydrophobic>
378.47

>  <ASA_polar>
316.63

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.16
8.00	-1.27
9.00	-1.89
10.00	-2.04
11.00	-2.46
12.00	-3.80
13.00	-5.64
14.00	-7.13

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.31
7.00	29.10
8.00	30.21
9.00	30.88
10.00	31.02
11.00	31.29
12.00	32.41
13.00	33.86
14.00	35.08

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.71
12.00	5.59
13.00	4.14
14.00	2.92

>  <refractivity>
147.13

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;0;1;1;2;2;1;1;1;1;1;1;1;1;0;1;1;0;1;1;0;0;0;0;1;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
132.86

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
85.82

>  <minimal_proj_radius>
7.28

$$$$
PE000057
  Mrv0541 05091613542D          

 35 38  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8414   -2.9195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0963   -2.1349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8809   -1.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315   -3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671   -4.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -2.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -1.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 20  1  0  0  0  0
  4 21  1  0  0  0  0
 27 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 24 32  1  6  0  0  0
 25 33  1  6  0  0  0
 26 34  1  1  0  0  0
 27 35  1  6  0  0  0
M  CHG  1  10   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000057

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5.15.17-18.20-21.27-28H.6H2.(H4-.22.23.24.25.26)/p+1/t15-.17+.18-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=WIEYMFHXYNRELM-MJKGWSOKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.313921494236446

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
435.09273645

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H19O11

>  <JCHEM_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.81

>  <JCHEM_LOGP>
0.7750999999999988

>  <ALOGPS_LOGS>
-2.91

>  <JCHEM_MASS>
435.3583

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.293533114798032

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.36660985430888

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
193.44

>  <JCHEM_REFRACTIVITY>
112.27589999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
5.77e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
435.36

>  <empirical_formula>
C20H19O11

>  <atomic_composition_%w>
C (55.18%) - H (4.4%) - O (40.42%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
188.59

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.78

>  <topological_PSA>
193.44

>  <molecular_polarizability>
42.17

>  <molecular_polarizability_avg>
41.31

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.78
1.00	0.78
2.00	0.78
3.00	0.77
4.00	0.77
5.00	0.76
6.00	0.61
7.00	-0.11
8.00	-1.92
9.00	-4.37
10.00	-6.25
11.00	-7.31
12.00	-8.41
13.00	-10.11
14.00	-12.48

>  <Balaba_index>
1.36

>  <Harary_index>
129.93

>  <hyper_Wiener_index>
9840

>  <Platt_index>
126

>  <Randic_index>
16.07

>  <Szeged_index>
4169

>  <Wiener_index>
2520

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
530.27

>  <Accessible_Surface_Area>
555.82

>  <ASA_positive>
407.11

>  <ASA_negative>
148.70

>  <ASA_hydrophobic>
255.19

>  <ASA_polar>
300.62

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.49
9.00	-1.94
10.00	-2.06
11.00	-2.48
12.00	-3.57
13.00	-4.78
14.00	-5.76

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.33
7.00	21.23
8.00	22.44
9.00	22.94
10.00	23.14
11.00	23.68
12.00	24.36
13.00	25.36
14.00	26.58

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.67
7.00	6.77
8.00	5.56
9.00	5.06
10.00	4.86
11.00	4.32
12.00	3.64
13.00	2.64
14.00	1.42

>  <refractivity>
112.28

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
50

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;2;1;1;1;0;1;2;1;1;1;1;1;0;1;0;1;0;1;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
115.84

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
58.00

>  <minimal_proj_radius>
6.28

$$$$
PE000058
  Mrv0541 05091613552D          

 49 53  0  0  0  0            999 V2000
   -0.6523    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -6.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0622    3.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 42  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  6  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 11 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 34 43  1  0  0  0  0
  1 44  1  0  0  0  0
 44 45  1  0  0  0  0
 18 46  1  6  0  0  0
 20 47  1  1  0  0  0
 22 48  1  6  0  0  0
 24 49  1  1  0  0  0
M  CHG  1  10   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000058

>  <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12.24.27-29.31.38-40H.13H2.1H3.(H4-.32.33.34.35.36.37)/p+1/t24-.27-.28+.29-.31?/m1/s1

>  <INCHI_KEY>
InChIKey=KTFQEFWNLAUGAX-YQUABMASSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.82044218505071

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
625.155730636

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C31H29O14

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.75

>  <JCHEM_LOGP>
3.5479999999999996

>  <ALOGPS_LOGS>
-4.19

>  <JCHEM_MASS>
625.5536

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.536981062755779

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.393929015361109

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

>  <JCHEM_POLAR_SURFACE_AREA>
228.96999999999994

>  <JCHEM_REFRACTIVITY>
164.26930000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
4.25e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
625.55

>  <empirical_formula>
C31H29O14

>  <atomic_composition_%w>
C (59.52%) - H (4.67%) - O (35.81%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
235.25

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
3.55

>  <topological_PSA>
228.97

>  <molecular_polarizability>
62.23

>  <molecular_polarizability_avg>
60.82

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.55
1.00	3.55
2.00	3.55
3.00	3.55
4.00	3.55
5.00	3.53
6.00	3.40
7.00	2.76
8.00	1.29
9.00	-0.95
10.00	-3.43
11.00	-5.49
12.00	-7.08
13.00	-9.00
14.00	-11.53

>  <Balaba_index>
1.21

>  <Harary_index>
212.19

>  <hyper_Wiener_index>
45080

>  <Platt_index>
166

>  <Randic_index>
22.81

>  <Szeged_index>
12152

>  <Wiener_index>
7824

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
793.59

>  <Accessible_Surface_Area>
749.61

>  <ASA_positive>
533.76

>  <ASA_negative>
215.85

>  <ASA_hydrophobic>
443.53

>  <ASA_polar>
306.08

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.17
8.00	-1.13
9.00	-2.07
10.00	-2.82
11.00	-3.31
12.00	-4.25
13.00	-5.32
14.00	-6.07

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.30
7.00	25.04
8.00	26.01
9.00	27.03
10.00	27.79
11.00	28.17
12.00	29.04
13.00	30.21
14.00	31.01

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.70
7.00	6.96
8.00	5.99
9.00	4.97
10.00	4.21
11.00	3.83
12.00	2.96
13.00	1.79
14.00	0.99

>  <refractivity>
164.27

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
26

>  <aromatic_bonds>
23

>  <chain_bonds>
20

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;1;1;2;2;1;1;0;1;1;1;0;1;0;1;0;1;0;1;0;1;1;0;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
145.38

>  <maximal_proj_radius>
8.78

>  <minimal_proj_area>
82.69

>  <minimal_proj_radius>
6.59

$$$$
25021367
  Mrv0541 05091613572D          

 31 34  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
 12  4  1  6  0  0  0
 13  5  1  1  0  0  0
  6 16  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000059

>  <SMILES>
OC[C@H]1O[C@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7.16-19.21-22.26-28H.8H2.(H2-.23.24.25)/p+1/t16-.17+.18+.19-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=ABVCUBUIXWJYSE-CWVBCOCOSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.366585400293964

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.13

>  <JCHEM_LOGP>
0.6713999999999993

>  <ALOGPS_LOGS>
-3.01

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.535853438807092

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396818378835825

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

>  <JCHEM_REFRACTIVITY>
114.2766

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2R.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
232.98

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
0.67

>  <topological_PSA>
173.21

>  <molecular_polarizability>
43.36

>  <molecular_polarizability_avg>
42.37

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <logD>
0.00	0.67
1.00	0.67
2.00	0.67
3.00	0.67
4.00	0.67
5.00	0.65
6.00	0.52
7.00	-0.12
8.00	-1.58
9.00	-3.73
10.00	-5.66
11.00	-6.76
12.00	-7.26
13.00	-8.13
14.00	-9.86

>  <Balaba_index>
1.34

>  <Harary_index>
129.39

>  <hyper_Wiener_index>
10059

>  <Platt_index>
100

>  <Randic_index>
14.78

>  <Szeged_index>
4438

>  <Wiener_index>
2544

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
548.63

>  <Accessible_Surface_Area>
551.86

>  <ASA_positive>
405.32

>  <ASA_negative>
146.54

>  <ASA_hydrophobic>
310.87

>  <ASA_polar>
240.99

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.10
9.00	-1.78
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.30
7.00	19.04
8.00	20.00
9.00	20.77
10.00	20.98
11.00	21.06
12.00	21.43
13.00	22.29
14.00	23.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.00
9.00	4.23
10.00	4.02
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
114.28

>  <resonant_structures>
133

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
114.84

>  <maximal_proj_radius>
7.60

>  <minimal_proj_area>
59.48

>  <minimal_proj_radius>
6.53

$$$$
PE000060
  Mrv0541 05091613582D          

 49 53  0  0  1  0            999 V2000
    0.8165   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1021   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6124   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0413   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0413   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4703   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0413   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6124   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -1.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -4.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -4.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -2.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  1  0  0  0
  2 41  1  1  0  0  0
  3 42  1  6  0  0  0
  5 43  1  1  0  0  0
  6 44  1  1  0  0  0
 28 45  1  6  0  0  0
 31 46  1  1  0  0  0
 33 47  1  6  0  0  0
 37 48  1  1  0  0  0
 39 49  1  6  0  0  0
M  CHG  1  18   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000060

>  <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(33)21(34)24(40-25-22(35)19(32)15(31)9-36-25)26(39-18)38-17-7-13-14(30)5-12(29)6-16(13)37-23(17)10-1-3-11(28)4-2-10/h1-7.15.18-22.24-27.31-35H.8-9H2.(H2-.28.29.30)/p+1/t15-.18-.19+.20-.21+.22-.24-.25+.26+/m1/s1

>  <INCHI_KEY>
InChIKey=NKUOSFBSKVBOJC-QWKGNVRPSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.309858942750125

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
565.155730636

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C26H29O14

>  <JCHEM_IUPAC>
3-{[(2R.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.39

>  <JCHEM_LOGP>
-0.7727999999999998

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
565.5001

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.53584850251754

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396815373654077

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

>  <JCHEM_POLAR_SURFACE_AREA>
232.12999999999997

>  <JCHEM_REFRACTIVITY>
140.72740000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
9.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
565.50

>  <empirical_formula>
C26H29O14

>  <atomic_composition_%w>
C (55.22%) - H (5.17%) - O (39.61%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
277.16

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
-0.77

>  <topological_PSA>
232.13

>  <molecular_polarizability>
54.60

>  <molecular_polarizability_avg>
54.31

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(O)CO[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]2([H])OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.77
1.00	-0.77
2.00	-0.77
3.00	-0.77
4.00	-0.77
5.00	-0.79
6.00	-0.92
7.00	-1.56
8.00	-3.03
9.00	-5.17
10.00	-7.10
11.00	-8.21
12.00	-8.76
13.00	-9.96
14.00	-12.53

>  <Balaba_index>
1.31

>  <Harary_index>
187.49

>  <hyper_Wiener_index>
22906

>  <Platt_index>
184

>  <Randic_index>
22.16

>  <Szeged_index>
8373

>  <Wiener_index>
5029

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
718.21

>  <Accessible_Surface_Area>
663.52

>  <ASA_positive>
502.51

>  <ASA_negative>
161.01

>  <ASA_hydrophobic>
369.37

>  <ASA_polar>
294.15

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.10
9.00	-1.78
10.00	-1.98
11.00	-2.09
12.00	-2.67
13.00	-4.10
14.00	-5.78

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.04
6.00	26.30
7.00	27.04
8.00	28.00
9.00	28.77
10.00	28.98
11.00	29.07
12.00	29.55
13.00	30.87
14.00	32.30

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.96
8.00	7.00
9.00	6.23
10.00	6.02
11.00	5.93
12.00	5.45
13.00	4.13
14.00	2.70

>  <refractivity>
140.73

>  <resonant_structures>
133

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
69

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;1;1;0;1;1;2;2;1;1;0;1;1;0;1;1;1;1;1;1;0;1;1;1;1;0;0;1;0;1;0;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
132.92

>  <maximal_proj_radius>
9.12

>  <minimal_proj_area>
73.38

>  <minimal_proj_radius>
6.59

$$$$
PE000061
  Mrv0541 05091613592D          

 42 46  0  0  0  0            999 V2000
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   -0.0007    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4430    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2847   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567    2.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  1  30   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000061

>  <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5.14.17.19-22.24-27.32.34-37H.6-7H2.(H4-.28.29.30.31.33)/p+1

>  <INCHI_KEY>
InChIKey=TWYYVOVDSNRIJM-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.74551268017305

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
597.14555988

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C26H29O16

>  <JCHEM_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.30

>  <JCHEM_LOGP>
-1.3416000000000003

>  <ALOGPS_LOGS>
-2.62

>  <JCHEM_MASS>
597.4989

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.293529135205347

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366606855198211

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

>  <JCHEM_POLAR_SURFACE_AREA>
272.5899999999999

>  <JCHEM_REFRACTIVITY>
144.6892

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.53e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
597.50

>  <empirical_formula>
C26H29O16

>  <atomic_composition_%w>
C (52.26%) - H (4.89%) - O (42.84%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
287.54

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
-1.34

>  <topological_PSA>
272.59

>  <molecular_polarizability>
55.93

>  <molecular_polarizability_avg>
56.17

>  <rotatable_bonds>
6

>  <SMILES_format>
OCC1OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

>  <logD>
0.00	-1.34
1.00	-1.34
2.00	-1.34
3.00	-1.34
4.00	-1.34
5.00	-1.36
6.00	-1.50
7.00	-2.23
8.00	-4.04
9.00	-6.48
10.00	-8.37
11.00	-9.43
12.00	-10.56
13.00	-12.51
14.00	-15.54

>  <Balaba_index>
1.28

>  <Harary_index>
202.21

>  <hyper_Wiener_index>
26198

>  <Platt_index>
138

>  <Randic_index>
19.89

>  <Szeged_index>
9413

>  <Wiener_index>
5667

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
742.26

>  <Accessible_Surface_Area>
682.52

>  <ASA_positive>
499.43

>  <ASA_negative>
183.09

>  <ASA_hydrophobic>
307.31

>  <ASA_polar>
375.21

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.62
7.00	-0.38
8.00	-1.56
9.00	-1.95
10.00	-2.07
11.00	-2.54
12.00	-3.89
13.00	-5.86
14.00	-7.75

>  <isoelectric_point>
6.67

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.33
7.00	31.23
8.00	32.44
9.00	32.94
10.00	33.14
11.00	33.69
12.00	34.45
13.00	35.84
14.00	37.31

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.67
7.00	9.77
8.00	8.56
9.00	8.06
10.00	7.86
11.00	7.31
12.00	6.55
13.00	5.16
14.00	3.69

>  <refractivity>
144.69

>  <resonant_structures>
200

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;0;0;1;1;0;0;1;1;1;1;1;0;1;0;0;1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;0;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
124.46

>  <maximal_proj_radius>
7.60

>  <minimal_proj_area>
88.10

>  <minimal_proj_radius>
7.62

$$$$
PE000062
  Mrv0541 05091614012D          

 51 56  0  0  0  0            999 V2000
   -2.8577   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -2.6810    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -3.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    4.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000062

>  <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c1-10-21(38)24(41)27(44)30(47-10)46-9-20-23(40)25(42)29(51-31-26(43)22(39)17(37)8-45-31)32(50-20)49-19-7-13-15(35)5-12(33)6-18(13)48-28(19)11-2-3-14(34)16(36)4-11/h2-7.10.17.20-27.29-32.37-44H.8-9H2.1H3.(H3-.33.34.35.36)/p+1

>  <INCHI_KEY>
InChIKey=ZSWXIMXLLJRVFT-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.94512456276554

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
727.208554066

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C32H39O19

>  <JCHEM_IUPAC>
3-[(4.5-dihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.10

>  <JCHEM_LOGP>
-2.088300000000001

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
727.6407

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457953145831292

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326302917651

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
311.28000000000003

>  <JCHEM_REFRACTIVITY>
173.57790000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.74e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(4.5-dihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-[(4.5-dihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
727.64

>  <empirical_formula>
C32H39O19

>  <atomic_composition_%w>
C (52.82%) - H (5.4%) - O (41.78%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
351.33

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
12

>  <logP>
-2.09

>  <topological_PSA>
311.28

>  <molecular_polarizability>
68.35

>  <molecular_polarizability_avg>
69.88

>  <rotatable_bonds>
8

>  <SMILES_format>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-2.09
1.00	-2.09
2.00	-2.09
3.00	-2.09
4.00	-2.09
5.00	-2.11
6.00	-2.24
7.00	-2.90
8.00	-4.50
9.00	-6.83
10.00	-8.76
11.00	-9.77
12.00	-10.72
13.00	-13.07
14.00	-16.74

>  <Balaba_index>
1.25

>  <Harary_index>
263.54

>  <hyper_Wiener_index>
52408

>  <Platt_index>
168

>  <Randic_index>
24.14

>  <Szeged_index>
15820

>  <Wiener_index>
9826

>  <Wiener_polarity>
97

>  <vdwaals_surface_area>
923.48

>  <Accessible_Surface_Area>
846.41

>  <ASA_positive>
634.44

>  <ASA_negative>
211.97

>  <ASA_hydrophobic>
470.94

>  <ASA_polar>
375.46

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.13
8.00	-1.17
9.00	-1.85
10.00	-2.04
11.00	-2.49
12.00	-4.17
13.00	-6.52
14.00	-8.63

>  <isoelectric_point>
6.85

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.04
6.00	36.31
7.00	37.10
8.00	38.21
9.00	38.88
10.00	39.02
11.00	39.29
12.00	40.45
13.00	42.23
14.00	43.42

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.69
7.00	10.90
8.00	9.79
9.00	9.12
10.00	8.98
11.00	8.71
12.00	7.55
13.00	5.77
14.00	4.58

>  <refractivity>
173.58

>  <resonant_structures>
200

>  <number_of_bonds>
95

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
39

>  <aromatic_bonds>
17

>  <chain_bonds>
21

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
90

>  <aliphatic_atoms>
35

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;0;0;1;1;1;0;0;1;1;1;1;1;0;0;1;1;0;0;1;1;1;0;1;1;1;0;0;0;1;1;1;0;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
158.18

>  <maximal_proj_radius>
9.23

>  <minimal_proj_area>
104.72

>  <minimal_proj_radius>
7.45

$$$$
PE000063
  Mrv0541 05091614022D          

 40 44  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5852    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -3.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  5  8  1  0  0  0  0
 13  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
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 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 33 36  1  6  0  0  0
 30 37  1  1  0  0  0
 31 38  1  6  0  0  0
 32 39  1  1  0  0  0
 37 40  1  0  0  0  0
  9 35  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000063

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)29)23-24(40-26-22(32)21(31)20(30)17(8-27)39-26)11-7-16(25(33)34)37-12-5-10(28)6-13(38-23)18(11)12/h3-7.17.20-22.26-27.30-32H.8H2.1-2H3.(H2-.28.29.33.34)/p+1/t17-.20-.21+.22-.26+/m1/s1

>  <INCHI_KEY>
InChIKey=QVULQDHVHOUFCX-AQFMKAHKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.82087153150327

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
561.124430508

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C26H25O14

>  <JCHEM_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1.3.5(13).6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
2.05

>  <JCHEM_LOGP>
0.3865999999999962

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
561.4683

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
2.853721273810617

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.1103037816487387

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

>  <JCHEM_POLAR_SURFACE_AREA>
217.96999999999997

>  <JCHEM_REFRACTIVITY>
142.3933

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.50e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1.3.5(13).6.9.11-hexaen-2-ylium

>  <IUPAC_name>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
561.47

>  <empirical_formula>
C26H25O14

>  <atomic_composition_%w>
C (55.62%) - H (4.49%) - O (39.89%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
238.56

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
0.39

>  <topological_PSA>
217.97

>  <molecular_polarizability>
53.75

>  <molecular_polarizability_avg>
53.91

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1

>  <logD>
0.00	0.38
1.00	0.36
2.00	0.19
3.00	-0.45
4.00	-1.41
5.00	-2.53
6.00	-3.87
7.00	-5.03
8.00	-6.04
9.00	-7.02
10.00	-7.90
11.00	-8.39
12.00	-8.67
13.00	-9.52
14.00	-11.24

>  <Balaba_index>
1.43

>  <Harary_index>
193.72

>  <hyper_Wiener_index>
19495

>  <Platt_index>
132

>  <Randic_index>
19.07

>  <Szeged_index>
8580

>  <Wiener_index>
4667

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
695.85

>  <Accessible_Surface_Area>
696.98

>  <ASA_positive>
509.48

>  <ASA_negative>
187.49

>  <ASA_hydrophobic>
381.74

>  <ASA_polar>
315.24

>  <charge_distribution>
0.00	1.00
1.00	0.94
2.00	0.63
3.00	0.14
4.00	-0.04
5.00	-0.37
6.00	-0.87
7.00	-1.11
8.00	-1.59
9.00	-1.94
10.00	-2.00
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.73

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	26.01
1.00	26.06
2.00	26.37
3.00	26.86
4.00	27.04
5.00	27.37
6.00	27.87
7.00	28.11
8.00	28.59
9.00	28.94
10.00	29.00
11.00	29.06
12.00	29.43
13.00	30.29
14.00	31.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.99
1.00	6.94
2.00	6.63
3.00	6.14
4.00	5.96
5.00	5.63
6.00	5.13
7.00	4.89
8.00	4.41
9.00	4.06
10.00	4.00
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
142.39

>  <resonant_structures>
200

>  <number_of_bonds>
69

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
21

>  <chain_bonds>
17

>  <number_of_ring_bonds>
27

>  <number_of_atoms>
65

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
19

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;2;3;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
133.95

>  <maximal_proj_radius>
7.89

>  <minimal_proj_area>
75.89

>  <minimal_proj_radius>
7.65

$$$$
15922818
  Mrv0541 05091614042D          

 44 48  0  0  1  0            999 V2000
    8.5234   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.4438    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5793    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8664    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  1  0  0  0
  2 21  1  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  1  0  0  0
 18  5  1  6  0  0  0
  6 20  1  0  0  0  0
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  7 22  2  0  0  0  0
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 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 32  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
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 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 32 38  2  0  0  0  0
 33 34  2  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000064

>  <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11.23.26-28.30.38-40H.12H2.(H5-.31.32.33.34.35.36.37)/p+1/t23-.26-.27+.28-.30-/m1/s1

>  <INCHI_KEY>
InChIKey=DHTPVCYNNWQRMN-LHRGPQAGSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.61022185438518

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
611.140080572

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C30H27O14

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
3.08

>  <JCHEM_LOGP>
3.5162999999999993

>  <ALOGPS_LOGS>
-3.75

>  <JCHEM_MASS>
611.527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.2905403113257155

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366206630280113

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679

>  <JCHEM_POLAR_SURFACE_AREA>
239.96999999999994

>  <JCHEM_REFRACTIVITY>
159.78699999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.14e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C30H27O14

>  <atomic_composition_%w>
C (58.92%) - H (4.45%) - O (36.63%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
260.41

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
3.52

>  <topological_PSA>
239.97

>  <molecular_polarizability>
60.33

>  <molecular_polarizability_avg>
59.55

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)C=CC2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

>  <logD>
0.00	3.52
1.00	3.52
2.00	3.52
3.00	3.52
4.00	3.51
5.00	3.50
6.00	3.35
7.00	2.63
8.00	0.80
9.00	-1.77
10.00	-4.20
11.00	-6.13
12.00	-7.96
13.00	-9.90
14.00	-12.23

>  <Balaba_index>
1.23

>  <Harary_index>
205.37

>  <hyper_Wiener_index>
42286

>  <Platt_index>
140

>  <Randic_index>
20.90

>  <Szeged_index>
11505

>  <Wiener_index>
7397

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
752.10

>  <Accessible_Surface_Area>
773.53

>  <ASA_positive>
531.22

>  <ASA_negative>
242.31

>  <ASA_hydrophobic>
422.96

>  <ASA_polar>
350.57

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.39
8.00	-1.53
9.00	-2.23
10.00	-2.86
11.00	-3.48
12.00	-4.68
13.00	-6.13
14.00	-7.04

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.33
7.00	25.23
8.00	26.48
9.00	27.23
10.00	27.94
11.00	28.66
12.00	29.36
13.00	30.33
14.00	31.40

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.67
7.00	7.77
8.00	6.52
9.00	5.77
10.00	5.06
11.00	4.34
12.00	3.64
13.00	2.67
14.00	1.60

>  <refractivity>
159.79

>  <resonant_structures>
200

>  <number_of_bonds>
75

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
23

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;1;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
135.02

>  <maximal_proj_radius>
10.03

>  <minimal_proj_area>
95.55

>  <minimal_proj_radius>
7.39

$$$$
PE000065
  Mrv0541 05091614052D          

 44 49  0  0  0  0            999 V2000
   -7.8720    0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5865   -0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431    0.9809    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4431   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -1.4942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5852    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    3.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    2.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -2.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8720   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4431   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3009    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -5.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -2.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3641   -2.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7766   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6016   -1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0141   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -0.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0141   -3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641   -3.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -4.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  5  8  1  0  0  0  0
 13  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 31  1  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 34 41  1  1  0  0  0
 35 42  1  6  0  0  0
 36 43  1  1  0  0  0
 41 44  1  0  0  0  0
  9 39  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000065

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(O)C=C1)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O13/c1-39-21-7-14(8-22(40-2)25(21)35)29-30(44-31-28(38)27(37)26(36)23(12-32)43-31)17-11-18(13-3-5-15(33)6-4-13)41-19-9-16(34)10-20(42-29)24(17)19/h3-11.23.26-28.31-32.36-38H.12H2.1-2H3.(H2-.33.34.35)/p+1/t23-.26-.27+.28-.31+/m1/s1

>  <INCHI_KEY>
InChIKey=QVDUZUIZMDYJSK-BGXVWEPQSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.98456100073856

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
609.160816014

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C31H29O13

>  <JCHEM_IUPAC>
11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1.3.5(13).6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
2.93

>  <JCHEM_LOGP>
1.272699999999998

>  <ALOGPS_LOGS>
-3.92

>  <JCHEM_MASS>
609.5542

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.817806831249121

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7219945029824033

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

>  <JCHEM_POLAR_SURFACE_AREA>
200.89999999999998

>  <JCHEM_REFRACTIVITY>
162.75200000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
7.81e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1.3.5(13).6.9.11-hexaen-2-ylium

>  <IUPAC_name>
11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
609.55

>  <empirical_formula>
C31H29O13

>  <atomic_composition_%w>
C (61.08%) - H (4.8%) - O (34.12%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
259.33

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
1.27

>  <topological_PSA>
200.90

>  <molecular_polarizability>
61.53

>  <molecular_polarizability_avg>
61.11

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C3C(OC(=C2)C2=CC=C(O)C=C2)=CC(=[OH+])C=C3O1

>  <logD>
0.00	1.27
1.00	1.27
2.00	1.27
3.00	1.27
4.00	1.25
5.00	1.07
6.00	0.43
7.00	-0.51
8.00	-1.51
9.00	-2.68
10.00	-4.21
11.00	-5.58
12.00	-6.49
13.00	-7.51
14.00	-9.25

>  <Balaba_index>
1.34

>  <Harary_index>
221.75

>  <hyper_Wiener_index>
27274

>  <Platt_index>
146

>  <Randic_index>
21.12

>  <Szeged_index>
11353

>  <Wiener_index>
6092

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
774.96

>  <Accessible_Surface_Area>
760.38

>  <ASA_positive>
566.78

>  <ASA_negative>
193.60

>  <ASA_hydrophobic>
495.35

>  <ASA_polar>
265.03

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.99
4.00	0.94
5.00	0.62
6.00	0.13
7.00	-0.12
8.00	-0.66
9.00	-1.34
10.00	-1.87
11.00	-2.05
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.51

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.01
4.00	24.06
5.00	24.38
6.00	24.87
7.00	25.12
8.00	25.65
9.00	26.34
10.00	26.87
11.00	27.04
12.00	27.42
13.00	28.29
14.00	29.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	6.99
4.00	6.94
5.00	6.62
6.00	6.13
7.00	5.88
8.00	5.35
9.00	4.66
10.00	4.13
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
162.75

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
27

>  <chain_bonds>
16

>  <number_of_ring_bonds>
33

>  <number_of_atoms>
73

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
25

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
13

>  <cyclomatic_num>
6

>  <C_rings>
3

>  <atom_in_ring>
31

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;2;3;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
147.00

>  <maximal_proj_radius>
9.12

>  <minimal_proj_area>
77.68

>  <minimal_proj_radius>
7.26

$$$$
PE000066
  Mrv0541 05091614072D          

 55 60  0  0  0  0            999 V2000
    2.0552    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    4.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.7189    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9461    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -0.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2316   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -1.4061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8027   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6262   -1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -0.1686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6262    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -6.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -7.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -1.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -0.8503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 50  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  6  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  0  0  0  0
 32 52  1  6  0  0  0
 34 53  1  1  0  0  0
 36 54  1  6  0  0  0
 38 55  1  1  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000066

>  <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13.25.29-31.35.40-42H.14H2.1-2H3.(H3-.36.37.38.39.43.44)/p+1/t25-.29-.30+.31-.35?/m1/s1

>  <INCHI_KEY>
InChIKey=GOINLVYYMYVHAQ-CJKUAQFFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.47294369734053

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
707.161209944

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C35H31O16

>  <JCHEM_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
3.19

>  <JCHEM_LOGP>
3.8002999999999973

>  <ALOGPS_LOGS>
-4.43

>  <JCHEM_MASS>
707.611

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
5.229448548826924

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.110303758671552

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649110359166575

>  <JCHEM_POLAR_SURFACE_AREA>
244.26999999999995

>  <JCHEM_REFRACTIVITY>
183.94189999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
2.78e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <IUPAC_name>
7-carboxy-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
707.61

>  <empirical_formula>
C35H31O16

>  <atomic_composition_%w>
C (59.41%) - H (4.42%) - O (36.18%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
289.83

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
7

>  <logP>
3.80

>  <topological_PSA>
244.27

>  <molecular_polarizability>
69.40

>  <molecular_polarizability_avg>
68.47

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(=[OH+])C=C4OC(=CC2=C34)C(O)=O)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.80
1.00	3.78
2.00	3.60
3.00	2.96
4.00	2.01
5.00	0.88
6.00	-0.46
7.00	-1.62
8.00	-2.65
9.00	-3.76
10.00	-5.18
11.00	-6.54
12.00	-7.55
13.00	-8.64
14.00	-10.31

>  <Balaba_index>
1.21

>  <Harary_index>
261.84

>  <hyper_Wiener_index>
59200

>  <Platt_index>
188

>  <Randic_index>
25.74

>  <Szeged_index>
16778

>  <Wiener_index>
10244

>  <Wiener_polarity>
94

>  <vdwaals_surface_area>
879.08

>  <Accessible_Surface_Area>
850.60

>  <ASA_positive>
596.78

>  <ASA_negative>
253.82

>  <ASA_hydrophobic>
509.04

>  <ASA_polar>
341.56

>  <charge_distribution>
0.00	0.99
1.00	0.94
2.00	0.63
3.00	0.14
4.00	-0.04
5.00	-0.37
6.00	-0.87
7.00	-1.12
8.00	-1.64
9.00	-2.22
10.00	-2.80
11.00	-3.04
12.00	-3.46
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
3.73

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.01
1.00	28.06
2.00	28.37
3.00	28.86
4.00	29.04
5.00	29.37
6.00	29.87
7.00	30.11
8.00	30.63
9.00	31.22
10.00	31.80
11.00	32.03
12.00	32.42
13.00	33.27
14.00	34.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.99
1.00	6.94
2.00	6.63
3.00	6.14
4.00	5.96
5.00	5.63
6.00	5.13
7.00	4.89
8.00	4.37
9.00	3.78
10.00	3.20
11.00	2.97
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
183.94

>  <resonant_structures>
200

>  <number_of_bonds>
87

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
27

>  <chain_bonds>
23

>  <number_of_ring_bonds>
33

>  <number_of_atoms>
82

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
25

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
3

>  <atom_in_ring>
31

>  <number_of_rings>
6

>  <atoms_in_rings>
0;0;1;1;1;1;1;0;0;1;0;1;1;2;1;1;0;1;2;3;2;1;1;1;0;0;0;1;0;1;1;1;0;1;0;1;0;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
157.94

>  <maximal_proj_radius>
9.40

>  <minimal_proj_area>
91.13

>  <minimal_proj_radius>
7.36

$$$$
PE000068
  Mrv0541 05091614092D          

 43 47  0  0  0  0            999 V2000
   -1.7869   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3567   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
M  CHG  1  17   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000068

>  <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)3-8-25(36)40-13-24-26(37)27(38)28(39)30(43-24)42-23-12-18-20(34)10-17(32)11-22(18)41-29(23)15-4-7-19(33)21(35)9-15/h1-12.24.26-28.30.37-39H.13H2.(H4-.31.32.33.34.35.36)/p+1

>  <INCHI_KEY>
InChIKey=QAOBEOXFSUJDJL-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.58755715744136

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
595.14516595

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C30H27O13

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
3.800699999999999

>  <ALOGPS_LOGS>
-4.02

>  <JCHEM_MASS>
595.5276

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.4534347791940325

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.387905724304622

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

>  <JCHEM_POLAR_SURFACE_AREA>
219.73999999999998

>  <JCHEM_REFRACTIVITY>
157.80609999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
5.99e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C30H27O13

>  <atomic_composition_%w>
C (60.5%) - H (4.57%) - O (34.93%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
205.16

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
3.80

>  <topological_PSA>
219.74

>  <molecular_polarizability>
59.68

>  <molecular_polarizability_avg>
58.07

>  <rotatable_bonds>
8

>  <SMILES_format>
OC1C(O)C(COC(=O)C=CC2=CC=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)C1O

>  <logD>
0.00	3.80
1.00	3.80
2.00	3.80
3.00	3.80
4.00	3.80
5.00	3.78
6.00	3.65
7.00	2.98
8.00	1.37
9.00	-1.08
10.00	-3.56
11.00	-5.44
12.00	-6.97
13.00	-8.91
14.00	-11.39

>  <Balaba_index>
1.08

>  <Harary_index>
197.92

>  <hyper_Wiener_index>
39919

>  <Platt_index>
136

>  <Randic_index>
20.49

>  <Szeged_index>
10902

>  <Wiener_index>
7014

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
742.26

>  <Accessible_Surface_Area>
734.96

>  <ASA_positive>
505.13

>  <ASA_negative>
229.83

>  <ASA_hydrophobic>
401.51

>  <ASA_polar>
333.45

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.26
8.00	-1.38
9.00	-2.19
10.00	-2.83
11.00	-3.30
12.00	-4.24
13.00	-5.32
14.00	-6.07

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.31
7.00	23.10
8.00	24.25
9.00	25.16
10.00	25.82
11.00	26.23
12.00	27.13
13.00	28.23
14.00	29.01

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.69
7.00	6.90
8.00	5.75
9.00	4.84
10.00	4.18
11.00	3.77
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
157.81

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
23

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
70

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;0;0;0;1;1;1;1;1;0;0;1;1;1;0;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
126.88

>  <maximal_proj_radius>
8.12

>  <minimal_proj_area>
88.21

>  <minimal_proj_radius>
7.24

$$$$
PE000069
  Mrv0541 05091614112D          

 52 57  0  0  0  0            999 V2000
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    1.7861   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9298    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3560   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2162    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6448    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3574    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3575    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3586    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0711    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  1  25   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000069

>  <SMILES>
OCC1OC(OC2=C3C=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)31(50-19)48-17-5-11(35)4-16-12(17)6-18(28(47-16)10-1-2-13(36)14(37)3-10)49-32-29(25(43)23(41)20(8-34)51-32)52-30-26(44)21(39)15(38)9-46-30/h1-6.15.19-27.29-34.38-45H.7-9H2.(H2-.35.36.37)/p+1

>  <INCHI_KEY>
InChIKey=OLBLWNPOURNBCY-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.19852080985545

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
743.203468688

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C32H39O20

>  <JCHEM_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.63

>  <JCHEM_LOGP>
-3.720500000000002

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
743.6401

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.991515048979049

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.648190551935247

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

>  <JCHEM_POLAR_SURFACE_AREA>
331.51

>  <JCHEM_REFRACTIVITY>
174.85270000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.80e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
743.64

>  <empirical_formula>
C32H39O20

>  <atomic_composition_%w>
C (51.68%) - H (5.29%) - O (43.03%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
398.69

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
13

>  <logP>
-3.72

>  <topological_PSA>
331.51

>  <molecular_polarizability>
69.03

>  <molecular_polarizability_avg>
70.45

>  <rotatable_bonds>
9

>  <SMILES_format>
OCC1OC(OC2=CC(=[OH+])C=C3OC(=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C=C23)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	-3.72
1.00	-3.72
2.00	-3.72
3.00	-3.72
4.00	-3.72
5.00	-3.73
6.00	-3.81
7.00	-4.26
8.00	-5.36
9.00	-6.92
10.00	-8.17
11.00	-8.89
12.00	-9.82
13.00	-12.26
14.00	-16.23

>  <Balaba_index>
1.25

>  <Harary_index>
273.23

>  <hyper_Wiener_index>
54533

>  <Platt_index>
170

>  <Randic_index>
24.71

>  <Szeged_index>
16692

>  <Wiener_index>
10202

>  <Wiener_polarity>
100

>  <vdwaals_surface_area>
937.99

>  <Accessible_Surface_Area>
816.86

>  <ASA_positive>
608.33

>  <ASA_negative>
208.53

>  <ASA_hydrophobic>
399.41

>  <ASA_polar>
417.45

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.81
7.00	0.22
8.00	-0.46
9.00	-0.91
10.00	-1.05
11.00	-1.49
12.00	-3.24
13.00	-5.99
14.00	-8.52

>  <isoelectric_point>
7.32

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.02
6.00	38.19
7.00	38.78
8.00	39.47
9.00	39.91
10.00	40.03
11.00	40.31
12.00	41.51
13.00	43.38
14.00	44.99

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.98
6.00	12.81
7.00	12.22
8.00	11.53
9.00	11.09
10.00	10.97
11.00	10.69
12.00	9.49
13.00	7.62
14.00	6.01

>  <refractivity>
174.85

>  <resonant_structures>
200

>  <number_of_bonds>
96

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
91

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;1;1;1;0;1;1;1;0;0;1;2;2;1;1;1;1;0;1;1;1;0;0;0;1;1;1;0;0;0;1;1;0;0;1;1;1;0;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
151.08

>  <maximal_proj_radius>
8.82

>  <minimal_proj_area>
108.24

>  <minimal_proj_radius>
7.32

$$$$
23724734
  Mrv0541 05091614132D          

 44 48  0  0  1  0            999 V2000
    4.9509    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    1.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    3.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    3.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  6  0  0  0
  2 21  1  0  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
 18  5  1  1  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 37  1  0  0  0  0
 13 42  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 31  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 38  2  0  0  0  0
 32 36  2  0  0  0  0
 33 34  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000070

>  <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11.24.26-28.30.38-40H.12H2.(H5-.31.32.33.34.35.36.37)/p+1/t24-.26-.27+.28-.30-/m1/s1

>  <INCHI_KEY>
InChIKey=RTVUMLBJQCCROY-SHPGVJHPSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.53134400778602

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
611.140080572

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C30H27O14

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
3.5162999999999993

>  <ALOGPS_LOGS>
-3.83

>  <JCHEM_MASS>
611.527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.450975117151179

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.387673339629411

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789696957946365

>  <JCHEM_POLAR_SURFACE_AREA>
239.96999999999994

>  <JCHEM_REFRACTIVITY>
159.78699999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
9.49e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C30H27O14

>  <atomic_composition_%w>
C (58.92%) - H (4.45%) - O (36.63%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
265.18

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
3.52

>  <topological_PSA>
239.97

>  <molecular_polarizability>
60.33

>  <molecular_polarizability_avg>
59.39

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)C=CC2=CC(O)=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@@H]1O

>  <logD>
0.00	3.52
1.00	3.52
2.00	3.52
3.00	3.52
4.00	3.51
5.00	3.50
6.00	3.36
7.00	2.70
8.00	1.08
9.00	-1.43
10.00	-4.00
11.00	-5.89
12.00	-7.40
13.00	-9.54
14.00	-12.43

>  <Balaba_index>
1.21

>  <Harary_index>
204.34

>  <hyper_Wiener_index>
43633

>  <Platt_index>
140

>  <Randic_index>
20.90

>  <Szeged_index>
11603

>  <Wiener_index>
7507

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
751.39

>  <Accessible_Surface_Area>
766.46

>  <ASA_positive>
526.54

>  <ASA_negative>
239.92

>  <ASA_hydrophobic>
418.71

>  <ASA_polar>
347.75

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.26
8.00	-1.40
9.00	-2.28
10.00	-2.90
11.00	-3.41
12.00	-4.63
13.00	-6.13
14.00	-7.04

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.31
7.00	25.10
8.00	26.27
9.00	27.26
10.00	27.88
11.00	28.25
12.00	29.26
13.00	30.62
14.00	31.50

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.69
7.00	7.90
8.00	6.73
9.00	5.74
10.00	5.12
11.00	4.75
12.00	3.74
13.00	2.38
14.00	1.50

>  <refractivity>
159.79

>  <resonant_structures>
200

>  <number_of_bonds>
75

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
23

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;1;1;0;1;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
135.79

>  <maximal_proj_radius>
10.37

>  <minimal_proj_area>
95.14

>  <minimal_proj_radius>
7.56

$$$$
441688
  Mrv0541 05091614152D          

 43 47  0  0  1  0            999 V2000
    4.9509   -1.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9656   -0.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466   -2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.8045    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.5779    1.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2465   -1.1364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2369   -1.9614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9509   -1.9081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5177   -2.3656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.6706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8075    2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 25  3  1  6  0  0  0
  3 30  1  0  0  0  0
 26  4  1  1  0  0  0
  4 29  1  0  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  1  0  0  0
 20  8  1  6  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  2  0  0  0  0
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 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 26  1  0  0  0  0
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 24 28  1  1  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
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 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 33 38  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000071

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6.17-24.26-29.33-38H.7-8H2.(H2-.30.31.32)/p+1/t17-.18-.19-.20-.21+.22+.23-.24-.26-.27-/m1/s1

>  <INCHI_KEY>
InChIKey=RDFLLVCQYHQOBU-ZOTFFYTFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.11448045872883

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
611.161209944

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.25

>  <JCHEM_LOGP>
-2.2763

>  <ALOGPS_LOGS>
-2.63

>  <JCHEM_MASS>
611.5254

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.9915186352882115

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.648193800752229

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

>  <JCHEM_POLAR_SURFACE_AREA>
272.59

>  <JCHEM_REFRACTIVITY>
148.40189999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.51e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cyanin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-7-hydroxy-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C27H31O16

>  <atomic_composition_%w>
C (53.03%) - H (5.11%) - O (41.86%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
322.67

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
-2.28

>  <topological_PSA>
272.59

>  <molecular_polarizability>
57.76

>  <molecular_polarizability_avg>
58.11

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(=[OH+])C=C3OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.28
1.00	-2.28
2.00	-2.28
3.00	-2.28
4.00	-2.28
5.00	-2.29
6.00	-2.36
7.00	-2.81
8.00	-3.92
9.00	-5.47
10.00	-6.73
11.00	-7.45
12.00	-8.37
13.00	-10.71
14.00	-14.37

>  <Balaba_index>
1.23

>  <Harary_index>
207.34

>  <hyper_Wiener_index>
30049

>  <Platt_index>
140

>  <Randic_index>
20.43

>  <Szeged_index>
10444

>  <Wiener_index>
6196

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
768.87

>  <Accessible_Surface_Area>
681.47

>  <ASA_positive>
512.22

>  <ASA_negative>
169.25

>  <ASA_hydrophobic>
336.36

>  <ASA_polar>
345.11

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.81
7.00	0.21
8.00	-0.48
9.00	-0.92
10.00	-1.05
11.00	-1.47
12.00	-2.98
13.00	-4.96
14.00	-6.70

>  <isoelectric_point>
7.31

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.02
6.00	30.19
7.00	30.78
8.00	31.47
9.00	31.91
10.00	32.03
11.00	32.30
12.00	33.49
13.00	35.18
14.00	36.55

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.98
6.00	10.81
7.00	10.22
8.00	9.53
9.00	9.09
10.00	8.97
11.00	8.70
12.00	7.51
13.00	5.82
14.00	4.45

>  <refractivity>
148.40

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
137.68

>  <maximal_proj_radius>
8.65

>  <minimal_proj_area>
77.07

>  <minimal_proj_radius>
6.73

$$$$
PE000072
  Mrv0541 05091614162D          

 50 55  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 29 34  1  1  0  0  0
 28 35  1  6  0  0  0
 27 36  1  1  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 27 46  1  6  0  0  0
 28 47  1  1  0  0  0
 29 48  1  6  0  0  0
 30 49  1  1  0  0  0
 31 50  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000072

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10.23.26-28.31-32.37-39H.11H2.1-2H3.(H3-.33.34.35.36)/p+1/t23-.26-.27+.28-.31+/m1/s1

>  <INCHI_KEY>
InChIKey=RFTHDRVOYDHSOC-BGXVWEPQSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.840455547625595

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
625.155730636

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C31H29O14

>  <JCHEM_IUPAC>
7-(3.4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
2.63

>  <JCHEM_LOGP>
0.9882999999999973

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
625.5536

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.807197067542202

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7219902885039744

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092382294645

>  <JCHEM_POLAR_SURFACE_AREA>
221.12999999999997

>  <JCHEM_REFRACTIVITY>
164.73289999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.04e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-(3.4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <IUPAC_name>
7-(3.4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
625.55

>  <empirical_formula>
C31H29O14

>  <atomic_composition_%w>
C (59.52%) - H (4.67%) - O (35.81%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
258.62

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
0.99

>  <topological_PSA>
221.13

>  <molecular_polarizability>
62.17

>  <molecular_polarizability_avg>
61.98

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(=[OH+])C=C4OC(=CC2=C34)C2=CC=C(O)C(O)=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.99
1.00	0.99
2.00	0.99
3.00	0.99
4.00	0.96
5.00	0.78
6.00	0.14
7.00	-0.80
8.00	-1.81
9.00	-3.06
10.00	-4.68
11.00	-6.05
12.00	-7.00
13.00	-8.53
14.00	-11.14

>  <Balaba_index>
1.32

>  <Harary_index>
229.21

>  <hyper_Wiener_index>
29317

>  <Platt_index>
180

>  <Randic_index>
23.25

>  <Szeged_index>
12028

>  <Wiener_index>
6466

>  <Wiener_polarity>
89

>  <vdwaals_surface_area>
783.61

>  <Accessible_Surface_Area>
763.12

>  <ASA_positive>
574.11

>  <ASA_negative>
189.01

>  <ASA_hydrophobic>
465.64

>  <ASA_polar>
297.48

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.99
4.00	0.94
5.00	0.62
6.00	0.13
7.00	-0.13
8.00	-0.71
9.00	-1.46
10.00	-1.93
11.00	-2.18
12.00	-3.06
13.00	-4.32
14.00	-5.28

>  <isoelectric_point>
6.50

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.01
4.00	26.06
5.00	26.38
6.00	26.87
7.00	27.12
8.00	27.69
9.00	28.46
10.00	28.92
11.00	29.09
12.00	29.73
13.00	31.10
14.00	32.16

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	7.99
4.00	7.94
5.00	7.62
6.00	7.13
7.00	6.88
8.00	6.31
9.00	5.54
10.00	5.08
11.00	4.91
12.00	4.27
13.00	2.90
14.00	1.84

>  <refractivity>
164.73

>  <resonant_structures>
200

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
27

>  <chain_bonds>
17

>  <number_of_ring_bonds>
33

>  <number_of_atoms>
74

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
25

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
14

>  <cyclomatic_num>
6

>  <C_rings>
3

>  <atom_in_ring>
31

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;2;3;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
149.54

>  <maximal_proj_radius>
9.17

>  <minimal_proj_area>
79.13

>  <minimal_proj_radius>
7.33

$$$$
10100906
  Mrv0541 05091614182D          

 44 48  0  0  1  0            999 V2000
    4.9509   -1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -1.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -3.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466   -2.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6753   -1.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4688    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5177   -2.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2369   -2.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8081   -2.2805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2465   -1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8175   -1.4556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9656   -1.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
 26  3  1  6  0  0  0
  3 30  1  0  0  0  0
 27  4  1  6  0  0  0
  4 31  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  1  0  0  0
 20  7  1  6  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  1  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 38  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  2  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000073

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5.16-17.19-24.26-29.34-39H.6-7H2.(H3-.30.31.32.33)/p+1/t16-.17-.19-.20-.21+.22+.23-.24-.26-.27-/m1/s1

>  <INCHI_KEY>
InChIKey=XCTGXGVGJYACEI-LCENJUANSA-O

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.03919291274343

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
627.156124566

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O17

>  <JCHEM_IUPAC>
7-hydroxy-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.28

>  <JCHEM_LOGP>
-2.5607000000000006

>  <ALOGPS_LOGS>
-2.61

>  <JCHEM_MASS>
627.5248

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.582559653052504

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.612642983134364

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

>  <JCHEM_POLAR_SURFACE_AREA>
292.82

>  <JCHEM_REFRACTIVITY>
150.38279999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
delphin

>  <IUPAC_name>
7-hydroxy-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
627.52

>  <empirical_formula>
C27H31O17

>  <atomic_composition_%w>
C (51.68%) - H (4.98%) - O (43.34%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
332.25

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
12

>  <logP>
-2.56

>  <topological_PSA>
292.82

>  <molecular_polarizability>
58.43

>  <molecular_polarizability_avg>
59.04

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(=[OH+])C=C3OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.56
1.00	-2.56
2.00	-2.56
3.00	-2.56
4.00	-2.56
5.00	-2.57
6.00	-2.66
7.00	-3.17
8.00	-4.48
9.00	-6.16
10.00	-7.37
11.00	-8.13
12.00	-9.35
13.00	-11.70
14.00	-15.22

>  <Balaba_index>
1.39

>  <Harary_index>
214.97

>  <hyper_Wiener_index>
31896

>  <Platt_index>
144

>  <Randic_index>
20.84

>  <Szeged_index>
11030

>  <Wiener_index>
6544

>  <Wiener_polarity>
85

>  <vdwaals_surface_area>
780.00

>  <Accessible_Surface_Area>
688.81

>  <ASA_positive>
505.32

>  <ASA_negative>
183.48

>  <ASA_hydrophobic>
307.05

>  <ASA_polar>
381.76

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.97
6.00	0.78
7.00	0.05
8.00	-0.92
9.00	-1.81
10.00	-2.53
11.00	-3.12
12.00	-4.18
13.00	-5.99
14.00	-7.71

>  <isoelectric_point>
7.06

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.02
6.00	32.21
7.00	32.91
8.00	33.71
9.00	33.98
10.00	34.15
11.00	34.73
12.00	35.72
13.00	37.29
14.00	38.95

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.98
6.00	11.79
7.00	11.09
8.00	10.29
9.00	10.02
10.00	9.85
11.00	9.27
12.00	8.28
13.00	6.71
14.00	5.05

>  <refractivity>
150.38

>  <resonant_structures>
200

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
75

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
140.50

>  <maximal_proj_radius>
8.68

>  <minimal_proj_area>
81.23

>  <minimal_proj_radius>
6.67

$$$$
167642
  Mrv0541 05091614192D          

 43 46  0  0  1  0            999 V2000
    5.2223    2.5784    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5034   -2.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457   -2.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7534    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0745   -2.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7938   -2.0123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -1.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3649   -1.9958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8033   -1.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3744   -1.1709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5225   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
 25  4  1  6  0  0  0
  4 30  1  0  0  0  0
 26  5  1  6  0  0  0
  5 29  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  6  0  0  0
 20  9  1  1  0  0  0
 21 10  1  1  0  0  0
 22 11  1  1  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  2  0  0  0  0
 15 37  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 35  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  2  0  0  0  0
 31 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  2   1  -1  14   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000074

>  <SMILES>
[Cl-].OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7.17-24.26-29.32-37H.8-9H2.(H-.30.31);1H/t17-.18-.19-.20-.21+.22+.23-.24-.26-.27-;/m1./s1

>  <INCHI_KEY>
InChIKey=DIRROHKULXIUCB-DHJOXOLYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.109655134018666

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
630.135148029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H31ClO15

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium chloride

>  <ALOGPS_LOGP>
-0.10

>  <JCHEM_LOGP>
-1.9919000000000002

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
630.979

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.369900666728402

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.6600037875215214

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999996

>  <JCHEM_REFRACTIVITY>
146.42099999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium chloride

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1??-chromen-1-ylium chloride

>  <mass>
630.98

>  <empirical_formula>
C27H31ClO15

>  <atomic_composition_%w>
C (51.39%) - H (4.95%) - Cl (5.62%) - O (38.03%)

>  <formal_charge>
0

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-1.99

>  <topological_PSA>
252.36

>  <molecular_polarizability>
57.09

>  <molecular_polarizability_avg>
57.11

>  <rotatable_bonds>
7

>  <SMILES_format>
[Cl-].OC[C@H]1O[C@@H](OC2=CC(=[OH+])C=C3OC(=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.99
1.00	-1.99
2.00	-1.99
3.00	-1.99
4.00	-1.99
5.00	-2.00
6.00	-2.08
7.00	-2.51
8.00	-3.48
9.00	-4.86
10.00	-6.11
11.00	-6.93
12.00	-7.56
13.00	-9.25
14.00	-12.54

>  <Balaba_index>
?

>  <Harary_index>
?

>  <hyper_Wiener_index>
?

>  <Platt_index>
136

>  <Randic_index>
20.01

>  <Szeged_index>
9864

>  <Wiener_index>
?

>  <Wiener_polarity>
?

>  <vdwaals_surface_area>
757.30

>  <Accessible_Surface_Area>
670.21

>  <ASA_positive>
496.24

>  <ASA_negative>
173.97

>  <ASA_hydrophobic>
360.17

>  <ASA_polar>
310.05

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.27
8.00	-0.26
9.00	-0.81
10.00	-1.00
11.00	-1.20
12.00	-2.19
13.00	-3.99
14.00	-5.71

>  <isoelectric_point>
7.51

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.02
6.00	28.18
7.00	28.72
8.00	29.26
9.00	29.81
10.00	29.99
11.00	30.12
12.00	30.85
13.00	32.54
14.00	34.02

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.98
6.00	9.82
7.00	9.28
8.00	8.74
9.00	8.19
10.00	8.01
11.00	7.88
12.00	7.15
13.00	5.46
14.00	3.98

>  <refractivity>
146.42

>  <resonant_structures>
133

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

$$$$
PE000075
  Mrv0541 05091614212D          

 51 55  0  0  0  0            999 V2000
    0.7766    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    3.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668    5.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    4.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    3.8918    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2247    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7531    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -2.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -5.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965   -6.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820   -4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -0.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0386   -1.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -0.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    0.9480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6097    1.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6536    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9392    3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -0.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083   -0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  1  6  0  0  0
 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 14 46  1  0  0  0  0
 30 47  1  0  0  0  0
 21 48  1  6  0  0  0
 35 49  1  1  0  0  0
 37 50  1  6  0  0  0
 39 51  1  1  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000075

>  <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12.25.28-30.32.39-41H.13H2.1-2H3.(H4-.33.34.35.36.37.38)/p+1/t25-.28-.29+.30-.32?/m1/s1

>  <INCHI_KEY>
InChIKey=LIEHUFTYLLDHTI-FCOFYTSKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
63.93388072721968

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
655.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C32H31O15

>  <JCHEM_IUPAC>
3-{[(3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
3.31

>  <JCHEM_LOGP>
3.2952999999999983

>  <ALOGPS_LOGS>
-4.09

>  <JCHEM_MASS>
655.5795

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.414881718998316

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.382279734884168

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.64911035489539

>  <JCHEM_POLAR_SURFACE_AREA>
238.19999999999996

>  <JCHEM_REFRACTIVITY>
170.73250000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
5.61e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-1??-chromen-1-ylium

>  <mass>
655.58

>  <empirical_formula>
C32H31O15

>  <atomic_composition_%w>
C (58.63%) - H (4.77%) - O (36.61%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
282.48

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
3.30

>  <topological_PSA>
238.20

>  <molecular_polarizability>
64.78

>  <molecular_polarizability_avg>
63.93

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(COC(=O)C=CC2=CC(O)=C(O)C=C2)OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.29
5.00	3.28
6.00	3.14
7.00	2.46
8.00	0.79
9.00	-1.76
10.00	-4.30
11.00	-6.05
12.00	-7.13
13.00	-8.59
14.00	-11.11

>  <Balaba_index>
1.17

>  <Harary_index>
225.76

>  <hyper_Wiener_index>
52160

>  <Platt_index>
172

>  <Randic_index>
23.76

>  <Szeged_index>
13588

>  <Wiener_index>
8806

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
838.60

>  <Accessible_Surface_Area>
902.32

>  <ASA_positive>
657.56

>  <ASA_negative>
244.76

>  <ASA_hydrophobic>
562.97

>  <ASA_polar>
339.34

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.28
8.00	-1.41
9.00	-2.28
10.00	-2.87
11.00	-3.15
12.00	-3.99
13.00	-5.26
14.00	-6.06

>  <isoelectric_point>
6.73

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.04
6.00	26.31
7.00	27.13
8.00	28.34
9.00	29.28
10.00	29.86
11.00	30.07
12.00	30.62
13.00	31.98
14.00	32.97

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.69
7.00	6.87
8.00	5.66
9.00	4.72
10.00	4.14
11.00	3.93
12.00	3.38
13.00	2.02
14.00	1.03

>  <refractivity>
170.73

>  <resonant_structures>
200

>  <number_of_bonds>
82

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
23

>  <chain_bonds>
22

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
78

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;1;0;0;1;0;1;1;2;2;1;1;0;1;1;1;0;0;0;0;0;0;1;1;1;1;0;1;1;1;0;1;0;1;0;1;0;1;1;0;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
151.81

>  <maximal_proj_radius>
9.94

>  <minimal_proj_area>
87.74

>  <minimal_proj_radius>
6.40

$$$$
PE000076
  Mrv0541 05091614222D          

 42 45  0  0  0  0            999 V2000
   -0.7149    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -1.4436    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.2686    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  CHG  2  11   1  42  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000076

>  <SMILES>
OC1C(O)C(COC(=O)C(=O)OC(=O)C([O-])=O)OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H20O17/c26-9-4-12(28)10-6-15(20(39-14(10)5-9)8-1-2-11(27)13(29)3-8)40-25-19(32)18(31)17(30)16(41-25)7-38-23(36)24(37)42-22(35)21(33)34/h1-6.16-19.25.30-32H.7H2.(H4-.26.27.28.29.33.34.36.37)

>  <INCHI_KEY>
InChIKey=NVVPFBWPZCYUJK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.17658204377279

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
592.070049214

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H20O17

>  <JCHEM_IUPAC>
3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.22

>  <JCHEM_LOGP>
2.5531999999999986

>  <ALOGPS_LOGS>
-3.40

>  <JCHEM_MASS>
592.4161

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388335780782496

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.5789343248527037

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491123143749444

>  <JCHEM_POLAR_SURFACE_AREA>
283.01

>  <JCHEM_REFRACTIVITY>
149.27419999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
2.59e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-({6-[({2-[(carboxylatocarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3.4.5-trihydroxyoxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
592.42

>  <empirical_formula>
C25H20O17

>  <atomic_composition_%w>
C (50.69%) - H (3.4%) - O (45.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
350.35

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
7

>  <logP>
2.55

>  <topological_PSA>
283.01

>  <molecular_polarizability>
53.09

>  <molecular_polarizability_avg>
52.23

>  <rotatable_bonds>
10

>  <SMILES_format>
OC1C(O)C(COC(=O)C(=O)OC(=O)C([O-])=O)OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)C1O

>  <logD>
0.00	2.54
1.00	2.45
2.00	1.99
3.00	1.12
4.00	0.15
5.00	-0.70
6.00	-1.21
7.00	-1.94
8.00	-3.54
9.00	-5.86
10.00	-7.79
11.00	-8.80
12.00	-9.60
13.00	-11.29
14.00	-13.73

>  <Balaba_index>
1.44

>  <Harary_index>
192.87

>  <hyper_Wiener_index>
34061

>  <Platt_index>
132

>  <Randic_index>
19.76

>  <Szeged_index>
9652

>  <Wiener_index>
6358

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
695.14

>  <Accessible_Surface_Area>
681.21

>  <ASA_positive>
375.08

>  <ASA_negative>
306.13

>  <ASA_hydrophobic>
267.52

>  <ASA_polar>
413.69

>  <charge_distribution>
0.00	0.97
1.00	0.79
2.00	0.27
3.00	0.04
4.00	-0.00
5.00	-0.05
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.03
11.00	-3.33
12.00	-4.25
13.00	-5.32
14.00	-6.07

>  <isoelectric_point>
3.96

>  <H_bonds_acceptors_multiplicity>
29

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.03
1.00	28.21
2.00	28.73
3.00	28.96
4.00	29.00
5.00	29.04
6.00	29.31
7.00	30.10
8.00	31.21
9.00	31.88
10.00	32.02
11.00	32.25
12.00	33.13
13.00	34.23
14.00	35.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.97
1.00	7.79
2.00	7.27
3.00	7.04
4.00	7.00
5.00	6.96
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.87
13.00	1.77
14.00	0.99

>  <refractivity>
149.27

>  <resonant_structures>
185

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
62

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
130.31

>  <maximal_proj_radius>
7.60

>  <minimal_proj_area>
79.59

>  <minimal_proj_radius>
7.30

$$$$
PE000077
  Mrv0541 05091614242D          

 53 57  0  0  0  0            999 V2000
   -5.5693    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.2225    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9981    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    2.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -2.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -1.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6556   -2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3960   -3.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0813   -2.7100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0261   -1.8869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2857   -1.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -3.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4512   -3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -4.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2469   -5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9874   -5.5433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6726   -5.0839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6174   -4.2607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8770   -3.8970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027   -3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -4.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425   -6.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -5.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -3.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -3.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -1.2181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -4.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445   -6.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -5.9579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -3.4357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 20  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 28  1  0  0  0  0
 12 19  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
 32 41  1  6  0  0  0
 23 42  1  1  0  0  0
 21 43  1  0  0  0  0
 22 44  1  1  0  0  0
 23 45  1  6  0  0  0
 24 46  1  1  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 31 49  1  6  0  0  0
 32 50  1  1  0  0  0
 33 51  1  6  0  0  0
 34 52  1  1  0  0  0
 35 53  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000077

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6.17-23.25-29.34-38H.7-8H2.(H3-.30.31.32.33)/p+1/t17-.18-.19-.20-.21+.22-.23-.25+.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=YXBNLEZVGITYGW-SQLAXTICSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.921052227930325

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
611.161209944

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O16

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-3.5-dihydroxy-6-(hydroxymethyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.06

>  <JCHEM_LOGP>
-1.7297000000000002

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
611.5254

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.45795600870925

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.38832910835931

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6552632927077093

>  <JCHEM_POLAR_SURFACE_AREA>
272.59

>  <JCHEM_REFRACTIVITY>
148.67080000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.84e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-3.5-dihydroxy-6-(hydroxymethyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-3.5-dihydroxy-6-(hydroxymethyl)-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
611.53

>  <empirical_formula>
C27H31O16

>  <atomic_composition_%w>
C (53.03%) - H (5.11%) - O (41.86%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
295.31

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
-1.73

>  <topological_PSA>
272.59

>  <molecular_polarizability>
57.76

>  <molecular_polarizability_avg>
57.95

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.73
1.00	-1.73
2.00	-1.73
3.00	-1.73
4.00	-1.73
5.00	-1.75
6.00	-1.88
7.00	-2.55
8.00	-4.14
9.00	-6.47
10.00	-8.40
11.00	-9.42
12.00	-10.37
13.00	-12.67
14.00	-16.26

>  <Balaba_index>
1.21

>  <Harary_index>
207.09

>  <hyper_Wiener_index>
30969

>  <Platt_index>
200

>  <Randic_index>
23.88

>  <Szeged_index>
10378

>  <Wiener_index>
6262

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
766.61

>  <Accessible_Surface_Area>
708.17

>  <ASA_positive>
538.11

>  <ASA_negative>
170.06

>  <ASA_hydrophobic>
363.22

>  <ASA_polar>
344.95

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.43
9.00	-2.52
10.00	-2.96
11.00	-3.18
12.00	-4.15
13.00	-5.91
14.00	-7.44

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.31
7.00	31.10
8.00	32.21
9.00	32.88
10.00	33.02
11.00	33.29
12.00	34.44
13.00	36.14
14.00	37.39

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.69
7.00	9.90
8.00	8.79
9.00	8.12
10.00	7.98
11.00	7.71
12.00	6.56
13.00	4.86
14.00	3.61

>  <refractivity>
148.67

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
134.24

>  <maximal_proj_radius>
9.54

>  <minimal_proj_area>
77.64

>  <minimal_proj_radius>
6.53

$$$$
PE000078
  Mrv0541 05091614252D          

 38 41  0  0  0  0            999 V2000
   -2.1437    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -2.2688    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    4.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000078

>  <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(O)=O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-8-17-20(33)23(38-19(32)7-18(30)31)21(34)24(37-17)36-16-6-11-13(28)4-10(26)5-15(11)35-22(16)9-1-2-12(27)14(29)3-9/h1-6.17.20-21.23-25.33-34H.7-8H2.(H4-.26.27.28.29.30.31)/p+1

>  <INCHI_KEY>
InChIKey=AWPCCUSBXWEBBS-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.110014960427954

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
535.108780444

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C24H23O14

>  <JCHEM_IUPAC>
3-({4-[(2-carboxyacetyl)oxy]-3.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.66

>  <JCHEM_LOGP>
0.6754999999999987

>  <ALOGPS_LOGS>
-3.06

>  <JCHEM_MASS>
535.431

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388697761646534

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.355111887378936

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811117507046605

>  <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

>  <JCHEM_REFRACTIVITY>
131.75310000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
5.00e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(2-carboxyacetyl)oxy]-3.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-({4-[(2-carboxyacetyl)oxy]-3.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
535.43

>  <empirical_formula>
C24H23O14

>  <atomic_composition_%w>
C (53.84%) - H (4.33%) - O (41.83%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
169.82

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.68

>  <topological_PSA>
236.81

>  <molecular_polarizability>
50.33

>  <molecular_polarizability_avg>
50.14

>  <rotatable_bonds>
8

>  <SMILES_format>
OCC1OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(OC(=O)CC(O)=O)C1O

>  <logD>
0.00	0.68
1.00	0.67
2.00	0.66
3.00	0.52
4.00	-0.06
5.00	-0.99
6.00	-2.08
7.00	-3.50
8.00	-5.38
9.00	-7.74
10.00	-9.67
11.00	-10.67
12.00	-11.47
13.00	-13.14
14.00	-15.60

>  <Balaba_index>
1.50

>  <Harary_index>
171.52

>  <hyper_Wiener_index>
20620

>  <Platt_index>
120

>  <Randic_index>
17.98

>  <Szeged_index>
7293

>  <Wiener_index>
4503

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
664.32

>  <Accessible_Surface_Area>
673.56

>  <ASA_positive>
457.01

>  <ASA_negative>
216.55

>  <ASA_hydrophobic>
304.97

>  <ASA_polar>
368.59

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.96
3.00	0.69
4.00	0.18
5.00	-0.02
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.03
11.00	-3.32
12.00	-4.21
13.00	-5.28
14.00	-6.04

>  <isoelectric_point>
4.84

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.04
3.00	24.31
4.00	24.82
5.00	25.02
6.00	25.31
7.00	26.10
8.00	27.21
9.00	27.88
10.00	28.02
11.00	28.25
12.00	29.11
13.00	30.23
14.00	31.03

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.96
3.00	7.69
4.00	7.18
5.00	6.98
6.00	6.69
7.00	5.90
8.00	4.79
9.00	4.12
10.00	3.98
11.00	3.75
12.00	2.89
13.00	1.77
14.00	0.97

>  <refractivity>
131.75

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;0;0;1;1;1;1;1;1;0;0;1;1;1;0;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
119.36

>  <maximal_proj_radius>
9.41

>  <minimal_proj_area>
78.19

>  <minimal_proj_radius>
7.01

$$$$
PE000079
  Mrv0541 05091614272D          

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   -1.1704    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    2.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3138    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1164    3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9730    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6875   -1.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2586   -1.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2586   -0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9730   -2.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -2.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -4.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -5.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -4.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -2.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 13  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  6  0  0  0
 25 26  1  0  0  0  0
 25 32  1  1  0  0  0
 26 27  1  0  0  0  0
 26 31  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 23 40  1  6  0  0  0
 24 41  1  1  0  0  0
 25 42  1  6  0  0  0
 26 43  1  1  0  0  0
 27 44  1  6  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000079

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7.18.21-23.25.32-34H.8-9H2.1H3.(H3-.26.27.28.29.30)/p+1/t18-.21-.22+.23-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=CKJPGRXYFVEMFF-WVXUANQFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.32155910882825

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
549.124430508

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H25O14

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
0.7072

>  <ALOGPS_LOGS>
-3.21

>  <JCHEM_MASS>
549.4576

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.395844916901775

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2947376378224624

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

>  <JCHEM_POLAR_SURFACE_AREA>
225.80999999999997

>  <JCHEM_REFRACTIVITY>
136.2354

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.58e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
549.46

>  <empirical_formula>
C25H25O14

>  <atomic_composition_%w>
C (54.65%) - H (4.59%) - O (40.77%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
163.34

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
0.71

>  <topological_PSA>
225.81

>  <molecular_polarizability>
52.22

>  <molecular_polarizability_avg>
52.32

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.71
1.00	0.71
2.00	0.69
3.00	0.53
4.00	-0.08
5.00	-1.02
6.00	-2.10
7.00	-3.47
8.00	-5.18
9.00	-7.35
10.00	-9.28
11.00	-10.39
12.00	-10.90
13.00	-11.77
14.00	-13.41

>  <Balaba_index>
1.42

>  <Harary_index>
175.60

>  <hyper_Wiener_index>
24273

>  <Platt_index>
152

>  <Randic_index>
20.19

>  <Szeged_index>
7966

>  <Wiener_index>
5000

>  <Wiener_polarity>
68

>  <vdwaals_surface_area>
699.22

>  <Accessible_Surface_Area>
734.95

>  <ASA_positive>
515.48

>  <ASA_negative>
219.47

>  <ASA_hydrophobic>
396.93

>  <ASA_polar>
338.01

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.95
3.00	0.66
4.00	0.16
5.00	-0.02
6.00	-0.33
7.00	-1.16
8.00	-2.08
9.00	-2.77
10.00	-2.98
11.00	-3.07
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
4.82

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.05
3.00	24.34
4.00	24.84
5.00	25.02
6.00	25.30
7.00	26.04
8.00	26.98
9.00	27.76
10.00	27.98
11.00	28.06
12.00	28.42
13.00	29.27
14.00	30.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.95
3.00	6.66
4.00	6.16
5.00	5.98
6.00	5.70
7.00	4.96
8.00	4.02
9.00	3.24
10.00	3.02
11.00	2.94
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
136.24

>  <resonant_structures>
200

>  <number_of_bonds>
67

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
64

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
133.41

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
77.81

>  <minimal_proj_radius>
7.37

$$$$
PE000080
  Mrv0541 05091614292D          

 59 63  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -4.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -4.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5415   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1290   -2.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3040   -2.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8915   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -5.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -5.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -5.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -4.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -4.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -4.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 38 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 36 28  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 35 40  1  6  0  0  0
 34 41  1  1  0  0  0
 41 42  1  0  0  0  0
 32 43  1  0  0  0  0
 42 45  1  0  0  0  0
 48 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 23 50  1  6  0  0  0
 24 51  1  1  0  0  0
 25 52  1  6  0  0  0
 26 53  1  1  0  0  0
 27 54  1  6  0  0  0
 34 55  1  6  0  0  0
 35 56  1  1  0  0  0
 36 57  1  6  0  0  0
 37 58  1  1  0  0  0
 38 59  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000080

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6.18-19.22-26.28-31.39-43H.7-9H2.(H4-.32.33.34.35.36.37)/p+1/t18-.19-.22-.23-.24+.25-.26-.28+.29+.30-/m1/s1

>  <INCHI_KEY>
InChIKey=RLENKWQMUNAYFI-OMGJKZNISA-O

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
65.1875484756041

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
697.161603874

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C30H33O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.83

>  <JCHEM_LOGP>
-1.4411999999999994

>  <ALOGPS_LOGS>
-2.75

>  <JCHEM_MASS>
697.5716

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388606944420364

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.232713206752682

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634540093

>  <JCHEM_POLAR_SURFACE_AREA>
315.96

>  <JCHEM_REFRACTIVITY>
164.16640000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
697.57

>  <empirical_formula>
C30H33O19

>  <atomic_composition_%w>
C (51.65%) - H (4.77%) - O (43.58%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
265.44

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
11

>  <logP>
-1.44

>  <topological_PSA>
315.96

>  <molecular_polarizability>
64.11

>  <molecular_polarizability_avg>
64.87

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.44
1.00	-1.44
2.00	-1.47
3.00	-1.64
4.00	-2.28
5.00	-3.23
6.00	-4.31
7.00	-5.68
8.00	-7.50
9.00	-9.86
10.00	-11.79
11.00	-12.81
12.00	-13.72
13.00	-15.82
14.00	-18.73

>  <Balaba_index>
1.26

>  <Harary_index>
246.65

>  <hyper_Wiener_index>
46782

>  <Platt_index>
216

>  <Randic_index>
26.63

>  <Szeged_index>
14020

>  <Wiener_index>
8902

>  <Wiener_polarity>
89

>  <vdwaals_surface_area>
867.71

>  <Accessible_Surface_Area>
765.25

>  <ASA_positive>
526.84

>  <ASA_negative>
238.41

>  <ASA_hydrophobic>
365.21

>  <ASA_polar>
400.04

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.94
3.00	0.63
4.00	0.14
5.00	-0.03
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.04
11.00	-3.45
12.00	-4.78
13.00	-6.70
14.00	-8.17

>  <isoelectric_point>
4.78

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.01
2.00	34.06
3.00	34.37
4.00	34.86
5.00	35.02
6.00	35.31
7.00	36.10
8.00	37.21
9.00	37.88
10.00	38.02
11.00	38.28
12.00	39.37
13.00	40.73
14.00	41.51

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	10.99
2.00	10.94
3.00	10.63
4.00	10.14
5.00	9.98
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.72
12.00	5.63
13.00	4.27
14.00	3.49

>  <refractivity>
164.17

>  <resonant_structures>
200

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
36

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
82

>  <aliphatic_atoms>
33

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
153.40

>  <maximal_proj_radius>
9.01

>  <minimal_proj_area>
89.89

>  <minimal_proj_radius>
7.16

$$$$
PE000081
  Mrv0541 05091614312D          

 65 69  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -4.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -4.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5415   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1290   -2.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3040   -2.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8915   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -5.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -5.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8415   -6.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -7.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790   -5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -6.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -5.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -4.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -4.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -4.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 39 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 37 28  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 48 33  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 51  1  0  0  0  0
 54 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 23 56  1  6  0  0  0
 24 57  1  1  0  0  0
 25 58  1  6  0  0  0
 26 59  1  1  0  0  0
 27 60  1  6  0  0  0
 35 61  1  6  0  0  0
 36 62  1  1  0  0  0
 37 63  1  6  0  0  0
 38 64  1  1  0  0  0
 39 65  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000081

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H34O22/c34-12-4-15(36)13-6-18(30(51-17(13)5-12)11-1-2-14(35)16(37)3-11)52-33-29(48)31(26(45)20(54-33)10-50-24(43)8-22(40)41)55-32-28(47)27(46)25(44)19(53-32)9-49-23(42)7-21(38)39/h1-6.19-20.25-29.31-33.44-48H.7-10H2.(H5-.34.35.36.37.38.39.40.41)/p+1/t19-.20-.25-.26-.27+.28-.29-.31+.32+.33-/m1/s1

>  <INCHI_KEY>
InChIKey=CZWPTLXHQVGOCX-ANCFEZFISA-O

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.28115593824658

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
783.161997804

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C33H35O22

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.40

>  <JCHEM_LOGP>
-1.152700000000001

>  <ALOGPS_LOGS>
-2.91

>  <JCHEM_MASS>
783.6178

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.655064402353177

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0267115679651853

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.947695408816977

>  <JCHEM_POLAR_SURFACE_AREA>
359.3299999999999

>  <JCHEM_REFRACTIVITY>
179.66200000000012

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
1.01e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-4-{[(2S.3R.4S.5S.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.4.5-trihydroxyoxan-2-yl]oxy}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
783.62

>  <empirical_formula>
C33H35O22

>  <atomic_composition_%w>
C (50.58%) - H (4.5%) - O (44.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
242.20

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
11

>  <logP>
-1.15

>  <topological_PSA>
359.33

>  <molecular_polarizability>
70.47

>  <molecular_polarizability_avg>
70.88

>  <rotatable_bonds>
15

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.15
1.00	-1.16
2.00	-1.19
3.00	-1.48
4.00	-2.65
5.00	-4.50
6.00	-6.54
7.00	-8.70
8.00	-10.84
9.00	-13.23
10.00	-15.14
11.00	-16.12
12.00	-17.00
13.00	-19.01
14.00	-21.60

>  <Balaba_index>
1.26

>  <Harary_index>
286.01

>  <hyper_Wiener_index>
73969

>  <Platt_index>
232

>  <Randic_index>
29.38

>  <Szeged_index>
19054

>  <Wiener_index>
12562

>  <Wiener_polarity>
96

>  <vdwaals_surface_area>
969.12

>  <Accessible_Surface_Area>
794.81

>  <ASA_positive>
527.02

>  <ASA_negative>
267.79

>  <ASA_hydrophobic>
357.97

>  <ASA_polar>
436.84

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.89
3.00	0.33
4.00	-0.60
5.00	-0.99
6.00	-1.35
7.00	-2.25
8.00	-3.33
9.00	-3.90
10.00	-4.04
11.00	-4.44
12.00	-5.77
13.00	-7.66
14.00	-8.96

>  <isoelectric_point>
3.34

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.01
2.00	38.09
3.00	38.63
4.00	39.64
5.00	40.00
6.00	40.30
7.00	41.09
8.00	42.21
9.00	42.88
10.00	43.02
11.00	43.28
12.00	44.31
13.00	45.59
14.00	45.95

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	10.99
2.00	10.91
3.00	10.37
4.00	9.36
5.00	9.00
6.00	8.70
7.00	7.91
8.00	6.79
9.00	6.12
10.00	5.98
11.00	5.72
12.00	4.69
13.00	3.41
14.00	3.05

>  <refractivity>
179.66

>  <resonant_structures>
200

>  <number_of_bonds>
94

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
30

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
90

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
27

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
153.86

>  <maximal_proj_radius>
8.96

>  <minimal_proj_area>
101.07

>  <minimal_proj_radius>
7.39

$$$$
PE000082
  Mrv0541 05091614322D          

 40 43  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -3.2986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0500   -3.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0896   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -3.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -3.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -3.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653   -4.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -5.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -5.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351   -5.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721   -3.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -1.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 23 37  1  6  0  0  0
 24 38  1  1  0  0  0
 25 39  1  6  0  0  0
 26 40  1  1  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000082

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H20O13/c24-10-4-13(26)11-6-16(22(34-15(11)5-10)9-1-2-12(25)14(27)3-9)35-23-21(32)20(31)17(36-23)8-33-19(30)7-18(28)29/h1-6.17.20-21.23.31-32H.7-8H2.(H4-.24.25.26.27.28.29)/p+1/t17-.20-.21+.23+/m1/s1

>  <INCHI_KEY>
InChIKey=VXFDROQYRNLBSO-CPDIYIAASA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.38614717987525

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
505.098215758

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C23H21O13

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.04

>  <JCHEM_LOGP>
1.347999999999999

>  <ALOGPS_LOGS>
-3.42

>  <JCHEM_MASS>
505.405

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388659898458852

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3078075523181907

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6803113658936963

>  <JCHEM_POLAR_SURFACE_AREA>
216.57999999999996

>  <JCHEM_REFRACTIVITY>
125.79059999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.07e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3S.4S.5R)-5-{[(2-carboxyacetyl)oxy]methyl}-3.4-dihydroxyoxolan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
505.40

>  <empirical_formula>
C23H21O13

>  <atomic_composition_%w>
C (54.66%) - H (4.19%) - O (41.15%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
135.92

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
1.35

>  <topological_PSA>
216.58

>  <molecular_polarizability>
47.83

>  <molecular_polarizability_avg>
47.39

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(O)=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.35
1.00	1.35
2.00	1.33
3.00	1.17
4.00	0.57
5.00	-0.37
6.00	-1.46
7.00	-2.85
8.00	-4.71
9.00	-7.07
10.00	-9.00
11.00	-10.00
12.00	-10.78
13.00	-12.30
14.00	-14.32

>  <Balaba_index>
1.29

>  <Harary_index>
155.27

>  <hyper_Wiener_index>
19974

>  <Platt_index>
138

>  <Randic_index>
18.40

>  <Szeged_index>
6235

>  <Wiener_index>
4148

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
626.74

>  <Accessible_Surface_Area>
703.02

>  <ASA_positive>
471.47

>  <ASA_negative>
231.55

>  <ASA_hydrophobic>
326.80

>  <ASA_polar>
376.22

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	0.95
3.00	0.67
4.00	0.16
5.00	-0.03
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.89
10.00	-3.03
11.00	-3.31
12.00	-4.14
13.00	-4.95
14.00	-5.59

>  <isoelectric_point>
4.82

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.05
3.00	22.33
4.00	22.84
5.00	23.02
6.00	23.31
7.00	24.10
8.00	25.21
9.00	25.88
10.00	26.02
11.00	26.24
12.00	27.06
13.00	27.91
14.00	28.54

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.95
3.00	6.67
4.00	6.16
5.00	5.98
6.00	5.69
7.00	4.90
8.00	3.79
9.00	3.12
10.00	2.98
11.00	2.76
12.00	1.94
13.00	1.09
14.00	0.46

>  <refractivity>
125.79

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
57

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
109.87

>  <maximal_proj_radius>
7.15

>  <minimal_proj_area>
86.90

>  <minimal_proj_radius>
7.16

$$$$
5316496
  Mrv0541 05091614332D          

 44 48  0  0  1  0            999 V2000
    6.3799   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.3967    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.9659   -0.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8075   -1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    1.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 24  3  1  6  0  0  0
  3 28  1  0  0  0  0
 19  4  1  6  0  0  0
 20  5  1  1  0  0  0
 27  6  1  1  0  0  0
  6 30  1  0  0  0  0
 21  7  1  1  0  0  0
 22  8  1  6  0  0  0
 23  9  1  6  0  0  0
 25 10  1  1  0  0  0
 11 29  1  0  0  0  0
 12 31  2  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  1  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 43  1  0  0  0  0
 39 42  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000083

>  <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-7-17-20(35)22(37)24(39)27(44-17)42-15-5-10-11(30)3-9(29)4-14(10)41-25(15)8-1-12(31)18(33)13(32)2-8/h1-5.16-17.19-24.26-28.34-39H.6-7H2.(H4-.29.30.31.32.33)/p+1/t16-.17-.19-.20-.21+.22+.23-.24-.26-.27-/m1/s1

>  <INCHI_KEY>
InChIKey=WIIMVXRNTVGXEQ-LCENJUANSA-O

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.195731417838644

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
627.156124566

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O17

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.05

>  <JCHEM_LOGP>
-2.014100000000001

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
627.5248

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.2935299560002225

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609429996295

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678957597563974

>  <JCHEM_POLAR_SURFACE_AREA>
292.82

>  <JCHEM_REFRACTIVITY>
150.65169999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.76e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
627.52

>  <empirical_formula>
C27H31O17

>  <atomic_composition_%w>
C (51.68%) - H (4.98%) - O (43.34%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
335.92

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
12

>  <logP>
-2.01

>  <topological_PSA>
292.82

>  <molecular_polarizability>
58.43

>  <molecular_polarizability_avg>
59.03

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.01
1.00	-2.01
2.00	-2.01
3.00	-2.01
4.00	-2.02
5.00	-2.03
6.00	-2.18
7.00	-2.90
8.00	-4.71
9.00	-7.16
10.00	-9.04
11.00	-10.11
12.00	-11.35
13.00	-13.60
14.00	-16.80

>  <Balaba_index>
1.30

>  <Harary_index>
210.99

>  <hyper_Wiener_index>
36580

>  <Platt_index>
144

>  <Randic_index>
20.80

>  <Szeged_index>
11283

>  <Wiener_index>
6940

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
775.48

>  <Accessible_Surface_Area>
725.74

>  <ASA_positive>
536.13

>  <ASA_negative>
189.61

>  <ASA_hydrophobic>
335.37

>  <ASA_polar>
390.37

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.94
6.00	0.51
7.00	-0.71
8.00	-1.87
9.00	-2.70
10.00	-3.00
11.00	-3.31
12.00	-4.64
13.00	-6.73
14.00	-8.43

>  <isoelectric_point>
6.46

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.33
7.00	33.23
8.00	34.44
9.00	34.94
10.00	35.15
11.00	35.72
12.00	36.66
13.00	38.14
14.00	39.38

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.67
7.00	10.77
8.00	9.56
9.00	9.06
10.00	8.85
11.00	8.28
12.00	7.34
13.00	5.86
14.00	4.62

>  <refractivity>
150.65

>  <resonant_structures>
200

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
75

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
128.86

>  <maximal_proj_radius>
7.86

>  <minimal_proj_area>
92.60

>  <minimal_proj_radius>
8.04

$$$$
PE000084
  Mrv0541 05091614352D          

 59 63  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -4.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -4.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5415   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1290   -2.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3040   -2.9645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8915   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -5.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -5.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349   -5.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -4.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -2.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302   -4.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -4.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 39 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 37 28  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 36 41  1  6  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 48 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 23 50  1  6  0  0  0
 24 51  1  1  0  0  0
 25 52  1  6  0  0  0
 26 53  1  1  0  0  0
 27 54  1  6  0  0  0
 35 55  1  6  0  0  0
 36 56  1  1  0  0  0
 37 57  1  6  0  0  0
 38 58  1  1  0  0  0
 39 59  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000084

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H32O19/c31-8-18-22(39)24(41)25(42)29(47-18)49-28-23(40)19(9-44-21(38)7-20(36)37)48-30(26(28)43)46-17-6-12-14(34)4-11(32)5-16(12)45-27(17)10-1-2-13(33)15(35)3-10/h1-6.18-19.22-26.28-31.39-43H.7-9H2.(H4-.32.33.34.35.36.37)/p+1/t18-.19-.22-.23-.24+.25-.26-.28+.29+.30-/m1/s1

>  <INCHI_KEY>
InChIKey=RLENKWQMUNAYFI-OMGJKZNISA-O

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
65.18754847560407

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
697.161603874

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C30H33O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.83

>  <JCHEM_LOGP>
-1.4411999999999994

>  <ALOGPS_LOGS>
-2.75

>  <JCHEM_MASS>
697.5716

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.388606944420364

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.232713206752682

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678621634540093

>  <JCHEM_POLAR_SURFACE_AREA>
315.96

>  <JCHEM_REFRACTIVITY>
164.16640000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
697.57

>  <empirical_formula>
C30H33O19

>  <atomic_composition_%w>
C (51.65%) - H (4.77%) - O (43.58%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
265.44

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
11

>  <logP>
-1.44

>  <topological_PSA>
315.96

>  <molecular_polarizability>
64.11

>  <molecular_polarizability_avg>
64.87

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.44
1.00	-1.44
2.00	-1.47
3.00	-1.64
4.00	-2.28
5.00	-3.23
6.00	-4.31
7.00	-5.68
8.00	-7.50
9.00	-9.86
10.00	-11.79
11.00	-12.81
12.00	-13.72
13.00	-15.82
14.00	-18.73

>  <Balaba_index>
1.26

>  <Harary_index>
246.65

>  <hyper_Wiener_index>
46782

>  <Platt_index>
216

>  <Randic_index>
26.63

>  <Szeged_index>
14020

>  <Wiener_index>
8902

>  <Wiener_polarity>
89

>  <vdwaals_surface_area>
867.71

>  <Accessible_Surface_Area>
765.25

>  <ASA_positive>
526.84

>  <ASA_negative>
238.41

>  <ASA_hydrophobic>
365.21

>  <ASA_polar>
400.04

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.94
3.00	0.63
4.00	0.14
5.00	-0.03
6.00	-0.35
7.00	-1.25
8.00	-2.33
9.00	-2.90
10.00	-3.04
11.00	-3.45
12.00	-4.78
13.00	-6.70
14.00	-8.17

>  <isoelectric_point>
4.78

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.01
2.00	34.06
3.00	34.37
4.00	34.86
5.00	35.02
6.00	35.31
7.00	36.10
8.00	37.21
9.00	37.88
10.00	38.02
11.00	38.28
12.00	39.37
13.00	40.73
14.00	41.51

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	10.99
2.00	10.94
3.00	10.63
4.00	10.14
5.00	9.98
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.72
12.00	5.63
13.00	4.27
14.00	3.49

>  <refractivity>
164.17

>  <resonant_structures>
200

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
36

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
82

>  <aliphatic_atoms>
33

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
152.53

>  <maximal_proj_radius>
9.01

>  <minimal_proj_area>
89.89

>  <minimal_proj_radius>
7.16

$$$$
PE000085
  Mrv0541 05091614372D          

 65 70  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2410   -0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -5.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -6.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -6.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -5.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -5.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  1  0  0  0
 38 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 52 28  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  0  0  0  0
 23 53  1  6  0  0  0
 24 54  1  6  0  0  0
 25 55  1  6  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
 34 58  1  6  0  0  0
 35 59  1  1  0  0  0
 36 60  1  6  0  0  0
 37 61  1  1  0  0  0
 38 62  1  6  0  0  0
 46 63  1  6  0  0  0
 47 64  1  1  0  0  0
 48 65  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000085

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c33-7-18-21(38)24(41)27(44)31(51-18)47-9-20-22(39)25(42)29(46-8-19-23(40)26(43)30(45)49-19)32(52-20)50-17-6-12-14(36)4-11(34)5-16(12)48-28(17)10-1-2-13(35)15(37)3-10/h1-6.18-27.29-33.38-45H.7-9H2.(H3-.34.35.36.37)/p+1/t18-.19?.20-.21-.22+.23+.24+.25+.26-.27-.29-.30-.31-.32-/m1/s1

>  <INCHI_KEY>
InChIKey=NAGIWHJSMHJSTH-DYOFAWRSSA-O

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
70.90514087063822

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
743.203468688

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C32H39O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.34

>  <JCHEM_LOGP>
-3.1739000000000024

>  <ALOGPS_LOGS>
-2.41

>  <JCHEM_MASS>
743.6401

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457904452825665

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388322203218643

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.683269894529266

>  <JCHEM_POLAR_SURFACE_AREA>
331.51000000000005

>  <JCHEM_REFRACTIVITY>
175.12160000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
3.05e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
743.64

>  <empirical_formula>
C32H39O20

>  <atomic_composition_%w>
C (51.68%) - H (5.29%) - O (43.03%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
380.97

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
13

>  <logP>
-3.17

>  <topological_PSA>
331.51

>  <molecular_polarizability>
69.03

>  <molecular_polarizability_avg>
70.73

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-3.17
1.00	-3.17
2.00	-3.17
3.00	-3.17
4.00	-3.18
5.00	-3.19
6.00	-3.33
7.00	-3.99
8.00	-5.59
9.00	-7.91
10.00	-9.86
11.00	-11.01
12.00	-12.41
13.00	-15.17
14.00	-19.09

>  <Balaba_index>
1.21

>  <Harary_index>
268.27

>  <hyper_Wiener_index>
58008

>  <Platt_index>
248

>  <Randic_index>
29.13

>  <Szeged_index>
16292

>  <Wiener_index>
10548

>  <Wiener_polarity>
97

>  <vdwaals_surface_area>
934.62

>  <Accessible_Surface_Area>
819.63

>  <ASA_positive>
619.41

>  <ASA_negative>
200.22

>  <ASA_hydrophobic>
419.74

>  <ASA_polar>
399.89

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.16
8.00	-1.28
9.00	-1.90
10.00	-2.14
11.00	-3.00
12.00	-4.90
13.00	-7.26
14.00	-9.50

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.04
6.00	38.31
7.00	39.10
8.00	40.21
9.00	40.88
10.00	41.06
11.00	41.57
12.00	42.97
13.00	44.61
14.00	45.73

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.90
8.00	10.79
9.00	10.12
10.00	9.94
11.00	9.43
12.00	8.03
13.00	6.39
14.00	5.27

>  <refractivity>
175.12

>  <resonant_structures>
200

>  <number_of_bonds>
96

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
91

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
33

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
161.50

>  <maximal_proj_radius>
9.24

>  <minimal_proj_area>
108.68

>  <minimal_proj_radius>
9.40

$$$$
PE000086
  Mrv0541 05091614382D          

 77 83  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2410   -0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -5.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -6.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -6.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -5.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -5.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 25 32  1  1  0  0  0
 38 31  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 52 28  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 45 52  1  0  0  0  0
 61 43  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 54 63  1  0  0  0  0
 55 64  1  0  0  0  0
 23 65  1  6  0  0  0
 24 66  1  6  0  0  0
 25 67  1  6  0  0  0
 26 68  1  1  0  0  0
 27 69  1  6  0  0  0
 34 70  1  6  0  0  0
 35 71  1  1  0  0  0
 36 72  1  6  0  0  0
 37 73  1  1  0  0  0
 38 74  1  6  0  0  0
 46 75  1  6  0  0  0
 47 76  1  1  0  0  0
 48 77  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000086

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)\C=C\C4=CC=C(O)C(O)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C41H44O23/c42-17-9-21(45)18-11-25(37(60-24(18)10-17)16-3-5-20(44)23(47)8-16)62-41-38(58-13-26-32(51)35(54)39(56)61-26)34(53)31(50)28(64-41)14-59-40-36(55)33(52)30(49)27(63-40)12-57-29(48)6-2-15-1-4-19(43)22(46)7-15/h1-11.26-28.30-36.38-41.49-56H.12-14H2.(H5-.42.43.44.45.46.47.48)/p+1/t26?.27-.28-.30-.31+.32+.33+.34+.35-.36-.38-.39-.40-.41-/m1/s1

>  <INCHI_KEY>
InChIKey=FQGVVPPCIZXSFN-SYBXGXIYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
85.77263407107955

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
905.235162746

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C41H45O23

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)-4.5-dihydroxy-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.01

>  <JCHEM_LOGP>
-0.044600000000003304

>  <ALOGPS_LOGS>
-3.26

>  <JCHEM_MASS>
905.7822

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.450924302252111

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.387666394354741

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.947350068270276

>  <JCHEM_POLAR_SURFACE_AREA>
378.04

>  <JCHEM_REFRACTIVITY>
218.65110000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
5.16e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)-4.5-dihydroxy-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)-4.5-dihydroxy-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
905.78

>  <empirical_formula>
C41H45O23

>  <atomic_composition_%w>
C (54.37%) - H (5.01%) - O (40.63%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
402.52

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
14

>  <logP>
-0.04

>  <topological_PSA>
378.04

>  <molecular_polarizability>
85.32

>  <molecular_polarizability_avg>
85.21

>  <rotatable_bonds>
14

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C=CC4=CC=C(O)C(O)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.04
1.00	-0.04
2.00	-0.04
3.00	-0.04
4.00	-0.05
5.00	-0.06
6.00	-0.20
7.00	-0.86
8.00	-2.49
9.00	-4.99
10.00	-7.58
11.00	-9.61
12.00	-11.65
13.00	-14.61
14.00	-18.04

>  <Balaba_index>
0.94

>  <Harary_index>
347.74

>  <hyper_Wiener_index>
145497

>  <Platt_index>
284

>  <Randic_index>
34.85

>  <Szeged_index>
29968

>  <Wiener_index>
20346

>  <Wiener_polarity>
115

>  <vdwaals_surface_area>
1123.30

>  <Accessible_Surface_Area>
844.52

>  <ASA_positive>
618.31

>  <ASA_negative>
226.21

>  <ASA_hydrophobic>
424.71

>  <ASA_polar>
419.81

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.14
8.00	-1.25
9.00	-2.25
10.00	-2.97
11.00	-3.94
12.00	-6.28
13.00	-9.00
14.00	-11.23

>  <isoelectric_point>
6.84

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.04
6.00	42.31
7.00	43.10
8.00	44.27
9.00	45.26
10.00	45.92
11.00	46.55
12.00	48.01
13.00	49.46
14.00	49.93

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	13.96
6.00	13.69
7.00	12.90
8.00	11.73
9.00	10.74
10.00	10.08
11.00	9.45
12.00	7.99
13.00	6.54
14.00	6.07

>  <refractivity>
218.65

>  <resonant_structures>
200

>  <number_of_bonds>
115

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
47

>  <aromatic_bonds>
23

>  <chain_bonds>
30

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
109

>  <aliphatic_atoms>
42

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
25

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
157.54

>  <maximal_proj_radius>
9.62

>  <minimal_proj_area>
121.43

>  <minimal_proj_radius>
7.68

$$$$
PE000087
  Mrv0541 05091614402D          

 41 45  0  0  0  0            999 V2000
   -2.8570    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4429    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  CHG  1  17   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000087

>  <SMILES>
OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6.15.18-22.24-27.32-36H.7-8H2.(H3-.28.29.30.31)/p+1

>  <INCHI_KEY>
InChIKey=ZPPQIOUITZSYAO-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.70718681789584

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
581.150645258

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C26H29O15

>  <JCHEM_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.33

>  <JCHEM_LOGP>
-1.0571999999999988

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
581.4995

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.457956983966169

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388326660659691

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922638145236

>  <JCHEM_POLAR_SURFACE_AREA>
252.35999999999993

>  <JCHEM_REFRACTIVITY>
142.70829999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.21e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
581.50

>  <empirical_formula>
C26H29O15

>  <atomic_composition_%w>
C (53.7%) - H (5.03%) - O (41.27%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
268.92

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-1.06

>  <topological_PSA>
252.36

>  <molecular_polarizability>
55.26

>  <molecular_polarizability_avg>
55.57

>  <rotatable_bonds>
6

>  <SMILES_format>
OCC1OC(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)C(OC2OCC(O)C(O)C2O)C(O)C1O

>  <logD>
0.00	-1.06
1.00	-1.06
2.00	-1.06
3.00	-1.06
4.00	-1.06
5.00	-1.07
6.00	-1.21
7.00	-1.87
8.00	-3.47
9.00	-5.79
10.00	-7.72
11.00	-8.73
12.00	-9.57
13.00	-11.49
14.00	-14.55

>  <Balaba_index>
1.30

>  <Harary_index>
194.72

>  <hyper_Wiener_index>
24547

>  <Platt_index>
134

>  <Randic_index>
19.48

>  <Szeged_index>
8890

>  <Wiener_index>
5346

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
729.49

>  <Accessible_Surface_Area>
700.74

>  <ASA_positive>
522.82

>  <ASA_negative>
177.92

>  <ASA_hydrophobic>
347.23

>  <ASA_polar>
353.51

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.65
7.00	-0.25
8.00	-1.33
9.00	-1.90
10.00	-2.03
11.00	-2.36
12.00	-3.45
13.00	-5.07
14.00	-6.78

>  <isoelectric_point>
6.75

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.31
7.00	29.10
8.00	30.21
9.00	30.88
10.00	31.02
11.00	31.26
12.00	32.22
13.00	33.63
14.00	34.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.69
7.00	8.90
8.00	7.79
9.00	7.12
10.00	6.98
11.00	6.74
12.00	5.78
13.00	4.37
14.00	3.09

>  <refractivity>
142.71

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
70

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;0;1;1;1;0;0;0;1;1;1;1;1;0;0;1;1;0;1;1;1;0;0;1;1;1;0;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
125.77

>  <maximal_proj_radius>
7.64

>  <minimal_proj_area>
87.53

>  <minimal_proj_radius>
7.51

$$$$
PE000088
  Mrv0541 05091614412D          

 74 80  0  0  0  0            999 V2000
   -2.2203   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    0.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.4460    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    2.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6375   -3.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -3.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3520   -2.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6375   -2.0290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -2.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -4.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -4.9164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9348   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2204   -6.1540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5059   -5.7415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5059   -4.9165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -6.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637   -4.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5735   -1.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5735   -0.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2410   -0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5071   -6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9361   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -5.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3340   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 74  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000088

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C4=CC=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10.24-33.35.37-39.45-51.53H.11-13H2.(H4-.40.41.42.43.44.52)/p+1/t24?.25-.26-.27-.28+.29+.30+.31+.32-.33-.35-.37-.38-.39-/m1/s1

>  <INCHI_KEY>
InChIKey=WHBJXPQTZNEYPW-QQEQYYRMSA-O

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
82.24384706717436

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
863.22459806

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C39H43O22

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-{[(4-hydroxyphenyl)carbonyloxy]methyl}oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.55

>  <JCHEM_LOGP>
-0.6988000000000018

>  <ALOGPS_LOGS>
-3.01

>  <JCHEM_MASS>
863.7455

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.423352622891302

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.384959943737747

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

>  <JCHEM_POLAR_SURFACE_AREA>
357.81

>  <JCHEM_REFRACTIVITY>
206.92450000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
13

>  <ALOGPS_SOLUBILITY>
8.76e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-{[(4-hydroxyphenyl)carbonyloxy]methyl}oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
863.75

>  <empirical_formula>
C39H43O22

>  <atomic_composition_%w>
C (54.23%) - H (5.02%) - O (40.75%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
414.77

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-0.70

>  <topological_PSA>
357.81

>  <molecular_polarizability>
81.17

>  <molecular_polarizability_avg>
82.48

>  <rotatable_bonds>
13

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C4=CC=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.70
1.00	-0.70
2.00	-0.70
3.00	-0.70
4.00	-0.70
5.00	-0.72
6.00	-0.85
7.00	-1.53
8.00	-3.23
9.00	-6.06
10.00	-8.87
11.00	-10.77
12.00	-12.42
13.00	-14.96
14.00	-18.14

>  <Balaba_index>
1.02

>  <Harary_index>
329.62

>  <hyper_Wiener_index>
113326

>  <Platt_index>
276

>  <Randic_index>
33.45

>  <Szeged_index>
25916

>  <Wiener_index>
17202

>  <Wiener_polarity>
111

>  <vdwaals_surface_area>
1083.10

>  <Accessible_Surface_Area>
986.88

>  <ASA_positive>
715.01

>  <ASA_negative>
271.87

>  <ASA_hydrophobic>
549.02

>  <ASA_polar>
437.86

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.23
8.00	-1.70
9.00	-3.26
10.00	-3.96
11.00	-4.50
12.00	-5.83
13.00	-8.07
14.00	-10.24

>  <isoelectric_point>
6.78

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.31
7.00	41.13
8.00	42.45
9.00	43.64
10.00	44.03
11.00	44.56
12.00	45.88
13.00	47.09
14.00	47.81

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.87
8.00	10.55
9.00	9.36
10.00	8.97
11.00	8.44
12.00	7.12
13.00	5.91
14.00	5.19

>  <refractivity>
206.92

>  <resonant_structures>
200

>  <number_of_bonds>
110

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
44

>  <aromatic_bonds>
23

>  <chain_bonds>
27

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
104

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
22

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
182.28

>  <maximal_proj_radius>
9.87

>  <minimal_proj_area>
119.53

>  <minimal_proj_radius>
8.13

$$$$
PE000089
  Mrv0541 05091614432D          

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   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2215   -7.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6763   -5.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7644   -5.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3279   -2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 80  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000089

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12.27-29.32-38.40-43.50-57H.13-15H2.1-2H3.(H4-.44.45.46.47.48.49)/p+1/t27?.28-.29-.32-.33+.34+.35+.36+.37-.38-.40-.41-.42-.43-/m1/s1

>  <INCHI_KEY>
InChIKey=ATUAHHCEJMJXSV-UHLYJCSBSA-O

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
90.32688301667169

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
949.261377496

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C43H49O24

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.91

>  <JCHEM_LOGP>
-0.26560000000000294

>  <ALOGPS_LOGS>
-3.43

>  <JCHEM_MASS>
949.8348

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.452087387334211

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.387776472687299

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

>  <JCHEM_POLAR_SURFACE_AREA>
376.27000000000004

>  <JCHEM_REFRACTIVITY>
229.59660000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
3.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
949.83

>  <empirical_formula>
C43H49O24

>  <atomic_composition_%w>
C (54.37%) - H (5.2%) - O (40.43%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
442.96

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
13

>  <logP>
-0.27

>  <topological_PSA>
376.27

>  <molecular_polarizability>
89.77

>  <molecular_polarizability_avg>
90.40

>  <rotatable_bonds>
16

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C=CC4=CC(OC)=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.27
3.00	-0.27
4.00	-0.27
5.00	-0.28
6.00	-0.42
7.00	-1.08
8.00	-2.70
9.00	-5.18
10.00	-7.73
11.00	-9.76
12.00	-11.80
13.00	-14.50
14.00	-17.70

>  <Balaba_index>
1.01

>  <Harary_index>
369.37

>  <hyper_Wiener_index>
175494

>  <Platt_index>
292

>  <Randic_index>
36.33

>  <Szeged_index>
34132

>  <Wiener_index>
23374

>  <Wiener_polarity>
122

>  <vdwaals_surface_area>
1208.42

>  <Accessible_Surface_Area>
931.82

>  <ASA_positive>
717.36

>  <ASA_negative>
214.46

>  <ASA_hydrophobic>
541.76

>  <ASA_polar>
390.06

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.42
9.00	-2.86
10.00	-3.82
11.00	-4.48
12.00	-5.82
13.00	-8.07
14.00	-10.24

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.04
6.00	44.31
7.00	45.10
8.00	46.26
9.00	47.22
10.00	47.90
11.00	48.54
12.00	49.88
13.00	51.09
14.00	51.81

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.90
8.00	10.74
9.00	9.78
10.00	9.10
11.00	8.46
12.00	7.12
13.00	5.91
14.00	5.19

>  <refractivity>
229.60

>  <resonant_structures>
200

>  <number_of_bonds>
122

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
23

>  <chain_bonds>
33

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
116

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
28

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
171.39

>  <maximal_proj_radius>
9.47

>  <minimal_proj_area>
132.17

>  <minimal_proj_radius>
7.73

$$$$
PE000090
  Mrv0541 05091614452D          

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   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0795   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000090

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c1-57-25-8-16(2-5-21(25)45)3-7-30(48)58-13-28-31(49)34(52)37(55)41(64-28)60-15-29-32(50)35(53)39(59-14-27-33(51)36(54)40(56)62-27)42(65-29)63-26-12-19-22(46)10-18(43)11-24(19)61-38(26)17-4-6-20(44)23(47)9-17/h2-12.27-29.31-37.39-42.49-56H.13-15H2.1H3.(H4-.43.44.45.46.47.48)/p+1/t27?.28-.29-.31-.32+.33+.34+.35+.36-.37-.39-.40-.41-.42-/m1/s1

>  <INCHI_KEY>
InChIKey=LTQBSQHGAPPKMB-RCSPAENHSA-O

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
87.67252461167314

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
919.25081281

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C42H47O23

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.96

>  <JCHEM_LOGP>
-0.012900000000003464

>  <ALOGPS_LOGS>
-3.37

>  <JCHEM_MASS>
919.8088

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.456362842665758

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.388178354101203

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

>  <JCHEM_POLAR_SURFACE_AREA>
367.04

>  <JCHEM_REFRACTIVITY>
223.13340000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
4.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
919.81

>  <empirical_formula>
C42H47O23

>  <atomic_composition_%w>
C (54.84%) - H (5.15%) - O (40.01%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
421.09

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
13

>  <logP>
-0.01

>  <topological_PSA>
367.04

>  <molecular_polarizability>
87.21

>  <molecular_polarizability_avg>
87.46

>  <rotatable_bonds>
15

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C=CC4=CC=C(O)C(OC)=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.01
3.00	-0.01
4.00	-0.01
5.00	-0.03
6.00	-0.17
7.00	-0.83
8.00	-2.43
9.00	-4.81
10.00	-7.07
11.00	-8.99
12.00	-11.21
13.00	-14.18
14.00	-17.44

>  <Balaba_index>
0.92

>  <Harary_index>
354.52

>  <hyper_Wiener_index>
155817

>  <Platt_index>
286

>  <Randic_index>
35.39

>  <Szeged_index>
31368

>  <Wiener_index>
21370

>  <Wiener_polarity>
117

>  <vdwaals_surface_area>
1160.75

>  <Accessible_Surface_Area>
869.91

>  <ASA_positive>
650.34

>  <ASA_negative>
219.57

>  <ASA_hydrophobic>
483.77

>  <ASA_polar>
386.14

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.15
8.00	-1.36
9.00	-2.64
10.00	-3.57
11.00	-4.43
12.00	-5.82
13.00	-8.07
14.00	-10.24

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.04
6.00	42.31
7.00	43.10
8.00	44.22
9.00	45.00
10.00	45.64
11.00	46.49
12.00	47.87
13.00	49.09
14.00	49.81

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.90
8.00	10.78
9.00	10.00
10.00	9.36
11.00	8.51
12.00	7.13
13.00	5.91
14.00	5.19

>  <refractivity>
223.13

>  <resonant_structures>
200

>  <number_of_bonds>
118

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
48

>  <aromatic_bonds>
23

>  <chain_bonds>
31

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
112

>  <aliphatic_atoms>
43

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
26

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
162.96

>  <maximal_proj_radius>
9.34

>  <minimal_proj_area>
124.49

>  <minimal_proj_radius>
8.39

$$$$
PE000091
  Mrv0541 05091614472D          

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    5.2410   -2.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6505   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9360   -6.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -5.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -6.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215   -4.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.9048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.6185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678   -1.3970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -5.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925   -6.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -6.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -5.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -5.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -2.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -1.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 75  1  1  0  0  0
 48 76  1  6  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000091

>  <SMILES>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(47)56-13-27-30(48)33(51)36(54)40(62-27)58-15-28-31(49)34(52)38(57-14-26-32(50)35(53)39(55)60-26)41(63-28)61-25-12-20-22(45)10-19(43)11-24(20)59-37(25)17-4-7-21(44)23(46)9-17/h1-12.26-28.30-36.38-41.48-55H.13-15H2.(H4-.42.43.44.45.46.47)/p+1/t26?.27-.28-.30-.31+.32+.33+.34+.35-.36-.38-.39-.40-.41-/m1/s1

>  <INCHI_KEY>
InChIKey=DSNJFXGJHCAMAO-SYBXGXIYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
84.9115036488005

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
889.240248124

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C41H45O22

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.01

>  <JCHEM_LOGP>
0.2397999999999978

>  <ALOGPS_LOGS>
-3.29

>  <JCHEM_MASS>
889.7828

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.453379957428975

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.387898427650165

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.944210199924709

>  <JCHEM_POLAR_SURFACE_AREA>
357.81

>  <JCHEM_REFRACTIVITY>
216.67020000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
4.76e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}methyl)-3-{[(3R.4R.5R)-3.4.5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
889.78

>  <empirical_formula>
C41H45O22

>  <atomic_composition_%w>
C (55.34%) - H (5.1%) - O (39.56%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
402.74

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
0.24

>  <topological_PSA>
357.81

>  <molecular_polarizability>
84.66

>  <molecular_polarizability_avg>
84.34

>  <rotatable_bonds>
14

>  <SMILES_format>
[H][C@@]1(O)OC(CO[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO[C@]3([H])O[C@]([H])(COC(=O)C=CC4=CC=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.24
1.00	0.24
2.00	0.24
3.00	0.24
4.00	0.24
5.00	0.22
6.00	0.09
7.00	-0.58
8.00	-2.19
9.00	-4.64
10.00	-7.14
11.00	-9.16
12.00	-11.24
13.00	-13.99
14.00	-17.19

>  <Balaba_index>
0.96

>  <Harary_index>
340.49

>  <hyper_Wiener_index>
136201

>  <Platt_index>
280

>  <Randic_index>
34.44

>  <Szeged_index>
28632

>  <Wiener_index>
19386

>  <Wiener_polarity>
112

>  <vdwaals_surface_area>
1113.02

>  <Accessible_Surface_Area>
821.40

>  <ASA_positive>
608.96

>  <ASA_negative>
212.44

>  <ASA_hydrophobic>
443.62

>  <ASA_polar>
377.78

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.16
8.00	-1.40
9.00	-2.81
10.00	-3.78
11.00	-4.47
12.00	-5.82
13.00	-8.07
14.00	-10.24

>  <isoelectric_point>
6.83

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.31
7.00	41.10
8.00	42.25
9.00	43.17
10.00	43.86
11.00	44.54
12.00	45.88
13.00	47.09
14.00	47.81

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.69
7.00	11.90
8.00	10.75
9.00	9.83
10.00	9.14
11.00	8.46
12.00	7.12
13.00	5.91
14.00	5.19

>  <refractivity>
216.67

>  <resonant_structures>
200

>  <number_of_bonds>
114

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
46

>  <aromatic_bonds>
23

>  <chain_bonds>
29

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
108

>  <aliphatic_atoms>
41

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
24

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
153.07

>  <maximal_proj_radius>
9.42

>  <minimal_proj_area>
121.46

>  <minimal_proj_radius>
7.91

$$$$
25244104
  Mrv0541 05091614482D          

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 31 35  1  0  0  0  0
 32 37  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  1  14  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000092

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5.16.20-22.24.26-28.32-35H.6-7H2.(H.29.30)/p-1/t16-.20-.21+.22-.24?/m1/s1

>  <INCHI_KEY>
InChIKey=URVJYTCBPQJMHX-XRACCFGSSA-M

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.260096366791984

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
549.088045002

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C24H21O15

>  <JCHEM_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R)-3.4.5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3.4.5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate

>  <ALOGPS_LOGP>
1.22

>  <JCHEM_LOGP>
-1.4065566176666664

>  <ALOGPS_LOGS>
-2.77

>  <JCHEM_MASS>
549.4145

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.036685329163174

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.3265859748761994

>  <JCHEM_PKA_STRONGEST_BASIC>
7.917605836623238

>  <JCHEM_POLAR_SURFACE_AREA>
252.79999999999995

>  <JCHEM_REFRACTIVITY>
139.59499999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
9.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R)-3.4.5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3.4.5-trihydroxyphenyl)chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate

>  <IUPAC_name>
3-oxo-3-{[(2R.3S.4S.5R)-3.4.5-trihydroxy-6-{[5-hydroxy-7-oxo-2-(3.4.5-trihydroxyphenyl)-7H-chromen-3-yl]oxy}oxan-2-yl]methoxy}propanoate

>  <mass>
549.41

>  <empirical_formula>
C24H21O15

>  <atomic_composition_%w>
C (52.47%) - H (3.85%) - O (43.68%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
219.52

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
-1.72

>  <topological_PSA>
252.80

>  <molecular_polarizability>
48.50

>  <molecular_polarizability_avg>
49.26

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)OC(OC2=C(OC3=CC(=O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O

>  <logD>
0.00	-3.97
1.00	-3.12
2.00	-2.22
3.00	-1.72
4.00	-2.08
5.00	-2.95
6.00	-3.92
7.00	-4.80
8.00	-5.80
9.00	-7.42
10.00	-9.26
11.00	-10.86
12.00	-12.16
13.00	-13.45
14.00	-15.15

>  <Balaba_index>
1.43

>  <Harary_index>
176.42

>  <hyper_Wiener_index>
23954

>  <Platt_index>
124

>  <Randic_index>
18.35

>  <Szeged_index>
7934

>  <Wiener_index>
4966

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
622.79

>  <Accessible_Surface_Area>
637.28

>  <ASA_positive>
379.21

>  <ASA_negative>
258.07

>  <ASA_hydrophobic>
267.27

>  <ASA_polar>
370.02

>  <charge_distribution>
0.00	1.00
1.00	0.97
2.00	0.78
3.00	0.06
4.00	-0.72
5.00	-0.97
6.00	-1.04
7.00	-1.37
8.00	-2.26
9.00	-2.87
10.00	-3.05
11.00	-3.45
12.00	-4.62
13.00	-6.10
14.00	-7.04

>  <isoelectric_point>
3.06

>  <H_bonds_acceptors_multiplicity>
29

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	27.00
1.00	27.02
2.00	27.20
3.00	27.91
4.00	28.72
5.00	28.97
6.00	29.04
7.00	29.32
8.00	30.21
9.00	30.89
10.00	31.24
11.00	31.82
12.00	32.35
13.00	33.09
14.00	34.16

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.98
2.00	8.80
3.00	8.09
4.00	7.28
5.00	7.03
6.00	6.96
7.00	6.68
8.00	5.79
9.00	5.11
10.00	4.76
11.00	4.18
12.00	3.65
13.00	2.91
14.00	1.84

>  <refractivity>
139.59

>  <resonant_structures>
159

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
60

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;1;2;1;0;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.47

>  <maximal_proj_radius>
7.51

>  <minimal_proj_area>
80.16

>  <minimal_proj_radius>
5.95

$$$$
PE000093
  Mrv0541 05091614492D          

 45 49  0  0  0  0            999 V2000
    2.1436   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    2.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    2.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    4.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    4.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -2.4743    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -2.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  42   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000093

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C(O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8.10.19-20.22-26.28-29.32.34-38H.9H2.1-3H3.(H2-.30.31.33)/p+1

>  <INCHI_KEY>
InChIKey=YCDMGCUGMVVWAB-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
62.927431862429415

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
639.192510072

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C29H35O16

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.82

>  <JCHEM_LOGP>
-0.8650999999999996

>  <ALOGPS_LOGS>
-3.03

>  <JCHEM_MASS>
639.5786

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.421256986316672

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.38292745170219

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

>  <JCHEM_POLAR_SURFACE_AREA>
250.58999999999997

>  <JCHEM_REFRACTIVITY>
158.0726

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1??-chromen-1-ylium

>  <mass>
639.58

>  <empirical_formula>
C29H35O16

>  <atomic_composition_%w>
C (54.46%) - H (5.52%) - O (40.02%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
299.00

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
9

>  <logP>
-0.87

>  <topological_PSA>
250.59

>  <molecular_polarizability>
61.53

>  <molecular_polarizability_avg>
62.87

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	-0.87
1.00	-0.87
2.00	-0.87
3.00	-0.87
4.00	-0.87
5.00	-0.88
6.00	-1.02
7.00	-1.70
8.00	-3.35
9.00	-5.71
10.00	-7.61
11.00	-8.49
12.00	-9.00
13.00	-10.50
14.00	-13.36

>  <Balaba_index>
1.30

>  <Harary_index>
218.33

>  <hyper_Wiener_index>
38459

>  <Platt_index>
146

>  <Randic_index>
21.34

>  <Szeged_index>
11868

>  <Wiener_index>
7298

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
842.36

>  <Accessible_Surface_Area>
844.32

>  <ASA_positive>
657.21

>  <ASA_negative>
187.11

>  <ASA_hydrophobic>
541.92

>  <ASA_polar>
302.40

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.95
6.00	0.64
7.00	-0.26
8.00	-1.34
9.00	-1.89
10.00	-2.01
11.00	-2.19
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
6.74

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.31
7.00	31.12
8.00	32.28
9.00	32.89
10.00	33.00
11.00	33.11
12.00	33.77
13.00	35.22
14.00	36.55

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.69
7.00	7.88
8.00	6.72
9.00	6.11
10.00	6.00
11.00	5.89
12.00	5.23
13.00	3.78
14.00	2.45

>  <refractivity>
158.07

>  <resonant_structures>
200

>  <number_of_bonds>
84

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
17

>  <chain_bonds>
20

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
80

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;1;1;0;1;1;0;0;1;1;1;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;2;2;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
158.72

>  <maximal_proj_radius>
10.05

>  <minimal_proj_area>
88.63

>  <minimal_proj_radius>
7.33

$$$$
PE000094
  Mrv0541 05091614512D          

 36 39  0  0  0  0            999 V2000
   -2.3868   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    0.3719    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1013    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    0.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -0.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013   -2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2447   -2.5156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2447   -3.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5302   -3.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8158   -3.3406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8158   -2.5156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1013   -3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5302   -4.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -3.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9592   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736   -2.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9862   -2.8773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -4.1636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -4.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0743   -2.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.6589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
  4 20  1  0  0  0  0
 26 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 22 32  1  6  0  0  0
 23 33  1  1  0  0  0
 24 34  1  6  0  0  0
 25 35  1  1  0  0  0
 26 36  1  6  0  0  0
M  CHG  1   5   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000094

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=CC=C23)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7.17-22.26-28H.8H2.(H2-.23.24.25)/p+1/t17-.18-.19+.20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=RXQNESSHTIRLBK-YMQHIKHWSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.79730206962094

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.29

>  <JCHEM_LOGP>
0.6713999999999993

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.141740835091433

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.830158159903804

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463387162

>  <JCHEM_POLAR_SURFACE_AREA>
173.21

>  <JCHEM_REFRACTIVITY>
114.27659999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.43e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
205.29

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
0.67

>  <topological_PSA>
173.21

>  <molecular_polarizability>
43.36

>  <molecular_polarizability_avg>
42.82

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(=[OH+])C=C3OC(=CC=C23)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.67
1.00	0.67
2.00	0.67
3.00	0.67
4.00	0.67
5.00	0.67
6.00	0.61
7.00	0.26
8.00	-0.73
9.00	-2.27
10.00	-3.63
11.00	-4.41
12.00	-5.16
13.00	-6.84
14.00	-9.39

>  <Balaba_index>
1.23

>  <Harary_index>
126.85

>  <hyper_Wiener_index>
12345

>  <Platt_index>
130

>  <Randic_index>
16.49

>  <Szeged_index>
4862

>  <Wiener_index>
2762

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
549.31

>  <Accessible_Surface_Area>
561.70

>  <ASA_positive>
438.91

>  <ASA_negative>
122.79

>  <ASA_hydrophobic>
309.00

>  <ASA_polar>
252.70

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.86
7.00	0.33
8.00	-0.37
9.00	-0.88
10.00	-1.02
11.00	-1.30
12.00	-2.23
13.00	-3.35
14.00	-4.28

>  <isoelectric_point>
7.47

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.01
6.00	18.13
7.00	18.65
8.00	19.37
9.00	19.88
10.00	20.01
11.00	20.22
12.00	21.09
13.00	22.24
14.00	23.18

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.99
6.00	6.87
7.00	6.35
8.00	5.63
9.00	5.12
10.00	4.99
11.00	4.78
12.00	3.91
13.00	2.76
14.00	1.82

>  <refractivity>
114.28

>  <resonant_structures>
146

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
2;2;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
113.97

>  <maximal_proj_radius>
9.11

>  <minimal_proj_area>
53.41

>  <minimal_proj_radius>
5.58

$$$$
PE000095
  Mrv0541 05091614522D          

 51 55  0  0  0  0            999 V2000
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 23 30  1  1  0  0  0
 21 32  1  0  0  0  0
  4 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 40 45  1  0  0  0  0
 22 46  1  6  0  0  0
 22 47  1  1  0  0  0
 23 48  1  6  0  0  0
 25 49  1  6  0  0  0
 26 50  1  1  0  0  0
 28 51  1  6  0  0  0
M  CHG  1  10   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000095

>  <SMILES>
[H][C@]1(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O15/c1-42-22-6-13(2-4-17(22)33)3-5-25(37)43-12-24-27(39)28(40)29(41)31(46-24)45-23-11-16-18(34)9-15(32)10-21(16)44-30(23)14-7-19(35)26(38)20(36)8-14/h2-11.24.27-29.31.39-41H.12H2.1H3.(H5-.32.33.34.35.36.37.38)/p+1/t24-.27-.28+.29-.31-/m1/s1

>  <INCHI_KEY>
InChIKey=RHRFAOKZIDUVQO-VEZAKBLNSA-O

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.9921538808904

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
641.150645258

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C31H29O15

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.70

>  <JCHEM_LOGP>
3.2636000000000003

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
641.553

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.292514100297299

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.366472914432297

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678969695794679

>  <JCHEM_POLAR_SURFACE_AREA>
249.19999999999996

>  <JCHEM_REFRACTIVITY>
166.25019999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
7.89e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-1??-chromen-1-ylium

>  <mass>
641.55

>  <empirical_formula>
C31H29O15

>  <atomic_composition_%w>
C (58.04%) - H (4.56%) - O (37.41%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
283.86

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
3.26

>  <topological_PSA>
249.20

>  <molecular_polarizability>
62.88

>  <molecular_polarizability_avg>
62.03

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)C=CC2=CC(OC)=C(O)C=C2)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.26
1.00	3.26
2.00	3.26
3.00	3.26
4.00	3.26
5.00	3.25
6.00	3.10
7.00	2.38
8.00	0.56
9.00	-1.93
10.00	-4.13
11.00	-5.97
12.00	-7.92
13.00	-10.09
14.00	-12.47

>  <Balaba_index>
1.16

>  <Harary_index>
217.89

>  <hyper_Wiener_index>
50612

>  <Platt_index>
176

>  <Randic_index>
23.57

>  <Szeged_index>
13004

>  <Wiener_index>
8464

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
804.82

>  <Accessible_Surface_Area>
866.10

>  <ASA_positive>
616.83

>  <ASA_negative>
249.27

>  <ASA_hydrophobic>
490.81

>  <ASA_polar>
375.29

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	0.99
5.00	0.95
6.00	0.61
7.00	-0.38
8.00	-1.50
9.00	-2.06
10.00	-2.65
11.00	-3.44
12.00	-4.67
13.00	-6.13
14.00	-7.04

>  <isoelectric_point>
6.66

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.04
6.00	26.33
7.00	27.23
8.00	28.46
9.00	29.06
10.00	29.72
11.00	30.61
12.00	31.35
13.00	32.33
14.00	33.40

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.67
7.00	7.77
8.00	6.54
9.00	5.94
10.00	5.28
11.00	4.39
12.00	3.65
13.00	2.67
14.00	1.60

>  <refractivity>
166.25

>  <resonant_structures>
200

>  <number_of_bonds>
79

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
23

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
75

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;2;1;1;1;0;1;2;1;1;1;1;1;0;1;0;1;0;1;0;1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;1;1;1;0;1;0;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
152.05

>  <maximal_proj_radius>
9.83

>  <minimal_proj_area>
80.43

>  <minimal_proj_radius>
6.88

$$$$
PE000096
  Mrv0541 05091614532D          

 45 49  0  0  0  0            999 V2000
   -4.2863    1.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.2367    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    3.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -3.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863   -2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 44  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
M  CHG  1  25   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000096

>  <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(OC1OC(CO)C(O)C(O)C1O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6.17-18.20-25.27-30.34-39H.7-8H2.1H3.(H2-.31.32.33)/p+1

>  <INCHI_KEY>
InChIKey=KLRABYJGMPNMSA-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.2475767459223

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
641.17177463

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O17

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3.5-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.12

>  <JCHEM_LOGP>
-2.5290000000000004

>  <ALOGPS_LOGS>
-2.72

>  <JCHEM_MASS>
641.5514

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.439233859706196

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.66322482644105

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

>  <JCHEM_POLAR_SURFACE_AREA>
281.82

>  <JCHEM_REFRACTIVITY>
154.86509999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3.5-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3.5-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1??-chromen-1-ylium

>  <mass>
641.55

>  <empirical_formula>
C28H33O17

>  <atomic_composition_%w>
C (52.42%) - H (5.18%) - O (42.4%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
339.48

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-2.53

>  <topological_PSA>
281.82

>  <molecular_polarizability>
60.32

>  <molecular_polarizability_avg>
61.30

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(=[OH+])C=C2O1

>  <logD>
0.00	-2.53
1.00	-2.53
2.00	-2.53
3.00	-2.53
4.00	-2.53
5.00	-2.54
6.00	-2.61
7.00	-3.04
8.00	-3.99
9.00	-5.34
10.00	-6.59
11.00	-7.50
12.00	-8.48
13.00	-10.81
14.00	-14.52

>  <Balaba_index>
1.37

>  <Harary_index>
221.95

>  <hyper_Wiener_index>
34135

>  <Platt_index>
146

>  <Randic_index>
21.37

>  <Szeged_index>
11660

>  <Wiener_index>
6936

>  <Wiener_polarity>
87

>  <vdwaals_surface_area>
815.44

>  <Accessible_Surface_Area>
772.08

>  <ASA_positive>
586.90

>  <ASA_negative>
185.18

>  <ASA_hydrophobic>
404.21

>  <ASA_polar>
367.86

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.28
8.00	-0.23
9.00	-0.79
10.00	-1.02
11.00	-1.43
12.00	-2.94
13.00	-4.95
14.00	-6.70

>  <isoelectric_point>
7.54

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.02
6.00	32.18
7.00	32.72
8.00	33.23
9.00	33.79
10.00	34.00
11.00	34.25
12.00	35.40
13.00	37.16
14.00	38.55

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.98
6.00	10.82
7.00	10.28
8.00	9.77
9.00	9.21
10.00	9.00
11.00	8.75
12.00	7.60
13.00	5.84
14.00	4.45

>  <refractivity>
154.87

>  <resonant_structures>
200

>  <number_of_bonds>
82

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
17

>  <chain_bonds>
20

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
78

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;0;1;1;1;0;0;1;1;1;0;1;2;2;1;1;0;1;1;0;1;1;1;1;1;0;0;1;1;0;0;0;1;1;0;0;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
142.74

>  <maximal_proj_radius>
8.55

>  <minimal_proj_area>
91.39

>  <minimal_proj_radius>
6.41

$$$$
PE000097
  Mrv0541 05091614552D          

 32 35  0  0  0  0            999 V2000
   -0.3575    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2375    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  16   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000097

>  <SMILES>
COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=CC(O)=C2)C=C1OC1OC(C)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-9-17(25)19(27)20(28)22(30-9)32-16-6-10-3-4-12(23)8-14(10)31-21(16)11-5-13(24)18(26)15(7-11)29-2/h3-9.17.19-20.22.25.27-28H.1-2H3.(H2-.23.24.26)/p+1

>  <INCHI_KEY>
InChIKey=RDVXMVSDKLUVEL-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.50116153755462

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
447.129121956

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O10

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.99

>  <JCHEM_LOGP>
1.5042999999999993

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
447.412

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
1

>  <JCHEM_PKA>
8.484120021395158

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.3489401907524945

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239459153

>  <JCHEM_POLAR_SURFACE_AREA>
162.20999999999998

>  <JCHEM_REFRACTIVITY>
119.19609999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.86e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-1??-chromen-1-ylium

>  <mass>
447.41

>  <empirical_formula>
C22H23O10

>  <atomic_composition_%w>
C (59.06%) - H (5.18%) - O (35.76%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
186.00

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.50

>  <topological_PSA>
162.21

>  <molecular_polarizability>
45.25

>  <molecular_polarizability_avg>
44.50

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C(O)=CC(=C1)C1=C(OC2OC(C)C(O)C(O)C2O)C=C2C=CC(=[OH+])C=C2O1

>  <logD>
0.00	1.50
1.00	1.50
2.00	1.50
3.00	1.50
4.00	1.50
5.00	1.50
6.00	1.49
7.00	1.34
8.00	0.67
9.00	-0.73
10.00	-2.33
11.00	-3.40
12.00	-4.24
13.00	-5.89
14.00	-8.34

>  <Balaba_index>
1.53

>  <Harary_index>
135.77

>  <hyper_Wiener_index>
11010

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
4789

>  <Wiener_index>
2756

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
586.50

>  <Accessible_Surface_Area>
644.96

>  <ASA_positive>
491.48

>  <ASA_negative>
153.49

>  <ASA_hydrophobic>
410.37

>  <ASA_polar>
234.59

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.95
7.00	0.66
8.00	-0.08
9.00	-0.76
10.00	-1.01
11.00	-1.33
12.00	-2.24
13.00	-3.28
14.00	-4.05

>  <isoelectric_point>
7.90

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.04
7.00	18.33
8.00	19.07
9.00	19.76
10.00	19.99
11.00	20.19
12.00	21.03
13.00	22.17
14.00	22.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.96
7.00	5.67
8.00	4.93
9.00	4.24
10.00	4.01
11.00	3.81
12.00	2.97
13.00	1.83
14.00	1.02

>  <refractivity>
119.20

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;0;1;1;2;1;1;1;1;2;1;1;1;1;1;1;0;0;1;1;0;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
114.01

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
72.60

>  <minimal_proj_radius>
6.93

$$$$
441701
  Mrv0541 05091614562D          

 20 22  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1   1   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000098

>  <SMILES>
OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H.(H3-.16.17.18.19)/p+1

>  <INCHI_KEY>
InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.26592671747955

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
271.060648462

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C15H11O5

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.92

>  <JCHEM_LOGP>
3.3346999999999998

>  <ALOGPS_LOGS>
-3.92

>  <JCHEM_MASS>
271.2448

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.642200949760783

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.579730432589524

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.857312343323941

>  <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

>  <JCHEM_REFRACTIVITY>
82.13220000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.71e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
luteolinidin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
271.24

>  <empirical_formula>
C15H11O5

>  <atomic_composition_%w>
C (66.42%) - H (4.09%) - O (29.49%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
74.57

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.33

>  <topological_PSA>
94.06

>  <molecular_polarizability>
29.73

>  <molecular_polarizability_avg>
27.28

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(=[OH+])C2=CC=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.33
1.00	3.33
2.00	3.33
3.00	3.33
4.00	3.33
5.00	3.32
6.00	3.23
7.00	2.71
8.00	1.29
9.00	-0.99
10.00	-3.06
11.00	-4.21
12.00	-4.85
13.00	-5.70
14.00	-6.53

>  <Balaba_index>
1.46

>  <Harary_index>
67.47

>  <hyper_Wiener_index>
2659

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1526

>  <Wiener_index>
807

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
344.31

>  <Accessible_Surface_Area>
439.89

>  <ASA_positive>
349.33

>  <ASA_negative>
90.56

>  <ASA_hydrophobic>
255.54

>  <ASA_polar>
184.35

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.97
6.00	0.75
7.00	-0.06
8.00	-1.17
9.00	-1.85
10.00	-2.01
11.00	-2.20
12.00	-2.71
13.00	-2.96
14.00	-3.00

>  <isoelectric_point>
6.94

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.03
6.00	8.22
7.00	8.92
8.00	10.01
9.00	10.82
10.00	11.00
11.00	11.16
12.00	11.66
13.00	11.95
14.00	11.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.78
7.00	3.08
8.00	1.99
9.00	1.18
10.00	1.00
11.00	0.84
12.00	0.34
13.00	0.05
14.00	0.01

>  <refractivity>
82.13

>  <resonant_structures>
146

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.04

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
34.97

>  <minimal_proj_radius>
3.91

$$$$
PE000099
  Mrv0541 05091614572D          

 29 32  0  0  0  0            999 V2000
    2.0552    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    2.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    3.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882    4.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    3.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    2.7189    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9461    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    2.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929   -1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523   -1.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 21 28  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000099

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C(O)=O)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7H.1-2H3.(H3-.21.22.23.24.25)/p+1

>  <INCHI_KEY>
InChIKey=CQLVAJSRKLMGSC-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.1794701346504

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
399.071607078

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C20H15O9

>  <JCHEM_IUPAC>
7-carboxy-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
3.21

>  <JCHEM_LOGP>
3.049899999999999

>  <ALOGPS_LOGS>
-4.35

>  <JCHEM_MASS>
399.3277

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.047649537590967

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-6.18841651235699

>  <JCHEM_PKA_STRONGEST_BASIC>
4.904098568430462

>  <JCHEM_POLAR_SURFACE_AREA>
138.82

>  <JCHEM_REFRACTIVITY>
110.24889999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.93e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-carboxy-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <IUPAC_name>
7-carboxy-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
399.33

>  <empirical_formula>
C20H15O9

>  <atomic_composition_%w>
C (60.15%) - H (3.79%) - O (36.06%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
163.71

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
4

>  <logP>
3.05

>  <topological_PSA>
138.82

>  <molecular_polarizability>
40.02

>  <molecular_polarizability_avg>
39.17

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1

>  <logD>
0.00	2.82
1.00	2.80
2.00	2.65
3.00	2.05
4.00	1.10
5.00	-0.09
6.00	-1.68
7.00	-3.26
8.00	-4.43
9.00	-5.44
10.00	-6.37
11.00	-6.96
12.00	-7.11
13.00	-7.13
14.00	-7.13

>  <Balaba_index>
1.48

>  <Harary_index>
120.56

>  <hyper_Wiener_index>
7507

>  <Platt_index>
96

>  <Randic_index>
13.83

>  <Szeged_index>
4056

>  <Wiener_index>
2036

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
489.45

>  <Accessible_Surface_Area>
610.68

>  <ASA_positive>
447.25

>  <ASA_negative>
163.44

>  <ASA_hydrophobic>
356.85

>  <ASA_polar>
253.84

>  <charge_distribution>
0.00	0.99
1.00	0.92
2.00	0.55
3.00	0.10
4.00	-0.08
5.00	-0.54
6.00	-1.32
7.00	-1.94
8.00	-2.43
9.00	-2.89
10.00	-2.99
11.00	-3.00
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
3.54

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.05
2.00	16.33
3.00	16.84
4.00	17.06
5.00	17.55
6.00	18.48
7.00	19.00
8.00	19.44
9.00	19.89
10.00	19.99
11.00	20.00
12.00	20.00
13.00	20.00
14.00	20.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.95
2.00	3.67
3.00	3.16
4.00	2.94
5.00	2.45
6.00	1.52
7.00	1.00
8.00	0.56
9.00	0.11
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
110.25

>  <resonant_structures>
200

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
21

>  <chain_bonds>
11

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
44

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
19

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;0;0;1;0;1;1;2;1;1;0;1;2;3;2;1;1;1;0;0;0;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
111.37

>  <maximal_proj_radius>
8.04

>  <minimal_proj_area>
54.53

>  <minimal_proj_radius>
5.99

$$$$
PE000100
  Mrv0541 05091614582D          

 33 37  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.5303    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 19  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000100

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C=C1)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C25H18O8/c1-30-20-7-13(8-21(31-2)24(20)29)25-23(28)16-11-17(12-3-5-14(26)6-4-12)32-18-9-15(27)10-19(33-25)22(16)18/h3-11H.1-2H3.(H3-.26.27.28.29)/p+1

>  <INCHI_KEY>
InChIKey=PDRWPABNSNPHHW-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.57451797070952

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
447.107992584

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H19O8

>  <JCHEM_IUPAC>
4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
4.29

>  <JCHEM_LOGP>
3.9359999999999995

>  <ALOGPS_LOGS>
-5.09

>  <JCHEM_MASS>
447.4136

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
5.891031433848691

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.5308582902068233

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.542846780386533

>  <JCHEM_POLAR_SURFACE_AREA>
121.75000000000001

>  <JCHEM_REFRACTIVITY>
130.60760000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.91e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <IUPAC_name>
4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
447.41

>  <empirical_formula>
C25H19O8

>  <atomic_composition_%w>
C (67.11%) - H (4.28%) - O (28.61%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
148.51

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
3.94

>  <topological_PSA>
121.75

>  <molecular_polarizability>
47.89

>  <molecular_polarizability_avg>
46.57

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C2=CC=C(O)C=C2)=CC(=[OH+])C=C3O1

>  <logD>
0.00	3.94
1.00	3.94
2.00	3.94
3.00	3.93
4.00	3.90
5.00	3.63
6.00	2.66
7.00	1.26
8.00	0.10
9.00	-1.10
10.00	-2.68
11.00	-4.15
12.00	-4.93
13.00	-5.12
14.00	-5.14

>  <Balaba_index>
1.33

>  <Harary_index>
144.53

>  <hyper_Wiener_index>
12323

>  <Platt_index>
110

>  <Randic_index>
15.89

>  <Szeged_index>
5960

>  <Wiener_index>
2976

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
570.39

>  <Accessible_Surface_Area>
693.05

>  <ASA_positive>
520.78

>  <ASA_negative>
172.27

>  <ASA_hydrophobic>
488.94

>  <ASA_polar>
204.11

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.99
4.00	0.91
5.00	0.45
6.00	-0.34
7.00	-0.96
8.00	-1.51
9.00	-2.29
10.00	-2.86
11.00	-2.98
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
5.57

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.01
4.00	14.09
5.00	14.57
6.00	15.50
7.00	16.01
8.00	16.50
9.00	17.29
10.00	17.86
11.00	17.98
12.00	18.00
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	3.99
4.00	3.91
5.00	3.43
6.00	2.50
7.00	1.99
8.00	1.50
9.00	0.71
10.00	0.14
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
130.61

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
27

>  <chain_bonds>
10

>  <number_of_ring_bonds>
27

>  <number_of_atoms>
52

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
25

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
8

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;2;3;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
114.57

>  <maximal_proj_radius>
9.00

>  <minimal_proj_area>
66.09

>  <minimal_proj_radius>
7.03

$$$$
PE000101
  Mrv0541 05091614592D          

 34 38  0  0  0  0            999 V2000
    1.7089   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.5303    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.1379   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -3.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4247   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -5.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233   -6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -5.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 19  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 20  1  0  0  0  0
  9 26  1  0  0  0  0
 18 27  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000101

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O)C1=CC=C(O)C(O)=C1)=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C25H18O9/c1-31-20-6-12(7-21(32-2)24(20)30)25-23(29)14-10-17(11-3-4-15(27)16(28)5-11)33-18-8-13(26)9-19(34-25)22(14)18/h3-10H.1-2H3.(H4-.26.27.28.29.30)/p+1

>  <INCHI_KEY>
InChIKey=WFTCHKAQOPLTQR-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.46885067598078

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
463.102907206

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C25H19O9

>  <JCHEM_IUPAC>
7-(3.4-dihydroxyphenyl)-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <ALOGPS_LOGP>
4.00

>  <JCHEM_LOGP>
3.6515999999999993

>  <ALOGPS_LOGS>
-4.87

>  <JCHEM_MASS>
463.413

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
5.890620291693912

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.530674208935477

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.61217175622717

>  <JCHEM_POLAR_SURFACE_AREA>
141.98000000000002

>  <JCHEM_REFRACTIVITY>
132.5885

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.71e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-(3.4-dihydroxyphenyl)-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2$l^{4}.8-dioxatricyclo[7.3.1.0^{5.13}]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <IUPAC_name>
7-(3.4-dihydroxyphenyl)-4.11-dihydroxy-3-(4-hydroxy-3.5-dimethoxyphenyl)-2??.8-dioxatricyclo[7.3.1.0?.¹³]trideca-1(13).2.4.6.9.11-hexaen-2-ylium

>  <mass>
463.41

>  <empirical_formula>
C25H19O9

>  <atomic_composition_%w>
C (64.79%) - H (4.13%) - O (31.07%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
157.15

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
3.65

>  <topological_PSA>
141.98

>  <molecular_polarizability>
48.50

>  <molecular_polarizability_avg>
47.47

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C2=CC=C(O)C(O)=C2)=CC(=[OH+])C=C3O1

>  <logD>
0.00	3.65
1.00	3.65
2.00	3.65
3.00	3.65
4.00	3.61
5.00	3.35
6.00	2.37
7.00	0.97
8.00	-0.20
9.00	-1.48
10.00	-3.15
11.00	-4.63
12.00	-5.43
13.00	-6.14
14.00	-7.03

>  <Balaba_index>
1.30

>  <Harary_index>
151.00

>  <hyper_Wiener_index>
13597

>  <Platt_index>
114

>  <Randic_index>
16.30

>  <Szeged_index>
6426

>  <Wiener_index>
3226

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
581.27

>  <Accessible_Surface_Area>
698.36

>  <ASA_positive>
532.80

>  <ASA_negative>
165.56

>  <ASA_hydrophobic>
458.27

>  <ASA_polar>
240.09

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.99
4.00	0.91
5.00	0.45
6.00	-0.34
7.00	-0.97
8.00	-1.56
9.00	-2.42
10.00	-2.91
11.00	-3.06
12.00	-3.44
13.00	-3.89
14.00	-3.99

>  <isoelectric_point>
5.57

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.01
4.00	16.09
5.00	16.57
6.00	17.50
7.00	18.01
8.00	18.54
9.00	19.41
10.00	19.91
11.00	20.03
12.00	20.30
13.00	20.81
14.00	20.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	4.99
4.00	4.91
5.00	4.43
6.00	3.50
7.00	2.99
8.00	2.46
9.00	1.59
10.00	1.09
11.00	0.97
12.00	0.70
13.00	0.19
14.00	0.02

>  <refractivity>
132.59

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
27

>  <chain_bonds>
11

>  <number_of_ring_bonds>
27

>  <number_of_atoms>
53

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
25

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
9

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;2;3;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
117.29

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
67.87

>  <minimal_proj_radius>
7.03

$$$$
5281222
  Mrv0541 05091615002D          

 20 21  0  0  0  0            999 V2000
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000104

>  <SMILES>
OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8.16.18-20H/b5-1+

>  <INCHI_KEY>
InChIKey=AYMYWHCQALZEGT-ORCRQEGFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.519089108122536

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
(2E)-1-(2.4-dihydroxyphenyl)-3-(3.4-dihydroxyphenyl)prop-2-en-1-one

>  <ALOGPS_LOGP>
2.61

>  <JCHEM_LOGP>
3.326064022333334

>  <ALOGPS_LOGS>
-3.57

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.76708567909308

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.750988079033736

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.917849813217619

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
74.8006

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
7.38e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
butein

>  <IUPAC_name>
(2E)-1-(2.4-dihydroxyphenyl)-3-(3.4-dihydroxyphenyl)prop-2-en-1-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
70.82

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.33

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.77

>  <molecular_polarizability_avg>
27.52

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC(O)=C(C=C1)C(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.33
1.00	3.33
2.00	3.33
3.00	3.33
4.00	3.33
5.00	3.33
6.00	3.32
7.00	3.25
8.00	2.84
9.00	1.58
10.00	-0.52
11.00	-2.31
12.00	-3.14
13.00	-3.77
14.00	-4.60

>  <Balaba_index>
1.73

>  <Harary_index>
63.59

>  <hyper_Wiener_index>
3331

>  <Platt_index>
58

>  <Randic_index>
9.47

>  <Szeged_index>
1320

>  <Wiener_index>
903

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
341.48

>  <Accessible_Surface_Area>
449.79

>  <ASA_positive>
297.70

>  <ASA_negative>
152.10

>  <ASA_hydrophobic>
268.47

>  <ASA_polar>
181.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.18
8.00	-0.90
9.00	-2.12
10.00	-2.86
11.00	-3.03
12.00	-3.32
13.00	-3.83
14.00	-3.98

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.16
8.00	10.78
9.00	11.90
10.00	12.80
11.00	13.01
12.00	13.25
13.00	13.77
14.00	13.97

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.98
7.00	3.84
8.00	3.22
9.00	2.10
10.00	1.20
11.00	0.99
12.00	0.75
13.00	0.23
14.00	0.03

>  <refractivity>
74.80

>  <resonant_structures>
14

>  <number_of_bonds>
33

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;0;0;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.90

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
27.83

>  <minimal_proj_radius>
4.31

$$$$
639665
  Mrv0541 05091615012D          

 26 27  0  0  0  0            999 V2000
    5.9370   -0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000105

>  <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9.11-12.22.24-25H.10H2.1-3H3/b11-7+

>  <INCHI_KEY>
InChIKey=ORXQGKIUCDPEAJ-YRNVUSSQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.13531208754302

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
354.146723814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O5

>  <JCHEM_IUPAC>
(2E)-1-[2.4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <ALOGPS_LOGP>
3.91

>  <JCHEM_LOGP>
5.200525077666667

>  <ALOGPS_LOGS>
-4.80

>  <JCHEM_MASS>
354.3964

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.71882399904212

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.647146199482834

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.896190778256668

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
103.5257

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.56e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
xanthohumol

>  <IUPAC_name>
(2E)-1-[2.4-dihydroxy-6-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <mass>
354.40

>  <empirical_formula>
C21H22O5

>  <atomic_composition_%w>
C (71.17%) - H (6.26%) - O (22.57%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
133.59

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
5.20

>  <topological_PSA>
86.99

>  <molecular_polarizability>
38.63

>  <molecular_polarizability_avg>
38.14

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C(CC=C(C)C)C(O)=C1

>  <logD>
0.00	5.20
1.00	5.20
2.00	5.20
3.00	5.20
4.00	5.20
5.00	5.20
6.00	5.19
7.00	5.11
8.00	4.64
9.00	3.33
10.00	1.25
11.00	-0.46
12.00	-1.14
13.00	-1.25
14.00	-1.26

>  <Balaba_index>
1.93

>  <Harary_index>
94.12

>  <hyper_Wiener_index>
7293

>  <Platt_index>
74

>  <Randic_index>
12.33

>  <Szeged_index>
2474

>  <Wiener_index>
1777

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
506.96

>  <Accessible_Surface_Area>
590.39

>  <ASA_positive>
449.95

>  <ASA_negative>
140.45

>  <ASA_hydrophobic>
473.82

>  <ASA_polar>
116.57

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.03
7.00	-0.22
8.00	-0.96
9.00	-2.13
10.00	-2.86
11.00	-2.98
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.35

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.19
8.00	10.86
9.00	11.96
10.00	12.82
11.00	12.98
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.81
8.00	2.14
9.00	1.04
10.00	0.18
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
103.53

>  <resonant_structures>
11

>  <number_of_bonds>
49

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
48

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;1;1;1;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
108.34

>  <maximal_proj_radius>
7.85

>  <minimal_proj_area>
54.92

>  <minimal_proj_radius>
6.34

$$$$
155802
  Mrv0541 05091615022D          

 20 21  0  0  0  0            999 V2000
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  3  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000106

>  <SMILES>
OC1=CC=C(C=CC(=O)C2=C(O)C=C(O)C=C2O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8.16-17.19-20H/b6-3+

>  <INCHI_KEY>
InChIKey=YQHMWTPYORBCMF-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.194010621910174

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)prop-2-en-1-one

>  <ALOGPS_LOGP>
2.66

>  <JCHEM_LOGP>
3.9760640223333334

>  <ALOGPS_LOGS>
-3.56

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.712311377999816

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.753563164929254

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.61799786810102

>  <JCHEM_POLAR_SURFACE_AREA>
97.99

>  <JCHEM_REFRACTIVITY>
74.80060000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
7.58e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)prop-2-en-1-one

>  <IUPAC_name>
3-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)prop-2-en-1-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.78

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.98

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.77

>  <molecular_polarizability_avg>
27.19

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC=C(C=CC(=O)C2=C(O)C=C(O)C=C2O)C=C1

>  <logD>
0.00	3.98
1.00	3.98
2.00	3.98
3.00	3.98
4.00	3.98
5.00	3.98
6.00	3.97
7.00	3.90
8.00	3.49
9.00	2.17
10.00	-0.17
11.00	-2.61
12.00	-4.08
13.00	-4.54
14.00	-4.61

>  <Balaba_index>
1.77

>  <Harary_index>
64.03

>  <hyper_Wiener_index>
3205

>  <Platt_index>
58

>  <Randic_index>
9.47

>  <Szeged_index>
1292

>  <Wiener_index>
886

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
342.26

>  <Accessible_Surface_Area>
431.07

>  <ASA_positive>
308.88

>  <ASA_negative>
122.19

>  <ASA_hydrophobic>
263.80

>  <ASA_polar>
167.26

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.19
8.00	-1.00
9.00	-2.35
10.00	-3.45
11.00	-3.92
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.16
8.00	10.80
9.00	12.02
10.00	13.26
11.00	13.87
12.00	13.99
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.98
7.00	3.84
8.00	3.20
9.00	1.98
10.00	0.74
11.00	0.13
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
74.80

>  <resonant_structures>
9

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;0;1;1;1;1;0;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.85

>  <maximal_proj_radius>
7.70

>  <minimal_proj_area>
31.74

>  <minimal_proj_radius>
4.39

$$$$
4788
  Mrv0541 05091615032D          

 20 21  0  0  0  0            999 V2000
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000108

>  <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2.4-5.7-8.16-17.19-20H.3.6H2

>  <INCHI_KEY>
InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.75095735522598

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
274.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O5

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
3.8955405326666663

>  <ALOGPS_LOGS>
-3.32

>  <JCHEM_MASS>
274.2687

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.488801883332911

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.999605260048354

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6084188224477183

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
73.70730000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phloretin

>  <IUPAC_name>
3-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <mass>
274.27

>  <empirical_formula>
C15H14O5

>  <atomic_composition_%w>
C (65.69%) - H (5.15%) - O (29.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.30

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.90

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
27.75

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

>  <logD>
0.00	3.90
1.00	3.90
2.00	3.90
3.00	3.90
4.00	3.90
5.00	3.90
6.00	3.89
7.00	3.85
8.00	3.59
9.00	2.77
10.00	1.44
11.00	-0.17
12.00	-1.90
13.00	-3.43
14.00	-4.35

>  <Balaba_index>
1.77

>  <Harary_index>
64.03

>  <hyper_Wiener_index>
3205

>  <Platt_index>
58

>  <Randic_index>
9.47

>  <Szeged_index>
1292

>  <Wiener_index>
886

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
373.02

>  <Accessible_Surface_Area>
437.42

>  <ASA_positive>
281.61

>  <ASA_negative>
155.81

>  <ASA_hydrophobic>
275.24

>  <ASA_polar>
162.18

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.53
9.00	-1.18
10.00	-1.93
11.00	-2.76
12.00	-3.58
13.00	-3.94
14.00	-3.99

>  <isoelectric_point>
2.39

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.09
8.00	10.52
9.00	11.17
10.00	11.94
11.00	12.75
12.00	13.49
13.00	13.92
14.00	13.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.91
8.00	3.48
9.00	2.83
10.00	2.06
11.00	1.25
12.00	0.51
13.00	0.08
14.00	0.01

>  <refractivity>
73.71

>  <resonant_structures>
4

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
34

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;1;0;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
86.76

>  <maximal_proj_radius>
7.34

>  <minimal_proj_area>
34.41

>  <minimal_proj_radius>
4.16

$$$$
4789
  Mrv0541 05091615042D          

 31 33  0  0  1  0            999 V2000
    4.2365   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  9 23  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000109

>  <SMILES>
OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2.4-5.7-8.16.18-24.26-29H.3.6.9H2

>  <INCHI_KEY>
InChIKey=IOUVKUPGCMBWBT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.33340377863883

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
436.136946988

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O10

>  <JCHEM_IUPAC>
1-(2.4-dihydroxy-6-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
0.44

>  <JCHEM_LOGP>
0.9774724393333329

>  <ALOGPS_LOGS>
-2.56

>  <JCHEM_MASS>
436.4093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.494997097719144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.891254307179805

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
105.85170000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.21e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phloridzin

>  <IUPAC_name>
1-(2.4-dihydroxy-6-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <mass>
436.41

>  <empirical_formula>
C21H24O10

>  <atomic_composition_%w>
C (57.8%) - H (5.54%) - O (36.66%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
201.57

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
0.98

>  <topological_PSA>
177.14

>  <molecular_polarizability>
41.67

>  <molecular_polarizability_avg>
43.33

>  <rotatable_bonds>
7

>  <SMILES_format>
OCC1OC(OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.98
1.00	0.98
2.00	0.98
3.00	0.98
4.00	0.98
5.00	0.98
6.00	0.97
7.00	0.93
8.00	0.61
9.00	-0.24
10.00	-1.51
11.00	-2.97
12.00	-4.58
13.00	-6.27
14.00	-8.24

>  <Balaba_index>
1.58

>  <Harary_index>
124.06

>  <hyper_Wiener_index>
12326

>  <Platt_index>
94

>  <Randic_index>
14.71

>  <Szeged_index>
4056

>  <Wiener_index>
2786

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
580.02

>  <Accessible_Surface_Area>
592.27

>  <ASA_positive>
402.69

>  <ASA_negative>
189.59

>  <ASA_hydrophobic>
352.35

>  <ASA_polar>
239.92

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.60
9.00	-1.19
10.00	-1.87
11.00	-2.59
12.00	-3.40
13.00	-4.37
14.00	-5.29

>  <isoelectric_point>
2.56

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.11
8.00	20.59
9.00	21.18
10.00	21.89
11.00	22.63
12.00	23.36
13.00	24.28
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.89
8.00	6.41
9.00	5.82
10.00	5.11
11.00	4.37
12.00	3.64
13.00	2.72
14.00	1.81

>  <refractivity>
105.85

>  <resonant_structures>
5

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
55

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;0;1;0;1;0;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
121.50

>  <maximal_proj_radius>
9.12

>  <minimal_proj_area>
63.07

>  <minimal_proj_radius>
5.69

$$$$
 
  Mrv0541 05091615052D          

 49 52  0  0  0  0            999 V2000
   12.0149  -10.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274  -10.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911  -10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0149   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4397  -10.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7311  -11.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786  -10.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911   -8.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274   -8.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4397   -9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1521   -8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -8.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8684   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1521   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847   -8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -7.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5771   -8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2894   -7.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583  -11.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438  -11.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1438  -12.6700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8583  -13.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5727  -12.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5727  -11.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -11.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583  -13.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293  -11.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149  -11.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198  -14.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747  -15.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6997  -15.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9546  -14.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -13.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392  -14.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846  -15.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898  -15.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254  -16.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023  -12.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862  -13.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423  -13.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142  -12.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303  -11.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945  -15.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218  -15.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430  -13.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651  -13.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 36  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  1  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
 21 41  1  6  0  0  0
 22 42  1  6  0  0  0
 23 43  1  6  0  0  0
 24 44  1  1  0  0  0
 25 45  1  6  0  0  0
 32 46  1  6  0  0  0
 33 47  1  6  0  0  0
 34 48  1  1  0  0  0
 35 49  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000110

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=CC(O)=C3)O[C@]([H])(CO)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2.4-5.7-8.17-18.20-30.32-36H.3.6.9-10H2/t17-.18-.20+.21+.22+.23-.24-.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=ZPVXZDCYCDBKAJ-UZIOSSNQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.1831869119663

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
568.179205732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H32O14

>  <JCHEM_IUPAC>
1-(2-{[(2S.3R.4S.5R.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
-0.29

>  <JCHEM_LOGP>
-0.16302826433333334

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
568.5239

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.494873404627315

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.891236701136149

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434922894904

>  <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

>  <JCHEM_REFRACTIVITY>
132.30249999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
2.78e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[(2S.3R.4S.5R.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2-{[(2S.3R.4S.5R.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <mass>
568.52

>  <empirical_formula>
C26H32O14

>  <atomic_composition_%w>
C (54.93%) - H (5.67%) - O (39.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
278.98

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
-0.16

>  <topological_PSA>
236.06

>  <molecular_polarizability>
52.94

>  <molecular_polarizability_avg>
54.98

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=CC(O)=C3)O[C@]([H])(CO)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.16
1.00	-0.16
2.00	-0.16
3.00	-0.16
4.00	-0.16
5.00	-0.16
6.00	-0.17
7.00	-0.22
8.00	-0.53
9.00	-1.38
10.00	-2.65
11.00	-4.12
12.00	-5.76
13.00	-7.69
14.00	-10.27

>  <Balaba_index>
1.38

>  <Harary_index>
181.33

>  <hyper_Wiener_index>
26793

>  <Platt_index>
178

>  <Randic_index>
22.15

>  <Szeged_index>
7496

>  <Wiener_index>
5390

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
750.63

>  <Accessible_Surface_Area>
721.06

>  <ASA_positive>
505.89

>  <ASA_negative>
215.17

>  <ASA_hydrophobic>
408.54

>  <ASA_polar>
312.52

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.60
9.00	-1.19
10.00	-1.88
11.00	-2.61
12.00	-3.53
13.00	-4.88
14.00	-6.58

>  <isoelectric_point>
2.71

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.01
7.00	28.11
8.00	28.59
9.00	29.18
10.00	29.89
11.00	30.64
12.00	31.45
13.00	32.69
14.00	34.09

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.89
8.00	8.41
9.00	7.82
10.00	7.11
11.00	6.36
12.00	5.55
13.00	4.31
14.00	2.91

>  <refractivity>
132.30

>  <resonant_structures>
5

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
12

>  <chain_bonds>
20

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
72

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
23

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;1;1;0;0;1;1;0;0;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
128.35

>  <maximal_proj_radius>
7.84

>  <minimal_proj_area>
84.95

>  <minimal_proj_radius>
6.78

$$$$
 
  Mrv0541 05091615062D          

 49 52  0  0  0  0            999 V2000
   12.0149  -10.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274  -10.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911  -10.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0149   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4397  -10.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7311  -11.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786  -10.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911   -8.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7274   -8.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4397   -9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5786   -9.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1521   -8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8624   -8.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8684   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1521   -8.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5847   -8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8607   -7.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5771   -8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2894   -7.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583  -11.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1438  -11.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1438  -12.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8583  -13.0825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5727  -12.6700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5727  -11.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -11.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583  -13.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4293  -11.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149  -11.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198  -14.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747  -15.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6997  -15.1770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9546  -14.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -13.9075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2872  -13.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7392  -14.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846  -15.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898  -15.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254  -16.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023  -12.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0862  -13.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423  -13.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142  -12.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303  -11.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945  -15.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5218  -15.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430  -13.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651  -13.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 36  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 34 37  1  6  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
 39 40  1  0  0  0  0
 21 41  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  6  0  0  0
 24 44  1  1  0  0  0
 25 45  1  6  0  0  0
 32 46  1  6  0  0  0
 33 47  1  6  0  0  0
 34 48  1  1  0  0  0
 35 49  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000111

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=CC(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c27-9-17-20(33)22(35)24(40-25-23(36)21(34)18(10-28)38-25)26(39-17)37-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-2.4-5.7-8.17-18.20-30.32-36H.3.6.9-10H2/t17-.18-.20-.21+.22+.23-.24-.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=ZPVXZDCYCDBKAJ-NCMRLHFPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.141857661946496

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
568.179205732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H32O14

>  <JCHEM_IUPAC>
1-(2-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
-0.29

>  <JCHEM_LOGP>
-0.16302826433333334

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
568.5239

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.494873404627315

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.891236701136149

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434922894904

>  <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

>  <JCHEM_REFRACTIVITY>
132.30249999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
2.78e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydroxyphenyl)-3-(4-hydroxyphenyl)propan-1-one

>  <mass>
568.52

>  <empirical_formula>
C26H32O14

>  <atomic_composition_%w>
C (54.93%) - H (5.67%) - O (39.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
272.93

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
-0.16

>  <topological_PSA>
236.06

>  <molecular_polarizability>
52.94

>  <molecular_polarizability_avg>
54.94

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=CC(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.16
1.00	-0.16
2.00	-0.16
3.00	-0.16
4.00	-0.16
5.00	-0.16
6.00	-0.17
7.00	-0.22
8.00	-0.53
9.00	-1.38
10.00	-2.65
11.00	-4.12
12.00	-5.76
13.00	-7.69
14.00	-10.27

>  <Balaba_index>
1.38

>  <Harary_index>
181.33

>  <hyper_Wiener_index>
26793

>  <Platt_index>
178

>  <Randic_index>
22.15

>  <Szeged_index>
7496

>  <Wiener_index>
5390

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
750.36

>  <Accessible_Surface_Area>
713.30

>  <ASA_positive>
503.03

>  <ASA_negative>
210.28

>  <ASA_hydrophobic>
408.02

>  <ASA_polar>
305.28

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.60
9.00	-1.19
10.00	-1.88
11.00	-2.61
12.00	-3.53
13.00	-4.88
14.00	-6.58

>  <isoelectric_point>
2.71

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.01
7.00	28.11
8.00	28.59
9.00	29.18
10.00	29.89
11.00	30.64
12.00	31.45
13.00	32.69
14.00	34.09

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.89
8.00	8.41
9.00	7.82
10.00	7.11
11.00	6.36
12.00	5.55
13.00	4.31
14.00	2.91

>  <refractivity>
132.30

>  <resonant_structures>
5

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
12

>  <chain_bonds>
20

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
72

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
23

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;1;1;0;0;1;1;0;0;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
130.10

>  <maximal_proj_radius>
8.54

>  <minimal_proj_area>
82.55

>  <minimal_proj_radius>
6.62

$$$$
PE000112
  Mrv0541 05091615072D          

 50 53  0  0  0  0            999 V2000
   -1.7859   -3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -4.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -6.6126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7962   -5.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265   -7.1960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6399   -7.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295   -6.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0462   -7.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -6.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6191   -5.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -5.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7859   -4.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -5.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -3.7677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3901   -2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -4.1802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8190   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1046   -5.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8190   -5.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901   -5.4178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3900   -6.2428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -6.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -7.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -7.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -5.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -4.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202   -3.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9171   -4.3234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868   -5.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -5.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  3 17  1  0  0  0  0
  5 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 41 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 23 30  1  0  0  0  0
  1 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 33 40  1  0  0  0  0
 22 42  1  6  0  0  0
 24 43  1  1  0  0  0
 26 44  1  6  0  0  0
 28 45  1  1  0  0  0
 30 46  1  6  0  0  0
 34 47  1  1  0  0  0
 36 48  1  6  0  0  0
 38 49  1  1  0  0  0
 40 50  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000112

>  <SMILES>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H32O15/c27-11-6-15(31)19(13(29)4-2-10-1-3-12(28)14(30)5-10)17(7-11)40-26-24(37)22(35)21(34)18(41-26)9-39-25-23(36)20(33)16(32)8-38-25/h1.3.5-7.16.18.20-28.30-37H.2.4.8-9H2/t16-.18-.20+.21-.22+.23-.24-.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=ILXISCCVBSLKSX-SUFHHTCNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.28485182806419

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
584.174120354

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H32O15

>  <JCHEM_IUPAC>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
-0.35

>  <JCHEM_LOGP>
-0.46659358600000045

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
584.5233

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.292925268193194

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.884462747784382

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.661275559857459

>  <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

>  <JCHEM_REFRACTIVITY>
134.28340000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
2.75e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <mass>
584.52

>  <empirical_formula>
C26H32O15

>  <atomic_composition_%w>
C (53.42%) - H (5.52%) - O (41.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
296.22

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-0.47

>  <topological_PSA>
256.29

>  <molecular_polarizability>
53.62

>  <molecular_polarizability_avg>
55.21

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(O)CO[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=CC(O)=C3C(=O)CCC3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.47
1.00	-0.47
2.00	-0.47
3.00	-0.47
4.00	-0.47
5.00	-0.47
6.00	-0.47
7.00	-0.52
8.00	-0.84
9.00	-1.75
10.00	-3.13
11.00	-4.60
12.00	-6.27
13.00	-8.74
14.00	-12.20

>  <Balaba_index>
1.25

>  <Harary_index>
183.68

>  <hyper_Wiener_index>
34225

>  <Platt_index>
182

>  <Randic_index>
22.44

>  <Szeged_index>
8966

>  <Wiener_index>
6192

>  <Wiener_polarity>
72

>  <vdwaals_surface_area>
757.43

>  <Accessible_Surface_Area>
693.10

>  <ASA_positive>
495.97

>  <ASA_negative>
197.13

>  <ASA_hydrophobic>
365.37

>  <ASA_polar>
327.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.64
9.00	-1.48
10.00	-2.68
11.00	-3.69
12.00	-5.02
13.00	-6.71
14.00	-8.15

>  <isoelectric_point>
2.60

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.12
8.00	30.61
9.00	31.28
10.00	31.97
11.00	32.70
12.00	33.80
13.00	35.54
14.00	37.02

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	9.99
7.00	9.88
8.00	9.39
9.00	8.72
10.00	8.03
11.00	7.30
12.00	6.20
13.00	4.46
14.00	2.98

>  <refractivity>
134.28

>  <resonant_structures>
5

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
12

>  <chain_bonds>
20

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
73

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;0;1;0;1;0;1;0;1;1;1;0;1;0;1;0;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
130.03

>  <maximal_proj_radius>
7.87

>  <minimal_proj_area>
85.28

>  <minimal_proj_radius>
6.78

$$$$
PE000113
  Mrv0541 05091615082D          

 37 39  0  0  0  0            999 V2000
   -1.7859   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    1.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293   -2.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9294   -3.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2149   -4.1166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5004   -3.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5004   -2.8790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7859   -2.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -4.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -4.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -4.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -3.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -4.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -4.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589   -3.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428   -2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  1 27  1  0  0  0  0
  3 17  1  0  0  0  0
  5 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000113

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1.3.5-7.16.18-24.26-30H.2.4.8H2/t16-.18-.19+.20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=AONTYURQWYQJNQ-QNDFHXLGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.34399329253739

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
452.13186161

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O11

>  <JCHEM_IUPAC>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
0.27

>  <JCHEM_LOGP>
0.6739071176666663

>  <ALOGPS_LOGS>
-2.50

>  <JCHEM_MASS>
452.4087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.293278065094755

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.88447707790438

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346304827

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
107.83259999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2.4-dihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3.4-dihydroxyphenyl)propan-1-one

>  <mass>
452.41

>  <empirical_formula>
C21H24O11

>  <atomic_composition_%w>
C (55.75%) - H (5.35%) - O (38.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
213.06

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.67

>  <topological_PSA>
197.37

>  <molecular_polarizability>
42.34

>  <molecular_polarizability_avg>
43.31

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.67
1.00	0.67
2.00	0.67
3.00	0.67
4.00	0.67
5.00	0.67
6.00	0.67
7.00	0.62
8.00	0.30
9.00	-0.60
10.00	-1.98
11.00	-3.44
12.00	-4.98
13.00	-6.98
14.00	-9.73

>  <Balaba_index>
1.54

>  <Harary_index>
130.00

>  <hyper_Wiener_index>
13740

>  <Platt_index>
128

>  <Randic_index>
16.83

>  <Szeged_index>
4413

>  <Wiener_index>
3041

>  <Wiener_polarity>
55

>  <vdwaals_surface_area>
591.50

>  <Accessible_Surface_Area>
572.96

>  <ASA_positive>
402.15

>  <ASA_negative>
170.81

>  <ASA_hydrophobic>
299.84

>  <ASA_polar>
273.12

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.62
9.00	-1.29
10.00	-1.96
11.00	-2.67
12.00	-3.72
13.00	-5.15
14.00	-6.25

>  <isoelectric_point>
2.55

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.01
7.00	22.12
8.00	22.61
9.00	23.28
10.00	23.97
11.00	24.66
12.00	25.52
13.00	26.93
14.00	28.13

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.88
8.00	7.39
9.00	6.72
10.00	6.03
11.00	5.34
12.00	4.48
13.00	3.07
14.00	1.87

>  <refractivity>
107.83

>  <resonant_structures>
5

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
56

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
111.82

>  <maximal_proj_radius>
7.89

>  <minimal_proj_area>
61.80

>  <minimal_proj_radius>
6.29

$$$$
PE000115
  Mrv0541 05091615092D          

 21 22  0  0  0  0            999 V2000
   -1.0711   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000115

>  <SMILES>
OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1.3.5-7.16-17.19-21H.2.4H2

>  <INCHI_KEY>
InChIKey=CNABJBYLQABXJR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.683472574665196

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
290.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
1.78

>  <JCHEM_LOGP>
3.591975211

>  <ALOGPS_LOGS>
-3.17

>  <JCHEM_MASS>
290.2681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.29249481784025

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.990926669881854

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6084188280217626

>  <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

>  <JCHEM_REFRACTIVITY>
75.68820000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.96e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <mass>
290.27

>  <empirical_formula>
C15H14O6

>  <atomic_composition_%w>
C (62.07%) - H (4.86%) - O (33.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.71

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
3.59

>  <topological_PSA>
118.22

>  <molecular_polarizability>
28.59

>  <molecular_polarizability_avg>
28.68

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1

>  <logD>
0.00	3.59
1.00	3.59
2.00	3.59
3.00	3.59
4.00	3.59
5.00	3.59
6.00	3.59
7.00	3.55
8.00	3.28
9.00	2.40
10.00	0.97
11.00	-0.63
12.00	-2.23
13.00	-3.69
14.00	-4.60

>  <Balaba_index>
1.72

>  <Harary_index>
69.07

>  <hyper_Wiener_index>
3715

>  <Platt_index>
62

>  <Randic_index>
9.88

>  <Szeged_index>
1462

>  <Wiener_index>
1006

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
384.44

>  <Accessible_Surface_Area>
464.90

>  <ASA_positive>
317.83

>  <ASA_negative>
147.07

>  <ASA_hydrophobic>
260.69

>  <ASA_polar>
204.21

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.56
9.00	-1.28
10.00	-2.01
11.00	-2.84
12.00	-3.88
13.00	-4.73
14.00	-4.97

>  <isoelectric_point>
2.38

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.09
8.00	12.54
9.00	13.27
10.00	14.02
11.00	14.78
12.00	15.64
13.00	16.56
14.00	16.94

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	4.99
7.00	4.91
8.00	4.46
9.00	3.73
10.00	2.98
11.00	2.22
12.00	1.36
13.00	0.44
14.00	0.06

>  <refractivity>
75.69

>  <resonant_structures>
4

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
78.56

>  <maximal_proj_radius>
7.61

>  <minimal_proj_area>
39.32

>  <minimal_proj_radius>
4.07

$$$$
119258
  Mrv0541 05091615112D          

 32 35  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
 17  2  1  6  0  0  0
 12  3  1  1  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000116

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7.15.17-26.28-29H.1H3/t7-.15-.17+.18+.19+.20-.21-/m0/s1

>  <INCHI_KEY>
InChIKey=ZROGCCBNZBKLEL-MPRHSVQHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.71050743110793

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
450.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O11

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.79

>  <JCHEM_LOGP>
1.0924585889999998

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
450.3928

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.203045045793013

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.796495167936313

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

>  <JCHEM_POLAR_SURFACE_AREA>
186.37

>  <JCHEM_REFRACTIVITY>
105.4785

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.64e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
astilbin

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
450.39

>  <empirical_formula>
C21H22O11

>  <atomic_composition_%w>
C (56%) - H (4.92%) - O (39.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
188.06

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
1.09

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.70

>  <molecular_polarizability_avg>
42.73

>  <rotatable_bonds>
3

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	1.09
1.00	1.09
2.00	1.09
3.00	1.09
4.00	1.09
5.00	1.09
6.00	1.09
7.00	1.03
8.00	0.67
9.00	-0.30
10.00	-1.73
11.00	-3.28
12.00	-4.82
13.00	-6.66
14.00	-9.21

>  <Balaba_index>
1.58

>  <Harary_index>
137.77

>  <hyper_Wiener_index>
10390

>  <Platt_index>
106

>  <Randic_index>
15.08

>  <Szeged_index>
4684

>  <Wiener_index>
2677

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
561.55

>  <Accessible_Surface_Area>
570.47

>  <ASA_positive>
385.55

>  <ASA_negative>
184.92

>  <ASA_hydrophobic>
311.65

>  <ASA_polar>
258.81

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.68
9.00	-1.36
10.00	-2.07
11.00	-2.82
12.00	-3.74
13.00	-5.07
14.00	-6.02

>  <isoelectric_point>
2.39

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.02
7.00	22.14
8.00	22.67
9.00	23.35
10.00	24.09
11.00	24.81
12.00	25.55
13.00	26.91
14.00	27.94

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.98
7.00	6.86
8.00	6.33
9.00	5.65
10.00	4.91
11.00	4.19
12.00	3.45
13.00	2.09
14.00	1.06

>  <refractivity>
105.48

>  <resonant_structures>
5

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;0;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
102.73

>  <maximal_proj_radius>
7.43

>  <minimal_proj_area>
62.49

>  <minimal_proj_radius>
6.62

$$$$
10185
  Mrv0541 05091615122D          

 22 24  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000117

>  <SMILES>
OC1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5.14-19.21H/t14?.15-/m1/s1

>  <INCHI_KEY>
InChIKey=CXQWRCVTCMQVQX-YSSOQSIOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.19475886555032

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
304.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O7

>  <JCHEM_IUPAC>
(2R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
1.07

>  <JCHEM_LOGP>
1.8163842679999997

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
304.2516

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.203184334331684

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.797970949544667

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8780806442623392

>  <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

>  <JCHEM_REFRACTIVITY>
74.60890000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.16e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
304.25

>  <empirical_formula>
C15H12O7

>  <atomic_composition_%w>
C (59.21%) - H (3.98%) - O (36.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
114.18

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
1.82

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.61

>  <molecular_polarizability_avg>
28.19

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.82
1.00	1.82
2.00	1.82
3.00	1.82
4.00	1.82
5.00	1.82
6.00	1.81
7.00	1.75
8.00	1.39
9.00	0.43
10.00	-1.00
11.00	-2.55
12.00	-4.05
13.00	-5.67
14.00	-7.51

>  <Balaba_index>
1.74

>  <Harary_index>
79.35

>  <hyper_Wiener_index>
3199

>  <Platt_index>
72

>  <Randic_index>
10.38

>  <Szeged_index>
1846

>  <Wiener_index>
986

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
365.73

>  <Accessible_Surface_Area>
413.07

>  <ASA_positive>
266.64

>  <ASA_negative>
146.44

>  <ASA_hydrophobic>
195.99

>  <ASA_polar>
217.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.68
9.00	-1.36
10.00	-2.07
11.00	-2.80
12.00	-3.60
13.00	-4.57
14.00	-4.94

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.02
7.00	14.14
8.00	14.67
9.00	15.35
10.00	16.09
11.00	16.80
12.00	17.46
13.00	18.49
14.00	18.93

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	4.98
7.00	4.86
8.00	4.33
9.00	3.65
10.00	2.91
11.00	2.20
12.00	1.54
13.00	0.51
14.00	0.07

>  <refractivity>
74.61

>  <resonant_structures>
5

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.15

>  <maximal_proj_radius>
5.95

>  <minimal_proj_area>
45.26

>  <minimal_proj_radius>
5.28

$$$$
5317046
  Mrv0541 05091615132D          

 31 34  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  6  0  0  0
 16  2  1  6  0  0  0
 11  3  1  1  0  0  0
 12  4  1  1  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000118

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8.15.17-25.27-28H.1H3/t8-.15?.17+.18+.19?.20-.21-/m0/s1

>  <INCHI_KEY>
InChIKey=VQUPQWGKORWZII-UXTZWZSCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.72958563789747

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
434.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O10

>  <JCHEM_IUPAC>
(3R)-5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
1.3960239106666659

>  <ALOGPS_LOGS>
-2.17

>  <JCHEM_MASS>
434.3934

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.441876459906222

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.804241945445436

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

>  <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

>  <JCHEM_REFRACTIVITY>
103.4976

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.97e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R)-5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(3R)-5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
434.39

>  <empirical_formula>
C21H22O10

>  <atomic_composition_%w>
C (58.06%) - H (5.1%) - O (36.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
201.38

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.40

>  <topological_PSA>
166.14

>  <molecular_polarizability>
41.03

>  <molecular_polarizability_avg>
41.73

>  <rotatable_bonds>
3

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)C1O

>  <logD>
0.00	1.40
1.00	1.40
2.00	1.40
3.00	1.40
4.00	1.40
5.00	1.40
6.00	1.39
7.00	1.33
8.00	0.98
9.00	0.09
10.00	-1.21
11.00	-2.78
12.00	-4.40
13.00	-5.90
14.00	-7.66

>  <Balaba_index>
1.38

>  <Harary_index>
131.25

>  <hyper_Wiener_index>
9495

>  <Platt_index>
102

>  <Randic_index>
14.67

>  <Szeged_index>
4340

>  <Wiener_index>
2472

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
555.34

>  <Accessible_Surface_Area>
551.73

>  <ASA_positive>
377.14

>  <ASA_negative>
174.59

>  <ASA_hydrophobic>
328.02

>  <ASA_polar>
223.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.65
9.00	-1.23
10.00	-1.98
11.00	-2.74
12.00	-3.40
13.00	-4.30
14.00	-5.05

>  <isoelectric_point>
2.40

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.02
7.00	20.14
8.00	20.64
9.00	21.22
10.00	22.00
11.00	22.78
12.00	23.37
13.00	24.22
14.00	24.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.98
7.00	5.86
8.00	5.36
9.00	4.78
10.00	4.00
11.00	3.22
12.00	2.63
13.00	1.78
14.00	1.01

>  <refractivity>
103.50

>  <resonant_structures>
5

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;0;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
103.27

>  <maximal_proj_radius>
7.12

>  <minimal_proj_area>
62.30

>  <minimal_proj_radius>
5.58

$$$$
PE000119
  Mrv0541 05091615142D          

 33 36  0  0  0  0            999 V2000
   -2.6185   -3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    2.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651    2.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -0.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -2.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2509   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -0.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7216   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    0.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000119

>  <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6.14.17-27.29-30H.1H3

>  <INCHI_KEY>
InChIKey=QMGYCEQXKDMHDB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.4405503227028

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
466.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.80

>  <JCHEM_LOGP>
0.7888932673333328

>  <ALOGPS_LOGS>
-1.98

>  <JCHEM_MASS>
466.3922

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.854949915169335

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.773200594103849

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
107.45939999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
466.39

>  <empirical_formula>
C21H22O12

>  <atomic_composition_%w>
C (54.08%) - H (4.75%) - O (41.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
216.09

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.79

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.38

>  <molecular_polarizability_avg>
43.44

>  <rotatable_bonds>
3

>  <SMILES_format>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.79
1.00	0.79
2.00	0.79
3.00	0.79
4.00	0.79
5.00	0.79
6.00	0.78
7.00	0.72
8.00	0.33
9.00	-0.79
10.00	-2.38
11.00	-4.07
12.00	-6.05
13.00	-8.21
14.00	-10.39

>  <Balaba_index>
1.56

>  <Harary_index>
144.55

>  <hyper_Wiener_index>
11295

>  <Platt_index>
110

>  <Randic_index>
15.49

>  <Szeged_index>
5034

>  <Wiener_index>
2886

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
577.18

>  <Accessible_Surface_Area>
556.98

>  <ASA_positive>
381.04

>  <ASA_negative>
175.93

>  <ASA_hydrophobic>
271.32

>  <ASA_polar>
285.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.16
8.00	-0.76
9.00	-1.58
10.00	-2.16
11.00	-2.93
12.00	-4.15
13.00	-5.79
14.00	-6.97

>  <isoelectric_point>
2.36

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.02
7.00	24.15
8.00	24.74
9.00	25.58
10.00	26.25
11.00	27.28
12.00	28.28
13.00	29.24
14.00	30.19

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.98
7.00	7.85
8.00	7.26
9.00	6.42
10.00	5.75
11.00	4.72
12.00	3.72
13.00	2.76
14.00	1.81

>  <refractivity>
107.46

>  <resonant_structures>
5

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;0;0;1;1;0;1;1;1;0;0;1;1;1;1;1;2;1;1;1;1;2;1;1;0;1;1;1;0;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
104.78

>  <maximal_proj_radius>
7.23

>  <minimal_proj_area>
66.55

>  <minimal_proj_radius>
5.52

$$$$
3035567
  Mrv0541 05091615152D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16  2  1  6  0  0  0
 18  2  1  1  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000120

>  <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5.13.15.17-27.29-30H.6H2/t13-.15-.17+.18-.19+.20-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=FVQOMEDMFUMIMO-FHVPTPGYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.41045238241467

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
466.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O12

>  <JCHEM_IUPAC>
(2S.3S)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.02

>  <JCHEM_LOGP>
0.045548622333333136

>  <ALOGPS_LOGS>
-1.98

>  <JCHEM_MASS>
466.3922

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.20303248744766

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.7964946755663735

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083713221519

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
107.0222

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S.3S)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
466.39

>  <empirical_formula>
C21H22O12

>  <atomic_composition_%w>
C (54.08%) - H (4.75%) - O (41.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
212.46

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.05

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.39

>  <molecular_polarizability_avg>
44.40

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.05
1.00	0.05
2.00	0.05
3.00	0.05
4.00	0.05
5.00	0.04
6.00	0.04
7.00	-0.02
8.00	-0.38
9.00	-1.34
10.00	-2.77
11.00	-4.33
12.00	-5.87
13.00	-7.75
14.00	-10.41

>  <Balaba_index>
1.54

>  <Harary_index>
143.79

>  <hyper_Wiener_index>
11532

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
5050

>  <Wiener_index>
2914

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
572.48

>  <Accessible_Surface_Area>
595.23

>  <ASA_positive>
411.29

>  <ASA_negative>
183.94

>  <ASA_hydrophobic>
295.50

>  <ASA_polar>
299.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.68
9.00	-1.36
10.00	-2.07
11.00	-2.84
12.00	-3.87
13.00	-5.25
14.00	-6.27

>  <isoelectric_point>
2.50

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.02
7.00	24.14
8.00	24.67
9.00	25.35
10.00	26.09
11.00	26.81
12.00	27.57
13.00	28.97
14.00	30.14

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.98
7.00	7.86
8.00	7.33
9.00	6.65
10.00	5.91
11.00	5.19
12.00	4.43
13.00	3.03
14.00	1.86

>  <refractivity>
107.02

>  <resonant_structures>
5

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;1;1;0;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
107.75

>  <maximal_proj_radius>
7.58

>  <minimal_proj_area>
70.87

>  <minimal_proj_radius>
7.07

$$$$
161557
  Mrv0541 05091615162D          

 23 25  0  0  1  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000121

>  <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4.14-20.22H/t14-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=KJXSIXMJHKAJOD-LSDHHAIUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.196997813769535

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
320.05321736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O8

>  <JCHEM_IUPAC>
(2R.3R)-3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.89

>  <JCHEM_LOGP>
1.5128189463333332

>  <ALOGPS_LOGS>
-2.43

>  <JCHEM_MASS>
320.251

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.855124186886146

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.7745995562702435

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8780807193980733

>  <JCHEM_POLAR_SURFACE_AREA>
147.68

>  <JCHEM_REFRACTIVITY>
76.58980000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.20e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(+)-dihydromyricetin

>  <IUPAC_name>
(2R.3R)-3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
320.25

>  <empirical_formula>
C15H12O8

>  <atomic_composition_%w>
C (56.26%) - H (3.78%) - O (39.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
110.59

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.51

>  <topological_PSA>
147.68

>  <molecular_polarizability>
29.28

>  <molecular_polarizability_avg>
29.20

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	1.51
1.00	1.51
2.00	1.51
3.00	1.51
4.00	1.51
5.00	1.51
6.00	1.51
7.00	1.45
8.00	1.05
9.00	-0.06
10.00	-1.62
11.00	-3.04
12.00	-4.12
13.00	-4.71
14.00	-4.85

>  <Balaba_index>
1.69

>  <Harary_index>
85.02

>  <hyper_Wiener_index>
3638

>  <Platt_index>
76

>  <Randic_index>
10.79

>  <Szeged_index>
2048

>  <Wiener_index>
1104

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
375.16

>  <Accessible_Surface_Area>
420.53

>  <ASA_positive>
269.18

>  <ASA_negative>
151.35

>  <ASA_hydrophobic>
167.70

>  <ASA_polar>
252.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.16
8.00	-0.76
9.00	-1.57
10.00	-2.16
11.00	-2.93
12.00	-4.10
13.00	-5.27
14.00	-5.87

>  <isoelectric_point>
2.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.02
7.00	16.15
8.00	16.74
9.00	17.58
10.00	18.25
11.00	19.27
12.00	20.19
13.00	20.83
14.00	21.17

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.98
7.00	5.85
8.00	5.26
9.00	4.42
10.00	3.75
11.00	2.73
12.00	1.81
13.00	1.17
14.00	0.83

>  <refractivity>
76.59

>  <resonant_structures>
5

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.92

>  <maximal_proj_radius>
6.24

>  <minimal_proj_area>
44.18

>  <minimal_proj_radius>
5.37

$$$$
122850
  Mrv0541 05091615172D          

 21 23  0  0  1  0            999 V2000
    5.2223    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -0.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  8  2  1  6  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000122

>  <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6.14-18.20H/t14-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=PADQINQHPQKXNL-LSDHHAIUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.407104845768664

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
288.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O6

>  <JCHEM_IUPAC>
(2R.3R)-3.5.7-trihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
1.23

>  <JCHEM_LOGP>
2.1199495896666667

>  <ALOGPS_LOGS>
-2.47

>  <JCHEM_MASS>
288.2522

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.442035187523903

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.805744017181739

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.87808056916482

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
72.62800000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
9.69e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(+)-dihydrokaempferol

>  <IUPAC_name>
(2R.3R)-3.5.7-trihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
288.25

>  <empirical_formula>
C15H12O6

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
116.62

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.12

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.95

>  <molecular_polarizability_avg>
27.41

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=C(O)C=C1

>  <logD>
0.00	2.12
1.00	2.12
2.00	2.12
3.00	2.12
4.00	2.12
5.00	2.12
6.00	2.11
7.00	2.06
8.00	1.71
9.00	0.82
10.00	-0.49
11.00	-2.05
12.00	-3.63
13.00	-4.91
14.00	-5.97

>  <Balaba_index>
1.50

>  <Harary_index>
73.94

>  <hyper_Wiener_index>
2770

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1650

>  <Wiener_index>
872

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
355.94

>  <Accessible_Surface_Area>
409.97

>  <ASA_positive>
257.50

>  <ASA_negative>
152.47

>  <ASA_hydrophobic>
224.14

>  <ASA_polar>
185.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.65
9.00	-1.23
10.00	-1.98
11.00	-2.72
12.00	-3.27
13.00	-3.82
14.00	-3.98

>  <isoelectric_point>
2.03

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.02
7.00	12.14
8.00	12.64
9.00	13.22
10.00	14.00
11.00	14.76
12.00	15.28
13.00	15.82
14.00	15.98

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.98
7.00	3.86
8.00	3.36
9.00	2.78
10.00	2.00
11.00	1.24
12.00	0.72
13.00	0.18
14.00	0.02

>  <refractivity>
72.63

>  <resonant_structures>
5

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
73.47

>  <maximal_proj_radius>
5.97

>  <minimal_proj_area>
45.91

>  <minimal_proj_radius>
5.37

$$$$
9064
  Mrv0541 05091615182D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000124

>  <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5.13.15-20H.6H2/t13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.887279048326214

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
290.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O6

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.795107015333333

>  <ALOGPS_LOGS>
-2.65

>  <JCHEM_MASS>
290.2681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.624022697297182

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.00457381362944

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
73.99970000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
catechol (+)

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
290.27

>  <empirical_formula>
C15H14O6

>  <atomic_composition_%w>
C (62.07%) - H (4.86%) - O (33.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.47

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
1.80

>  <topological_PSA>
110.38

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
27.89

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

>  <logD>
0.00	1.80
1.00	1.80
2.00	1.80
3.00	1.80
4.00	1.80
5.00	1.80
6.00	1.79
7.00	1.79
8.00	1.75
9.00	1.45
10.00	0.24
11.00	-1.76
12.00	-3.64
13.00	-5.02
14.00	-6.33

>  <Balaba_index>
1.45

>  <Harary_index>
73.26

>  <hyper_Wiener_index>
2918

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1682

>  <Wiener_index>
894

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
369.40

>  <Accessible_Surface_Area>
404.68

>  <ASA_positive>
263.66

>  <ASA_negative>
141.02

>  <ASA_hydrophobic>
223.44

>  <ASA_polar>
181.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.83
11.00	-2.73
12.00	-3.25
13.00	-3.87
14.00	-4.43

>  <isoelectric_point>
2.81

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.09
9.00	12.66
10.00	13.79
11.00	14.61
12.00	15.13
13.00	15.76
14.00	16.41

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.91
9.00	4.34
10.00	3.21
11.00	2.39
12.00	1.87
13.00	1.24
14.00	0.59

>  <refractivity>
74.00

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
70.55

>  <maximal_proj_radius>
5.73

>  <minimal_proj_area>
50.62

>  <minimal_proj_radius>
5.13

$$$$
72276
  Mrv0541 05091615192D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000125

>  <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5.13.15-20H.6H2/t13-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=PFTAWBLQPZVEMU-UKRRQHHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.119427857885263

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
290.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O6

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.795107015333333

>  <ALOGPS_LOGS>
-2.65

>  <JCHEM_MASS>
290.2681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.624022697297182

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.00457381362944

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
73.99970000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
epicatechin

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
290.27

>  <empirical_formula>
C15H14O6

>  <atomic_composition_%w>
C (62.07%) - H (4.86%) - O (33.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
85.87

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
1.80

>  <topological_PSA>
110.38

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
28.12

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

>  <logD>
0.00	1.80
1.00	1.80
2.00	1.80
3.00	1.80
4.00	1.80
5.00	1.80
6.00	1.79
7.00	1.79
8.00	1.75
9.00	1.45
10.00	0.24
11.00	-1.76
12.00	-3.64
13.00	-5.02
14.00	-6.33

>  <Balaba_index>
1.45

>  <Harary_index>
73.26

>  <hyper_Wiener_index>
2918

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1682

>  <Wiener_index>
894

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
371.29

>  <Accessible_Surface_Area>
404.52

>  <ASA_positive>
266.35

>  <ASA_negative>
138.17

>  <ASA_hydrophobic>
222.41

>  <ASA_polar>
182.10

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.83
11.00	-2.73
12.00	-3.25
13.00	-3.87
14.00	-4.43

>  <isoelectric_point>
2.81

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.09
9.00	12.66
10.00	13.79
11.00	14.61
12.00	15.13
13.00	15.76
14.00	16.41

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.91
9.00	4.34
10.00	3.21
11.00	2.39
12.00	1.87
13.00	1.24
14.00	0.59

>  <refractivity>
74.00

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
74.54

>  <maximal_proj_radius>
6.27

>  <minimal_proj_area>
44.76

>  <minimal_proj_radius>
5.16

$$$$
65084
  Mrv0541 05091615202D          

 22 24  0  0  1  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  6  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000126

>  <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4.12.15-21H.5H2/t12-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=XMOCLSLCDHWDHP-SWLSCSKDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.856067218991814

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
306.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O7

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
0.71

>  <JCHEM_LOGP>
1.4915416936666661

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
306.2675

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.513028720443094

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.72853264053892

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2949984309607405

>  <JCHEM_POLAR_SURFACE_AREA>
130.61

>  <JCHEM_REFRACTIVITY>
75.9806

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
8.71e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(+)-gallocatechin

>  <IUPAC_name>
(2R.3S)-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
306.27

>  <empirical_formula>
C15H14O7

>  <atomic_composition_%w>
C (58.82%) - H (4.61%) - O (36.57%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.47

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
6

>  <logP>
1.49

>  <topological_PSA>
130.61

>  <molecular_polarizability>
29.08

>  <molecular_polarizability_avg>
28.86

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

>  <logD>
0.00	1.49
1.00	1.49
2.00	1.49
3.00	1.49
4.00	1.49
5.00	1.49
6.00	1.49
7.00	1.48
8.00	1.42
9.00	0.96
10.00	-0.42
11.00	-2.55
12.00	-4.86
13.00	-6.57
14.00	-7.51

>  <Balaba_index>
1.70

>  <Harary_index>
78.78

>  <hyper_Wiener_index>
3329

>  <Platt_index>
72

>  <Randic_index>
10.36

>  <Szeged_index>
1872

>  <Wiener_index>
1005

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
379.38

>  <Accessible_Surface_Area>
412.86

>  <ASA_positive>
266.47

>  <ASA_negative>
146.39

>  <ASA_hydrophobic>
194.72

>  <ASA_polar>
218.14

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.20
9.00	-0.95
10.00	-1.97
11.00	-2.81
12.00	-3.54
13.00	-4.45
14.00	-5.34

>  <isoelectric_point>
2.67

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.02
8.00	14.17
9.00	14.88
10.00	15.95
11.00	17.08
12.00	17.85
13.00	18.09
14.00	18.67

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.98
8.00	5.83
9.00	5.12
10.00	4.05
11.00	2.92
12.00	2.15
13.00	1.91
14.00	1.33

>  <refractivity>
75.98

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
72.38

>  <maximal_proj_radius>
6.06

>  <minimal_proj_area>
52.10

>  <minimal_proj_radius>
5.17

$$$$
72277
  Mrv0541 05091615212D          

 22 24  0  0  1  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000127

>  <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4.12.15-21H.5H2/t12-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=XMOCLSLCDHWDHP-IUODEOHRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.160812788170265

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
306.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O7

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
0.71

>  <JCHEM_LOGP>
1.4915416936666661

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
306.2675

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.513028720443094

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.72853264053892

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2949984309607405

>  <JCHEM_POLAR_SURFACE_AREA>
130.61

>  <JCHEM_REFRACTIVITY>
75.9806

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
8.71e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin

>  <IUPAC_name>
(2R.3R)-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
306.27

>  <empirical_formula>
C15H14O7

>  <atomic_composition_%w>
C (58.82%) - H (4.61%) - O (36.57%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.08

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
6

>  <logP>
1.49

>  <topological_PSA>
130.61

>  <molecular_polarizability>
29.08

>  <molecular_polarizability_avg>
29.16

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

>  <logD>
0.00	1.49
1.00	1.49
2.00	1.49
3.00	1.49
4.00	1.49
5.00	1.49
6.00	1.49
7.00	1.48
8.00	1.42
9.00	0.96
10.00	-0.42
11.00	-2.55
12.00	-4.86
13.00	-6.57
14.00	-7.51

>  <Balaba_index>
1.70

>  <Harary_index>
78.78

>  <hyper_Wiener_index>
3329

>  <Platt_index>
72

>  <Randic_index>
10.36

>  <Szeged_index>
1872

>  <Wiener_index>
1005

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
379.65

>  <Accessible_Surface_Area>
410.49

>  <ASA_positive>
266.07

>  <ASA_negative>
144.42

>  <ASA_hydrophobic>
195.22

>  <ASA_polar>
215.27

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.20
9.00	-0.95
10.00	-1.97
11.00	-2.81
12.00	-3.54
13.00	-4.45
14.00	-5.34

>  <isoelectric_point>
2.67

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.02
8.00	14.17
9.00	14.88
10.00	15.95
11.00	17.08
12.00	17.85
13.00	18.09
14.00	18.67

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.98
8.00	5.83
9.00	5.12
10.00	4.05
11.00	2.92
12.00	2.15
13.00	1.91
14.00	1.33

>  <refractivity>
75.98

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.71

>  <maximal_proj_radius>
6.84

>  <minimal_proj_area>
41.62

>  <minimal_proj_radius>
5.01

$$$$
15689618
  Mrv0541 05091615222D          

 32 35  0  0  1  0            999 V2000
    5.6655    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5368   -0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -4.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082   -2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -2.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7890   -3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000128

>  <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7.17.21.23-29H.8H2/t17-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=LVJJFMLUMNSUFN-LAUBAEHRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.89399626892037

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
442.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O10

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-3.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-5-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
2.8494117846666667

>  <ALOGPS_LOGS>
-4.02

>  <JCHEM_MASS>
442.3723

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.987152363107674

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.01157312406504

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.299613887414006

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
109.7644

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.19e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
catechin 5-O-gallate

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-3.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-5-yl 3.4.5-trihydroxybenzoate

>  <mass>
442.37

>  <empirical_formula>
C22H18O10

>  <atomic_composition_%w>
C (59.73%) - H (4.1%) - O (36.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
151.75

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
7

>  <logP>
2.85

>  <topological_PSA>
177.14

>  <molecular_polarizability>
41.89

>  <molecular_polarizability_avg>
41.89

>  <rotatable_bonds>
4

>  <SMILES_format>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	2.85
1.00	2.85
2.00	2.85
3.00	2.85
4.00	2.85
5.00	2.85
6.00	2.85
7.00	2.81
8.00	2.54
9.00	1.51
10.00	-0.49
11.00	-2.61
12.00	-4.27
13.00	-5.79
14.00	-7.71

>  <Balaba_index>
1.39

>  <Harary_index>
132.56

>  <hyper_Wiener_index>
13879

>  <Platt_index>
104

>  <Randic_index>
15.13

>  <Szeged_index>
5186

>  <Wiener_index>
3026

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
539.74

>  <Accessible_Surface_Area>
576.20

>  <ASA_positive>
365.11

>  <ASA_negative>
211.09

>  <ASA_hydrophobic>
282.58

>  <ASA_polar>
293.62

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.65
9.00	-1.80
10.00	-2.79
11.00	-3.20
12.00	-4.12
13.00	-5.41
14.00	-6.41

>  <isoelectric_point>
2.33

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.01
7.00	18.09
8.00	18.57
9.00	19.62
10.00	20.73
11.00	21.33
12.00	22.04
13.00	22.92
14.00	24.12

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.91
8.00	6.43
9.00	5.38
10.00	4.27
11.00	3.67
12.00	2.96
13.00	2.08
14.00	0.88

>  <refractivity>
109.76

>  <resonant_structures>
5

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
18

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
112.60

>  <maximal_proj_radius>
8.69

>  <minimal_proj_area>
55.48

>  <minimal_proj_radius>
5.17

$$$$
65064
  Mrv0541 05091615232D          

 33 36  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000129

>  <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6.18.21.23-30H.7H2/t18-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=WMBWREPUVVBILR-WIYYLYMNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.26637447589941

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
458.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O11

>  <JCHEM_IUPAC>
(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.38

>  <JCHEM_LOGP>
3.0761455773333326

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
458.3717

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.719241714639649

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
111.74529999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin gallate

>  <IUPAC_name>
(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
458.37

>  <empirical_formula>
C22H18O11

>  <atomic_composition_%w>
C (57.65%) - H (3.96%) - O (38.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
110.91

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
8

>  <logP>
3.08

>  <topological_PSA>
197.37

>  <molecular_polarizability>
42.63

>  <molecular_polarizability_avg>
43.27

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.08
6.00	3.07
7.00	3.03
8.00	2.73
9.00	1.50
10.00	-0.86
11.00	-3.57
12.00	-6.38
13.00	-8.75
14.00	-10.17

>  <Balaba_index>
1.47

>  <Harary_index>
141.03

>  <hyper_Wiener_index>
12756

>  <Platt_index>
108

>  <Randic_index>
15.54

>  <Szeged_index>
5168

>  <Wiener_index>
3056

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
550.47

>  <Accessible_Surface_Area>
600.10

>  <ASA_positive>
380.52

>  <ASA_negative>
219.59

>  <ASA_hydrophobic>
265.49

>  <ASA_polar>
334.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.77
9.00	-2.11
10.00	-3.21
11.00	-4.13
12.00	-5.41
13.00	-6.92
14.00	-7.81

>  <isoelectric_point>
1.48

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.10
8.00	20.65
9.00	21.96
10.00	23.17
11.00	24.54
12.00	25.72
13.00	26.14
14.00	26.84

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.90
8.00	7.35
9.00	6.04
10.00	4.83
11.00	3.46
12.00	2.28
13.00	1.86
14.00	1.16

>  <refractivity>
111.75

>  <resonant_structures>
5

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
18

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
112.19

>  <maximal_proj_radius>
8.50

>  <minimal_proj_area>
70.51

>  <minimal_proj_radius>
5.90

$$$$
114777
  Mrv0541 05091615242D          

 42 47  0  0  1  0            999 V2000
    7.7638   -0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640   -0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    0.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    3.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    2.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648    3.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -1.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    3.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2080   -2.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496   -3.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    0.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3350   -0.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3626    0.2922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0637    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.4152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3255   -1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7543   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0119   -2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5001   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4759   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -2.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968   -2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -2.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    0.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
 14  3  1  1  0  0  0
 17  4  1  1  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 36  2  0  0  0  0
 11 39  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 16 19  1  0  0  0  0
 16 28  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  2  0  0  0  0
 24 27  1  0  0  0  0
 24 34  2  0  0  0  0
 25 35  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  2  0  0  0  0
 27 37  2  0  0  0  0
 28 31  1  0  0  0  0
 29 36  1  0  0  0  0
 30 31  2  0  0  0  0
 32 36  1  0  0  0  0
 33 38  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000133

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7.21-22.28-33.35-37.39H.8-9H2.(H.34.38)/t21-.22-.28-.29-/m1/s1

>  <INCHI_KEY>
InChIKey=IPMYMEWFZKHGAX-ZKSIBHASSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.7718902688163

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
564.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H24O12

>  <JCHEM_IUPAC>
3.4.5-trihydroxy-1.8-bis[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-6-one

>  <ALOGPS_LOGP>
1.75

>  <JCHEM_LOGP>
0.7956242136666671

>  <ALOGPS_LOGS>
-3.44

>  <JCHEM_MASS>
564.4937

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.13575748214352

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.18952007505726

>  <JCHEM_PKA_STRONGEST_BASIC>
3.0518186575912787

>  <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

>  <JCHEM_REFRACTIVITY>
146.54199999999992

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.07e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
theaflavin

>  <IUPAC_name>
3.4.5-trihydroxy-1.8-bis[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-6-one

>  <mass>
564.49

>  <empirical_formula>
C29H24O12

>  <atomic_composition_%w>
C (61.7%) - H (4.29%) - O (34.01%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
256.45

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
0.80

>  <topological_PSA>
217.60

>  <molecular_polarizability>
54.09

>  <molecular_polarizability_avg>
55.77

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(OC2=C(C[C@H]1O)C(O)=CC(O)=C2)C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

>  <logD>
0.00	-1.97
1.00	-1.22
2.00	-0.29
3.00	0.47
4.00	0.75
5.00	0.79
6.00	0.79
7.00	0.77
8.00	0.57
9.00	-0.30
10.00	-2.37
11.00	-5.67
12.00	-9.02
13.00	-10.91
14.00	-11.48

>  <Balaba_index>
1.16

>  <Harary_index>
201.27

>  <hyper_Wiener_index>
23909

>  <Platt_index>
148

>  <Randic_index>
19.78

>  <Szeged_index>
9448

>  <Wiener_index>
5209

>  <Wiener_polarity>
85

>  <vdwaals_surface_area>
628.34

>  <Accessible_Surface_Area>
604.38

>  <ASA_positive>
387.08

>  <ASA_negative>
217.30

>  <ASA_hydrophobic>
292.06

>  <ASA_polar>
312.32

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.92
3.00	0.53
4.00	0.10
5.00	0.01
6.00	-0.01
7.00	-0.10
8.00	-0.70
9.00	-2.38
10.00	-4.61
11.00	-6.31
12.00	-6.92
13.00	-7.19
14.00	-8.03

>  <isoelectric_point>
5.52

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	23.00
1.00	23.01
2.00	23.08
3.00	23.47
4.00	23.90
5.00	23.99
6.00	24.01
7.00	24.06
8.00	24.44
9.00	25.40
10.00	26.82
11.00	28.22
12.00	29.10
13.00	29.72
14.00	29.96

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	9.99
2.00	9.92
3.00	9.53
4.00	9.10
5.00	9.01
6.00	8.99
7.00	8.94
8.00	8.56
9.00	7.60
10.00	6.18
11.00	4.78
12.00	3.90
13.00	3.28
14.00	3.04

>  <refractivity>
146.54

>  <resonant_structures>
4

>  <number_of_bonds>
70

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
24

>  <chain_bonds>
12

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
65

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
23

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
31

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;2;1;1;2;1;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
128.56

>  <maximal_proj_radius>
9.67

>  <minimal_proj_area>
59.77

>  <minimal_proj_radius>
5.31

$$$$
467321
  Mrv0541 05091615252D          

 53 59  0  0  1  0            999 V2000
    7.4769   -0.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6248   -0.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217   -0.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   -3.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6659    2.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    3.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606   -2.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    2.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -3.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -1.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7920    1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922   -0.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2112    1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1961   -0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9057   -0.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2056    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8961   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5045    0.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8058   -0.6399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4681    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4673   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609    1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1803   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9531    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118   -1.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3345   -0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0537   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7634   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7824    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4921    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8074    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 27  1  0  0  0  0
  2 21  1  0  0  0  0
  2 32  1  0  0  0  0
 18  3  1  6  0  0  0
  3 44  1  0  0  0  0
 22  4  1  6  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 40  1  0  0  0  0
 10 39  2  0  0  0  0
 11 43  1  0  0  0  0
 12 46  1  0  0  0  0
 13 44  2  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 53  1  1  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 31  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 34  2  0  0  0  0
 25 28  1  0  0  0  0
 25 33  2  0  0  0  0
 26 30  1  0  0  0  0
 27 38  2  0  0  0  0
 29 35  1  0  0  0  0
 29 37  2  0  0  0  0
 30 32  1  0  0  0  0
 30 40  2  0  0  0  0
 31 36  1  0  0  0  0
 32 42  2  0  0  0  0
 33 39  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  2  0  0  0  0
 37 39  1  0  0  0  0
 38 43  1  0  0  0  0
 40 45  1  0  0  0  0
 41 43  2  0  0  0  0
 42 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 46  2  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  2  0  0  0  0
 50 52  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000134

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9.26.29.34-35.37-42.44-46.48H.10-11H2.(H.43.47)/t26-.29-.34-.35-/m1/s1

>  <INCHI_KEY>
InChIKey=GPLOTACQBREROW-WQLSNUALSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.72050815263589

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
716.137734848

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H28O16

>  <JCHEM_IUPAC>
(2R.3R)-5.7-dihydroxy-2-{3.4.5-trihydroxy-6-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.60

>  <JCHEM_LOGP>
2.3802280973333323

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
716.5979

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.105230099717353

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.782788098420828

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8103986162689685

>  <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

>  <JCHEM_REFRACTIVITY>
182.3066999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.13e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-5.7-dihydroxy-2-{3.4.5-trihydroxy-6-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(2R.3R)-5.7-dihydroxy-2-{3.4.5-trihydroxy-6-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
716.60

>  <empirical_formula>
C36H28O16

>  <atomic_composition_%w>
C (60.34%) - H (3.94%) - O (35.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
286.47

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
11

>  <logP>
2.38

>  <topological_PSA>
284.36

>  <molecular_polarizability>
67.63

>  <molecular_polarizability_avg>
69.67

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

>  <logD>
0.00	-0.39
1.00	0.36
2.00	1.29
3.00	2.05
4.00	2.33
5.00	2.37
6.00	2.37
7.00	2.32
8.00	1.88
9.00	0.34
10.00	-2.14
11.00	-4.78
12.00	-7.17
13.00	-8.84
14.00	-9.57

>  <Balaba_index>
1.15

>  <Harary_index>
281.04

>  <hyper_Wiener_index>
51588

>  <Platt_index>
184

>  <Randic_index>
24.96

>  <Szeged_index>
17009

>  <Wiener_index>
9868

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
798.85

>  <Accessible_Surface_Area>
794.45

>  <ASA_positive>
503.52

>  <ASA_negative>
290.93

>  <ASA_hydrophobic>
360.55

>  <ASA_polar>
433.90

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.92
3.00	0.53
4.00	0.10
5.00	0.01
6.00	-0.03
7.00	-0.24
8.00	-1.48
9.00	-4.06
10.00	-6.16
11.00	-7.63
12.00	-8.67
13.00	-9.60
14.00	-10.40

>  <isoelectric_point>
5.32

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.02
7.00	30.15
8.00	30.94
9.00	32.22
10.00	33.12
11.00	34.07
12.00	35.06
13.00	35.89
14.00	36.58

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.98
7.00	10.85
8.00	10.06
9.00	8.78
10.00	7.88
11.00	6.93
12.00	5.94
13.00	5.11
14.00	4.42

>  <refractivity>
182.31

>  <resonant_structures>
20

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
30

>  <chain_bonds>
18

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
80

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
29

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
37

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;2;2;1;1;2;1;2;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
162.69

>  <maximal_proj_radius>
10.13

>  <minimal_proj_area>
86.42

>  <minimal_proj_radius>
8.24

$$$$
PE000135
  Mrv0541 05091615272D          

 52 58  0  0  0  0            999 V2000
   -1.3768    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    0.9379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7666    1.7629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4810    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    3.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9100    5.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    4.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -1.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -1.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9934   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790   -2.5250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4224   -1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -1.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355   -2.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
  9 12  1  1  0  0  0
 13 12  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 26 23  2  0  0  0  0
 23 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 37 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 45 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 42  2  0  0  0  0
 43 42  1  0  0  0  0
 49 43  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 45 52  1  6  0  0  0
 40 34  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000135

>  <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C(O)=C(O)C=C2[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9.26.29.34-35.37-42.44-46.48H.10-11H2.(H.43.47)/t26-.29-.34-.35-/m1/s1

>  <INCHI_KEY>
InChIKey=GPLOTACQBREROW-WQLSNUALSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
67.26829566847707

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
716.137734848

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H28O16

>  <JCHEM_IUPAC>
(2R.3R)-5.7-dihydroxy-2-{3.4.6-trihydroxy-5-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.03

>  <JCHEM_LOGP>
4.412867626333333

>  <ALOGPS_LOGS>
-3.76

>  <JCHEM_MASS>
716.5979

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.445976014232908

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.72413595366643

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5208530005404617

>  <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

>  <JCHEM_REFRACTIVITY>
180.03209999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.23e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-5.7-dihydroxy-2-{3.4.6-trihydroxy-5-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(2R.3R)-5.7-dihydroxy-2-{3.4.6-trihydroxy-5-oxo-8-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-1-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
716.60

>  <empirical_formula>
C36H28O16

>  <atomic_composition_%w>
C (60.34%) - H (3.94%) - O (35.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
265.05

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
11

>  <logP>
4.41

>  <topological_PSA>
284.36

>  <molecular_polarizability>
67.64

>  <molecular_polarizability_avg>
67.27

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC2=C(C=C(O)C(O)=C2C(=O)C(O)=C1)[C@H]1OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2

>  <logD>
0.00	4.41
1.00	4.41
2.00	4.41
3.00	4.41
4.00	4.41
5.00	4.41
6.00	4.40
7.00	4.33
8.00	3.83
9.00	2.19
10.00	-0.32
11.00	-3.08
12.00	-6.13
13.00	-9.20
14.00	-11.47

>  <Balaba_index>
1.15

>  <Harary_index>
281.04

>  <hyper_Wiener_index>
51588

>  <Platt_index>
178

>  <Randic_index>
24.60

>  <Szeged_index>
17009

>  <Wiener_index>
9868

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
829.76

>  <Accessible_Surface_Area>
728.88

>  <ASA_positive>
471.86

>  <ASA_negative>
257.01

>  <ASA_hydrophobic>
326.94

>  <ASA_polar>
401.93

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.89
3.00	0.44
4.00	0.07
5.00	0.00
6.00	-0.03
7.00	-0.25
8.00	-1.42
9.00	-3.63
10.00	-5.64
11.00	-7.37
12.00	-8.62
13.00	-9.57
14.00	-10.34

>  <isoelectric_point>
5.22

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.02
7.00	30.17
8.00	31.03
9.00	32.34
10.00	33.56
11.00	35.01
12.00	36.22
13.00	37.00
14.00	37.62

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.98
7.00	10.83
8.00	9.97
9.00	8.66
10.00	7.44
11.00	5.99
12.00	4.78
13.00	4.00
14.00	3.38

>  <refractivity>
180.03

>  <resonant_structures>
20

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
30

>  <chain_bonds>
18

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
80

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
29

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
37

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;0;1;1;2;2;1;1;0;0;0;0;0;1;0;1;1;1;1;1;0;0;0;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
143.63

>  <maximal_proj_radius>
8.01

>  <minimal_proj_area>
93.96

>  <minimal_proj_radius>
7.19

$$$$
5748168
  Mrv0541 05091615292D          

 64 71  0  0  1  0            999 V2000
    7.7640   -0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543    2.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2882   -3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    2.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -1.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -3.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    2.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843   -4.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065    5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642    5.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    6.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597   -4.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6117   -6.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0470   -5.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0543   -0.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3352   -0.8169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0639    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3256   -1.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469    0.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3263    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    1.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0121   -2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    2.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    2.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -2.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9132   -4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353    4.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546    5.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6308   -4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3421   -4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6181   -5.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3357   -5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6657   -0.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 32  1  0  0  0  0
  2 24  1  0  0  0  0
  2 36  1  0  0  0  0
 22  3  1  1  0  0  0
 26  4  1  1  0  0  0
  5 37  1  0  0  0  0
  5 50  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 44  1  0  0  0  0
 10 47  1  0  0  0  0
 10 51  1  0  0  0  0
 11 43  2  0  0  0  0
 12 49  1  0  0  0  0
 13 50  2  0  0  0  0
 14 51  2  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  6  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 23 35  2  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 38  2  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 30 40  2  0  0  0  0
 32 42  2  0  0  0  0
 33 37  1  0  0  0  0
 33 41  2  0  0  0  0
 34 36  1  0  0  0  0
 34 44  2  0  0  0  0
 35 39  1  0  0  0  0
 36 45  2  0  0  0  0
 37 39  2  0  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 41 43  1  0  0  0  0
 42 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 47  2  0  0  0  0
 48 49  2  0  0  0  0
 50 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 53 58  2  0  0  0  0
 53 59  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  2  0  0  0  0
 56 60  1  0  0  0  0
 57 60  2  0  0  0  0
 58 62  1  0  0  0  0
 59 61  2  0  0  0  0
 61 63  1  0  0  0  0
 62 63  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000136

>  <SMILES>
[H][C@@]1(OC2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(=O)C=C(C=C12)C1OC2=CC(O)=CC(O)=C2C[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11.30-31.39-40.44-50.52-56H.12-13H2.(H.51.57)/t30-.31-.39?.40-/m1/s1

>  <INCHI_KEY>
InChIKey=TUJOKWPTOVJHLY-JBJHRQGLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
84.75674917405254

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
868.148693464

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C43H32O20

>  <JCHEM_IUPAC>
1-[(2R.3R)-3.5-dihydroxy-7-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl]-3.5-dihydroxy-6-oxo-8-[(3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-4-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.35

>  <JCHEM_LOGP>
2.904233752333333

>  <ALOGPS_LOGS>
-4.03

>  <JCHEM_MASS>
868.7022

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.924948549774902

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.17589201435453

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9051019817642674

>  <JCHEM_POLAR_SURFACE_AREA>
351.12

>  <JCHEM_REFRACTIVITY>
218.07139999999984

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
8.09e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(2R.3R)-3.5-dihydroxy-7-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl]-2.9-dihydroxy-8-oxo-6-[(3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-1-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
1-[(2R.3R)-3.5-dihydroxy-7-(3.4.5-trihydroxybenzoyloxy)-3.4-dihydro-2H-1-benzopyran-2-yl]-3.5-dihydroxy-6-oxo-8-[(3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-4-yl 3.4.5-trihydroxybenzoate

>  <mass>
868.70

>  <empirical_formula>
C43H32O20

>  <atomic_composition_%w>
C (59.45%) - H (3.71%) - O (36.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
357.45

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
13

>  <logP>
2.90

>  <topological_PSA>
351.12

>  <molecular_polarizability>
81.03

>  <molecular_polarizability_avg>
84.78

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(OC2=C(C[C@H]1O)C(O)=CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)=C2)C1=CC(O)=C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C(=O)C=C(C=C12)C1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

>  <logD>
0.00	2.90
1.00	2.90
2.00	2.90
3.00	2.90
4.00	2.90
5.00	2.90
6.00	2.89
7.00	2.76
8.00	1.92
9.00	-0.22
10.00	-2.61
11.00	-4.50
12.00	-6.76
13.00	-9.35
14.00	-11.89

>  <Balaba_index>
0.95

>  <Harary_index>
360.81

>  <hyper_Wiener_index>
111187

>  <Platt_index>
220

>  <Randic_index>
30.14

>  <Szeged_index>
29465

>  <Wiener_index>
17574

>  <Wiener_polarity>
127

>  <vdwaals_surface_area>
966.84

>  <Accessible_Surface_Area>
966.37

>  <ASA_positive>
617.01

>  <ASA_negative>
349.36

>  <ASA_hydrophobic>
455.89

>  <ASA_polar>
510.48

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.92
3.00	0.53
4.00	0.10
5.00	0.01
6.00	-0.05
7.00	-0.38
8.00	-1.43
9.00	-2.64
10.00	-4.31
11.00	-5.71
12.00	-7.55
13.00	-9.60
14.00	-11.70

>  <isoelectric_point>
5.17

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.04
7.00	36.32
8.00	37.54
9.00	38.73
10.00	39.13
11.00	39.96
12.00	41.29
13.00	42.25
14.00	43.37

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	12.96
7.00	12.68
8.00	11.46
9.00	10.27
10.00	9.87
11.00	9.04
12.00	7.71
13.00	6.75
14.00	5.63

>  <refractivity>
218.07

>  <resonant_structures>
110

>  <number_of_bonds>
102

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
36

>  <chain_bonds>
24

>  <number_of_ring_bonds>
46

>  <number_of_atoms>
95

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
35

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
8

>  <C_rings>
6

>  <atom_in_ring>
43

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;2;1;1;2;1;2;2;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
189.24

>  <maximal_proj_radius>
12.42

>  <minimal_proj_area>
110.15

>  <minimal_proj_radius>
9.76

$$$$
5276890
  Mrv0541 05091615302D          

 33 36  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000137

>  <SMILES>
OC1=CC(O)=C2C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6.18.21.23-30H.7H2/t18-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=WMBWREPUVVBILR-GHTZIAJQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.27733557130232

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
458.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O11

>  <JCHEM_IUPAC>
(2R.3S)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.38

>  <JCHEM_LOGP>
3.0761455773333326

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
458.3717

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.719241714639649

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
111.74529999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
gallocatechin 3-O-gallate

>  <IUPAC_name>
(2R.3S)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
458.37

>  <empirical_formula>
C22H18O11

>  <atomic_composition_%w>
C (57.65%) - H (3.96%) - O (38.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
107.21

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
8

>  <logP>
3.08

>  <topological_PSA>
197.37

>  <molecular_polarizability>
42.63

>  <molecular_polarizability_avg>
42.21

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.08
6.00	3.07
7.00	3.03
8.00	2.73
9.00	1.50
10.00	-0.86
11.00	-3.57
12.00	-6.38
13.00	-8.75
14.00	-10.17

>  <Balaba_index>
1.47

>  <Harary_index>
141.03

>  <hyper_Wiener_index>
12756

>  <Platt_index>
108

>  <Randic_index>
15.54

>  <Szeged_index>
5168

>  <Wiener_index>
3056

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
548.69

>  <Accessible_Surface_Area>
573.13

>  <ASA_positive>
364.43

>  <ASA_negative>
208.69

>  <ASA_hydrophobic>
247.26

>  <ASA_polar>
325.87

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.77
9.00	-2.11
10.00	-3.21
11.00	-4.13
12.00	-5.41
13.00	-6.92
14.00	-7.81

>  <isoelectric_point>
1.48

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.10
8.00	20.65
9.00	21.96
10.00	23.17
11.00	24.54
12.00	25.72
13.00	26.14
14.00	26.84

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.90
8.00	7.35
9.00	6.04
10.00	4.83
11.00	3.46
12.00	2.28
13.00	1.86
14.00	1.16

>  <refractivity>
111.75

>  <resonant_structures>
5

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
18

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
108.98

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
64.48

>  <minimal_proj_radius>
6.38

$$$$
1203
  Mrv0541 05091615312D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000138

>  <SMILES>
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5.13.15-20H.6H2

>  <INCHI_KEY>
InChIKey=PFTAWBLQPZVEMU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.705070946069558

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
290.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O6

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.795107015333333

>  <ALOGPS_LOGS>
-2.65

>  <JCHEM_MASS>
290.2681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.624022697297182

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.00457381362944

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
73.99970000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(-)-catechol

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
290.27

>  <empirical_formula>
C15H14O6

>  <atomic_composition_%w>
C (62.07%) - H (4.86%) - O (33.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
77.82

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
1.80

>  <topological_PSA>
110.38

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
28.71

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

>  <logD>
0.00	1.80
1.00	1.80
2.00	1.80
3.00	1.80
4.00	1.80
5.00	1.80
6.00	1.79
7.00	1.79
8.00	1.75
9.00	1.45
10.00	0.24
11.00	-1.76
12.00	-3.64
13.00	-5.02
14.00	-6.33

>  <Balaba_index>
1.45

>  <Harary_index>
73.26

>  <hyper_Wiener_index>
2918

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1682

>  <Wiener_index>
894

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
370.04

>  <Accessible_Surface_Area>
419.97

>  <ASA_positive>
274.59

>  <ASA_negative>
145.38

>  <ASA_hydrophobic>
241.56

>  <ASA_polar>
178.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.83
11.00	-2.73
12.00	-3.25
13.00	-3.87
14.00	-4.43

>  <isoelectric_point>
2.81

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.09
9.00	12.66
10.00	13.79
11.00	14.61
12.00	15.13
13.00	15.76
14.00	16.41

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.91
9.00	4.34
10.00	3.21
11.00	2.39
12.00	1.87
13.00	1.24
14.00	0.59

>  <refractivity>
74.00

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.34

>  <maximal_proj_radius>
7.13

>  <minimal_proj_area>
40.00

>  <minimal_proj_radius>
4.12

$$$$
PE000139
  Mrv0541 05091615322D          

 32 35  0  0  0  0            999 V2000
   -2.1435    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 27  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000139

>  <SMILES>
OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7.19.21.23-29H.8H2

>  <INCHI_KEY>
InChIKey=LSHVYAFMTMFKBA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.85326705740488

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
442.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O10

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
3.379710899

>  <ALOGPS_LOGS>
-4.00

>  <JCHEM_MASS>
442.3723

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.896944163374

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.032279820119552

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387089123

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
109.7644

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.43e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
epicatechin gallate

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
442.37

>  <empirical_formula>
C22H18O10

>  <atomic_composition_%w>
C (59.73%) - H (4.1%) - O (36.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.37

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
7

>  <logP>
3.38

>  <topological_PSA>
177.14

>  <molecular_polarizability>
41.96

>  <molecular_polarizability_avg>
42.84

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1

>  <logD>
0.00	3.38
1.00	3.38
2.00	3.38
3.00	3.38
4.00	3.38
5.00	3.38
6.00	3.38
7.00	3.34
8.00	3.07
9.00	1.99
10.00	-0.20
11.00	-2.78
12.00	-5.16
13.00	-7.20
14.00	-8.99

>  <Balaba_index>
1.49

>  <Harary_index>
134.34

>  <hyper_Wiener_index>
11769

>  <Platt_index>
104

>  <Randic_index>
15.13

>  <Szeged_index>
4812

>  <Wiener_index>
2839

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
540.91

>  <Accessible_Surface_Area>
590.24

>  <ASA_positive>
377.55

>  <ASA_negative>
212.69

>  <ASA_hydrophobic>
297.08

>  <ASA_polar>
293.16

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.66
9.00	-1.91
10.00	-3.14
11.00	-4.03
12.00	-5.09
13.00	-6.35
14.00	-6.90

>  <isoelectric_point>
1.51

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.01
7.00	18.09
8.00	18.57
9.00	19.74
10.00	21.01
11.00	22.07
12.00	23.00
13.00	23.81
14.00	24.59

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.91
8.00	6.43
9.00	5.26
10.00	3.99
11.00	2.93
12.00	2.00
13.00	1.19
14.00	0.41

>  <refractivity>
109.76

>  <resonant_structures>
5

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
18

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;2;1;0;1;2;1;1;1;1;0;1;0;0;1;0;1;1;1;1;1;0;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
118.59

>  <maximal_proj_radius>
8.65

>  <minimal_proj_area>
58.36

>  <minimal_proj_radius>
6.35

$$$$
PE000140
  Mrv0541 05091615332D          

 31 34  0  0  0  0            999 V2000
   -0.3297   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000140

>  <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C(O)=O)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5.15.20.22-23.25-26.28H.6H2.(H.24.27)(H.29.30)

>  <INCHI_KEY>
InChIKey=SDSXQESYQIRNNR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.78574483341397

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
428.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H16O10

>  <JCHEM_IUPAC>
3.4.6-trihydroxy-5-oxo-1-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

>  <ALOGPS_LOGP>
1.48

>  <JCHEM_LOGP>
2.1043858883333333

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
428.3457

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.398562508456319

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3388254995890745

>  <JCHEM_PKA_STRONGEST_BASIC>
2.5957582670492148

>  <JCHEM_POLAR_SURFACE_AREA>
184.98

>  <JCHEM_REFRACTIVITY>
107.04589999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.2.8-trihydroxy-9-oxo-4-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid

>  <IUPAC_name>
3.4.6-trihydroxy-5-oxo-1-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

>  <mass>
428.35

>  <empirical_formula>
C21H16O10

>  <atomic_composition_%w>
C (58.88%) - H (3.76%) - O (37.35%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.02

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
1.56

>  <topological_PSA>
184.98

>  <molecular_polarizability>
39.66

>  <molecular_polarizability_avg>
40.79

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1CC2=C(O)C=C(O)C=C2OC1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	-0.56
1.00	0.24
2.00	1.13
3.00	1.56
4.00	1.07
5.00	0.16
6.00	-0.74
7.00	-1.33
8.00	-1.72
9.00	-2.59
10.00	-4.07
11.00	-6.18
12.00	-8.70
13.00	-11.12
14.00	-12.93

>  <Balaba_index>
1.44

>  <Harary_index>
134.41

>  <hyper_Wiener_index>
8863

>  <Platt_index>
104

>  <Randic_index>
14.58

>  <Szeged_index>
4196

>  <Wiener_index>
2377

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
478.50

>  <Accessible_Surface_Area>
498.70

>  <ASA_positive>
292.89

>  <ASA_negative>
205.81

>  <ASA_hydrophobic>
203.82

>  <ASA_polar>
294.88

>  <charge_distribution>
0.00	1.00
1.00	0.97
2.00	0.72
3.00	-0.18
4.00	-0.86
5.00	-0.99
6.00	-1.01
7.00	-1.10
8.00	-1.56
9.00	-2.31
10.00	-3.41
11.00	-4.60
12.00	-5.41
13.00	-5.97
14.00	-6.45

>  <isoelectric_point>
2.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	19.00
1.00	19.02
2.00	19.22
3.00	20.03
4.00	20.81
5.00	20.98
6.00	21.01
7.00	21.09
8.00	21.54
9.00	22.23
10.00	23.26
11.00	24.50
12.00	25.34
13.00	25.95
14.00	26.45

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.98
2.00	7.78
3.00	6.97
4.00	6.19
5.00	6.02
6.00	5.99
7.00	5.91
8.00	5.46
9.00	4.77
10.00	3.74
11.00	2.50
12.00	1.66
13.00	1.05
14.00	0.55

>  <refractivity>
107.05

>  <resonant_structures>
17

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
18

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
47

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
17

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;1;0;0;1;2;1;1;0;0;0;1;2;2;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
113.12

>  <maximal_proj_radius>
7.85

>  <minimal_proj_area>
56.62

>  <minimal_proj_radius>
5.96

$$$$
PE000141
  Mrv0541 05091615342D          

 31 34  0  0  0  0            999 V2000
   -0.3297   -3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    2.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -2.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    3.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000141

>  <SMILES>
OC1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C(O)=O)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5.15.20.22-23.25-26.28H.6H2.(H.24.27)(H.29.30)

>  <INCHI_KEY>
InChIKey=SDSXQESYQIRNNR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.78574483341397

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
428.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H16O10

>  <JCHEM_IUPAC>
3.4.6-trihydroxy-5-oxo-1-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

>  <ALOGPS_LOGP>
1.48

>  <JCHEM_LOGP>
2.1043858883333333

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
428.3457

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.398562508456319

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3388254995890745

>  <JCHEM_PKA_STRONGEST_BASIC>
2.5957582670492148

>  <JCHEM_POLAR_SURFACE_AREA>
184.98

>  <JCHEM_REFRACTIVITY>
107.04589999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.2.8-trihydroxy-9-oxo-4-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)benzo[7]annulene-6-carboxylic acid

>  <IUPAC_name>
3.4.6-trihydroxy-5-oxo-1-(3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid

>  <mass>
428.35

>  <empirical_formula>
C21H16O10

>  <atomic_composition_%w>
C (58.88%) - H (3.76%) - O (37.35%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.02

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
1.56

>  <topological_PSA>
184.98

>  <molecular_polarizability>
39.66

>  <molecular_polarizability_avg>
40.79

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1CC2=C(O)C=C(O)C=C2OC1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	-0.56
1.00	0.24
2.00	1.13
3.00	1.56
4.00	1.07
5.00	0.16
6.00	-0.74
7.00	-1.33
8.00	-1.72
9.00	-2.59
10.00	-4.07
11.00	-6.18
12.00	-8.70
13.00	-11.12
14.00	-12.93

>  <Balaba_index>
1.44

>  <Harary_index>
134.41

>  <hyper_Wiener_index>
8863

>  <Platt_index>
104

>  <Randic_index>
14.58

>  <Szeged_index>
4196

>  <Wiener_index>
2377

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
478.50

>  <Accessible_Surface_Area>
498.70

>  <ASA_positive>
292.89

>  <ASA_negative>
205.81

>  <ASA_hydrophobic>
203.82

>  <ASA_polar>
294.88

>  <charge_distribution>
0.00	1.00
1.00	0.97
2.00	0.72
3.00	-0.18
4.00	-0.86
5.00	-0.99
6.00	-1.01
7.00	-1.10
8.00	-1.56
9.00	-2.31
10.00	-3.41
11.00	-4.60
12.00	-5.41
13.00	-5.97
14.00	-6.45

>  <isoelectric_point>
2.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	19.00
1.00	19.02
2.00	19.22
3.00	20.03
4.00	20.81
5.00	20.98
6.00	21.01
7.00	21.09
8.00	21.54
9.00	22.23
10.00	23.26
11.00	24.50
12.00	25.34
13.00	25.95
14.00	26.45

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.98
2.00	7.78
3.00	6.97
4.00	6.19
5.00	6.02
6.00	5.99
7.00	5.91
8.00	5.46
9.00	4.77
10.00	3.74
11.00	2.50
12.00	1.66
13.00	1.05
14.00	0.55

>  <refractivity>
107.05

>  <resonant_structures>
17

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
18

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
47

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
17

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;1;0;0;1;2;1;1;0;0;0;1;2;2;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
113.12

>  <maximal_proj_radius>
7.85

>  <minimal_proj_area>
56.62

>  <minimal_proj_radius>
5.96

$$$$
PE000142
  Mrv0541 05091615352D          

 42 46  0  0  0  0            999 V2000
    0.5643   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3024   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -0.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    1.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    2.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064   -0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972   -3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    3.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    2.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    0.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617    2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274    2.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    1.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 34 41  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000142

>  <SMILES>
OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7.21.26.29-32.34-35.37H.8H2.(H.33.36)(H.38.39)

>  <INCHI_KEY>
InChIKey=RQTWDINIJYBFNS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.6087252255197

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
580.085305348

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H20O14

>  <JCHEM_IUPAC>
1-{5.7-dihydroxy-3-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl}-3.4.6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid

>  <ALOGPS_LOGP>
2.61

>  <JCHEM_LOGP>
3.6889897719999993

>  <ALOGPS_LOGS>
-3.76

>  <JCHEM_MASS>
580.45

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.905852194003312

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567415070140757

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.833999131392974

>  <JCHEM_POLAR_SURFACE_AREA>
251.73999999999995

>  <JCHEM_REFRACTIVITY>
142.8106

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.98e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-{5.7-dihydroxy-3-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl}-1.2.8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid

>  <IUPAC_name>
1-[5.7-dihydroxy-3-(3.4.5-trihydroxybenzoyloxy)-3.4-dihydro-2H-1-benzopyran-2-yl]-3.4.6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid

>  <mass>
580.45

>  <empirical_formula>
C28H20O14

>  <atomic_composition_%w>
C (57.94%) - H (3.47%) - O (38.59%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
197.58

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
3.69

>  <topological_PSA>
251.74

>  <molecular_polarizability>
53.22

>  <molecular_polarizability_avg>
54.61

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(=O)C1=CC2=C(C=C(O)C(O)=C2C(=O)C(O)=C1)C1OC2=CC(O)=CC(O)=C2CC1OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	3.69
1.00	3.68
2.00	3.64
3.00	3.37
4.00	2.61
5.00	1.65
6.00	0.76
7.00	0.20
8.00	-0.40
9.00	-1.96
10.00	-4.25
11.00	-6.54
12.00	-8.86
13.00	-11.36
14.00	-13.46

>  <Balaba_index>
1.33

>  <Harary_index>
206.26

>  <hyper_Wiener_index>
24571

>  <Platt_index>
140

>  <Randic_index>
19.76

>  <Szeged_index>
9151

>  <Wiener_index>
5481

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
650.76

>  <Accessible_Surface_Area>
664.31

>  <ASA_positive>
392.29

>  <ASA_negative>
272.02

>  <ASA_hydrophobic>
264.55

>  <ASA_polar>
399.77

>  <charge_distribution>
0.00	1.00
1.00	0.98
2.00	0.85
3.00	0.14
4.00	-0.75
5.00	-0.97
6.00	-1.03
7.00	-1.25
8.00	-2.21
9.00	-3.45
10.00	-4.67
11.00	-5.95
12.00	-7.27
13.00	-8.40
14.00	-8.90

>  <isoelectric_point>
3.13

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.10
3.00	26.52
4.00	26.92
5.00	26.99
6.00	27.02
7.00	27.17
8.00	27.99
9.00	29.18
10.00	30.24
11.00	31.25
12.00	32.25
13.00	33.00
14.00	33.62

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.99
2.00	8.90
3.00	8.48
4.00	8.08
5.00	8.01
6.00	7.98
7.00	7.83
8.00	7.01
9.00	5.82
10.00	4.76
11.00	3.75
12.00	2.75
13.00	2.00
14.00	1.38

>  <refractivity>
142.81

>  <resonant_structures>
85

>  <number_of_bonds>
66

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
24

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
62

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
23

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;1;0;0;1;2;1;1;0;0;0;0;0;1;2;2;1;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
128.66

>  <maximal_proj_radius>
8.13

>  <minimal_proj_area>
80.72

>  <minimal_proj_radius>
6.95

$$$$
PE000143
  Mrv0541 05091615362D          

 54 60  0  0  0  0            999 V2000
   -2.9975   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    3.0768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0969    3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.1605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5277   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -2.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -5.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -5.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -5.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581   -5.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -1.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  2  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 34  1  6  0  0  0
 29 51  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 45 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 21 53  1  1  0  0  0
 29 54  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000143

>  <SMILES>
[H][C@]1(O)CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9.26.29.34-35.37-42.44-46.48H.10-11H2.(H.43.47)/t26-.29-.34?.35?/m0/s1

>  <INCHI_KEY>
InChIKey=KMJPKUVSXFVQGZ-QUWMGRMQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.23659721125338

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
716.137734848

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H28O16

>  <JCHEM_IUPAC>
(3S)-5.7-dihydroxy-2-{3.4.6-trihydroxy-5-oxo-1-[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.02

>  <JCHEM_LOGP>
4.412867626333333

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
716.5979

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.425540011618818

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.723329958929746

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5471138921472773

>  <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

>  <JCHEM_REFRACTIVITY>
180.03210000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.21e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-5.7-dihydroxy-2-{1.2.8-trihydroxy-9-oxo-4-[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(3S)-5.7-dihydroxy-2-{3.4.6-trihydroxy-5-oxo-1-[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
716.60

>  <empirical_formula>
C36H28O16

>  <atomic_composition_%w>
C (60.34%) - H (3.94%) - O (35.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
254.93

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
11

>  <logP>
4.41

>  <topological_PSA>
284.36

>  <molecular_polarizability>
67.64

>  <molecular_polarizability_avg>
69.24

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(O)CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

>  <logD>
0.00	4.41
1.00	4.41
2.00	4.41
3.00	4.41
4.00	4.41
5.00	4.41
6.00	4.40
7.00	4.33
8.00	3.83
9.00	2.18
10.00	-0.34
11.00	-3.12
12.00	-6.17
13.00	-9.23
14.00	-11.49

>  <Balaba_index>
1.14

>  <Harary_index>
280.52

>  <hyper_Wiener_index>
52206

>  <Platt_index>
190

>  <Randic_index>
25.27

>  <Szeged_index>
17097

>  <Wiener_index>
9923

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
831.20

>  <Accessible_Surface_Area>
785.94

>  <ASA_positive>
512.28

>  <ASA_negative>
273.66

>  <ASA_hydrophobic>
365.34

>  <ASA_polar>
420.61

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.89
3.00	0.44
4.00	0.07
5.00	0.00
6.00	-0.03
7.00	-0.25
8.00	-1.43
9.00	-3.64
10.00	-5.69
11.00	-7.42
12.00	-8.63
13.00	-9.59
14.00	-10.39

>  <isoelectric_point>
5.22

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.02
7.00	30.17
8.00	31.03
9.00	32.34
10.00	33.58
11.00	35.02
12.00	36.22
13.00	37.00
14.00	37.62

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.98
7.00	10.83
8.00	9.97
9.00	8.66
10.00	7.42
11.00	5.98
12.00	4.78
13.00	4.00
14.00	3.38

>  <refractivity>
180.03

>  <resonant_structures>
20

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
30

>  <chain_bonds>
18

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
80

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
29

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
37

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;2;2;1;0;1;0;1;1;0;1;0;1;1;1;1;2;2;1;1;0;1;0;1;1;0;1;1;1;2;2;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
179.38

>  <maximal_proj_radius>
10.73

>  <minimal_proj_area>
78.23

>  <minimal_proj_radius>
7.32

$$$$
PE000144
  Mrv0541 05091615382D          

 35 38  0  0  0  0            999 V2000
   -2.5824   -0.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674   -0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    0.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4390   -0.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2754    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044    1.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    1.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -1.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    0.3759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 10 22  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 26 33  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 34  1  6  0  0  0
 10 35  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000144

>  <SMILES>
[H][C@]1(CC2=C(O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O)OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6.18.21.23-30H.7H2/t18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.966736307973036

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
458.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O11

>  <JCHEM_IUPAC>
(2S.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.38

>  <JCHEM_LOGP>
3.0761455773333326

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
458.3717

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.719241714639649

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
111.74529999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
gallocatechin gallate

>  <IUPAC_name>
(2S.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
458.37

>  <empirical_formula>
C22H18O11

>  <atomic_composition_%w>
C (57.65%) - H (3.96%) - O (38.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
156.71

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
8

>  <logP>
3.08

>  <topological_PSA>
197.37

>  <molecular_polarizability>
42.63

>  <molecular_polarizability_avg>
42.81

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=C(O[C@@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O)OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.08
6.00	3.07
7.00	3.03
8.00	2.73
9.00	1.50
10.00	-0.86
11.00	-3.57
12.00	-6.38
13.00	-8.75
14.00	-10.17

>  <Balaba_index>
1.47

>  <Harary_index>
141.03

>  <hyper_Wiener_index>
12756

>  <Platt_index>
120

>  <Randic_index>
16.25

>  <Szeged_index>
5168

>  <Wiener_index>
3056

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
556.56

>  <Accessible_Surface_Area>
580.61

>  <ASA_positive>
363.54

>  <ASA_negative>
217.07

>  <ASA_hydrophobic>
254.57

>  <ASA_polar>
326.04

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.77
9.00	-2.11
10.00	-3.21
11.00	-4.13
12.00	-5.41
13.00	-6.92
14.00	-7.81

>  <isoelectric_point>
1.48

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.10
8.00	20.65
9.00	21.96
10.00	23.17
11.00	24.54
12.00	25.72
13.00	26.14
14.00	26.84

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.90
8.00	7.35
9.00	6.04
10.00	4.83
11.00	3.46
12.00	2.28
13.00	1.86
14.00	1.16

>  <refractivity>
111.75

>  <resonant_structures>
5

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
18

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;1;0;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
109.17

>  <maximal_proj_radius>
7.57

>  <minimal_proj_area>
71.87

>  <minimal_proj_radius>
7.11

$$$$
199472
  Mrv0541 05091615392D          

 33 36  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
 12  2  1  1  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  8 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000145

>  <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6.18.21.23-30H.7H2/t18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.810186424858

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
458.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O11

>  <JCHEM_IUPAC>
(2S.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.38

>  <JCHEM_LOGP>
3.0761455773333326

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
458.3717

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.719241714639649

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.992993558286566

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.423934990004846

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
111.74529999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
gallocatechin gallate

>  <IUPAC_name>
(2S.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
458.37

>  <empirical_formula>
C22H18O11

>  <atomic_composition_%w>
C (57.65%) - H (3.96%) - O (38.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.77

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
8

>  <logP>
3.08

>  <topological_PSA>
197.37

>  <molecular_polarizability>
42.63

>  <molecular_polarizability_avg>
43.81

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.08
6.00	3.07
7.00	3.03
8.00	2.73
9.00	1.50
10.00	-0.86
11.00	-3.57
12.00	-6.38
13.00	-8.75
14.00	-10.17

>  <Balaba_index>
1.47

>  <Harary_index>
141.03

>  <hyper_Wiener_index>
12756

>  <Platt_index>
108

>  <Randic_index>
15.54

>  <Szeged_index>
5168

>  <Wiener_index>
3056

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
551.32

>  <Accessible_Surface_Area>
591.06

>  <ASA_positive>
374.89

>  <ASA_negative>
216.18

>  <ASA_hydrophobic>
267.42

>  <ASA_polar>
323.64

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.77
9.00	-2.11
10.00	-3.21
11.00	-4.13
12.00	-5.41
13.00	-6.92
14.00	-7.81

>  <isoelectric_point>
1.48

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.10
8.00	20.65
9.00	21.96
10.00	23.17
11.00	24.54
12.00	25.72
13.00	26.14
14.00	26.84

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.90
8.00	7.35
9.00	6.04
10.00	4.83
11.00	3.46
12.00	2.28
13.00	1.86
14.00	1.16

>  <refractivity>
111.75

>  <resonant_structures>
5

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
18

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
119.54

>  <maximal_proj_radius>
8.40

>  <minimal_proj_area>
57.43

>  <minimal_proj_radius>
6.78

$$$$
6419835
  Mrv0541 05091615402D          

 32 35  0  0  1  0            999 V2000
    6.3799    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000146

>  <SMILES>
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7.19.21.23-29H.8H2/t19-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=LSHVYAFMTMFKBA-CTNGQTDRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.83888114235951

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
442.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O10

>  <JCHEM_IUPAC>
(2S.3R)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
3.379710899

>  <ALOGPS_LOGS>
-4.00

>  <JCHEM_MASS>
442.3723

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.896944163374

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.032279820119552

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387089123

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
109.7644

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.43e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ent-catechin 3-O-gallate

>  <IUPAC_name>
(2S.3R)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
442.37

>  <empirical_formula>
C22H18O10

>  <atomic_composition_%w>
C (59.73%) - H (4.1%) - O (36.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.42

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
7

>  <logP>
3.38

>  <topological_PSA>
177.14

>  <molecular_polarizability>
41.96

>  <molecular_polarizability_avg>
42.84

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

>  <logD>
0.00	3.38
1.00	3.38
2.00	3.38
3.00	3.38
4.00	3.38
5.00	3.38
6.00	3.38
7.00	3.34
8.00	3.07
9.00	1.99
10.00	-0.20
11.00	-2.78
12.00	-5.16
13.00	-7.20
14.00	-8.99

>  <Balaba_index>
1.49

>  <Harary_index>
134.34

>  <hyper_Wiener_index>
11769

>  <Platt_index>
104

>  <Randic_index>
15.13

>  <Szeged_index>
4812

>  <Wiener_index>
2839

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
540.64

>  <Accessible_Surface_Area>
590.98

>  <ASA_positive>
377.51

>  <ASA_negative>
213.47

>  <ASA_hydrophobic>
298.69

>  <ASA_polar>
292.29

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.66
9.00	-1.91
10.00	-3.14
11.00	-4.03
12.00	-5.09
13.00	-6.35
14.00	-6.90

>  <isoelectric_point>
1.51

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.01
7.00	18.09
8.00	18.57
9.00	19.74
10.00	21.01
11.00	22.07
12.00	23.00
13.00	23.81
14.00	24.59

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.91
8.00	6.43
9.00	5.26
10.00	3.99
11.00	2.93
12.00	2.00
13.00	1.19
14.00	0.41

>  <refractivity>
109.76

>  <resonant_structures>
5

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
18

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
120.24

>  <maximal_proj_radius>
8.60

>  <minimal_proj_area>
56.39

>  <minimal_proj_radius>
6.48

$$$$
182232
  Mrv0541 05091615412D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000147

>  <SMILES>
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5.13.15-20H.6H2/t13-.15-/m0/s1

>  <INCHI_KEY>
InChIKey=PFTAWBLQPZVEMU-ZFWWWQNUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.705070946069558

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
290.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O6

>  <JCHEM_IUPAC>
(2S.3S)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.795107015333333

>  <ALOGPS_LOGS>
-2.65

>  <JCHEM_MASS>
290.2681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.624022697297182

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.00457381362944

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.289719332242856

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
73.99970000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2S.3S)-2-(3.4-dihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
290.27

>  <empirical_formula>
C15H14O6

>  <atomic_composition_%w>
C (62.07%) - H (4.86%) - O (33.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
77.82

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
1.80

>  <topological_PSA>
110.38

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
28.71

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C=C(O)C=C2O

>  <logD>
0.00	1.80
1.00	1.80
2.00	1.80
3.00	1.80
4.00	1.80
5.00	1.80
6.00	1.79
7.00	1.79
8.00	1.75
9.00	1.45
10.00	0.24
11.00	-1.76
12.00	-3.64
13.00	-5.02
14.00	-6.33

>  <Balaba_index>
1.45

>  <Harary_index>
73.26

>  <hyper_Wiener_index>
2918

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1682

>  <Wiener_index>
894

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
370.04

>  <Accessible_Surface_Area>
419.97

>  <ASA_positive>
274.59

>  <ASA_negative>
145.38

>  <ASA_hydrophobic>
241.56

>  <ASA_polar>
178.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.83
11.00	-2.73
12.00	-3.25
13.00	-3.87
14.00	-4.43

>  <isoelectric_point>
2.81

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.09
9.00	12.66
10.00	13.79
11.00	14.61
12.00	15.13
13.00	15.76
14.00	16.41

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.91
9.00	4.34
10.00	3.21
11.00	2.39
12.00	1.87
13.00	1.24
14.00	0.59

>  <refractivity>
74.00

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.34

>  <maximal_proj_radius>
7.13

>  <minimal_proj_area>
40.00

>  <minimal_proj_radius>
4.12

$$$$
5317057
  Mrv0541 05091615422D          

 33 36  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.6672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7215    0.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9740    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  6  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  1  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000148

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3.5.13-14.16-19.21-30H.4.6H2/t13-.14-.16+.17+.18-.19-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=XWDHVYPMZCGHNM-FNJMPTQDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.10841226790791

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
452.13186161

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O11

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2S.3R.4R.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
-0.70

>  <JCHEM_LOGP>
-0.9622138896666665

>  <ALOGPS_LOGS>
-2.06

>  <JCHEM_MASS>
452.4087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.47187485897998

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.886283320556059

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2923341574081633

>  <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

>  <JCHEM_REFRACTIVITY>
107.11799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.94e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2S.3R.4R.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2S.3R.4R.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
452.41

>  <empirical_formula>
C21H24O11

>  <atomic_composition_%w>
C (55.75%) - H (5.35%) - O (38.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
225.13

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
9

>  <logP>
-0.96

>  <topological_PSA>
200.53

>  <molecular_polarizability>
42.11

>  <molecular_polarizability_avg>
43.11

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	-0.96
1.00	-0.96
2.00	-0.96
3.00	-0.96
4.00	-0.96
5.00	-0.96
6.00	-0.96
7.00	-0.97
8.00	-1.02
9.00	-1.40
10.00	-2.76
11.00	-4.85
12.00	-6.70
13.00	-8.48
14.00	-11.13

>  <Balaba_index>
1.59

>  <Harary_index>
138.66

>  <hyper_Wiener_index>
10542

>  <Platt_index>
112

>  <Randic_index>
15.49

>  <Szeged_index>
4765

>  <Wiener_index>
2676

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
572.83

>  <Accessible_Surface_Area>
505.41

>  <ASA_positive>
363.55

>  <ASA_negative>
141.87

>  <ASA_hydrophobic>
259.97

>  <ASA_polar>
245.45

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.18
9.00	-1.00
10.00	-2.09
11.00	-2.87
12.00	-3.62
13.00	-5.13
14.00	-6.74

>  <isoelectric_point>
3.01

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.01
8.00	22.12
9.00	22.80
10.00	23.94
11.00	24.74
12.00	25.36
13.00	26.72
14.00	28.28

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.99
8.00	8.88
9.00	8.20
10.00	7.06
11.00	6.26
12.00	5.64
13.00	4.28
14.00	2.72

>  <refractivity>
107.12

>  <resonant_structures>
1

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;2;2;1;1;1;0;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
104.87

>  <maximal_proj_radius>
6.77

>  <minimal_proj_area>
65.08

>  <minimal_proj_radius>
6.12

$$$$
PE000149
  Mrv0541 05091615432D          

 43 48  0  0  0  0            999 V2000
   -2.9975   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    0.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    2.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113    3.0768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0969    3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    4.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -1.1605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5277   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856    0.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9567   -2.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -1.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 34  1  6  0  0  0
 29 41  1  1  0  0  0
 21 42  1  1  0  0  0
 29 43  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000149

>  <SMILES>
[H][C@]1(O)CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@]1([H])O)C(O)=CC(O)=C3)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7.21-22.28-33.35-37.39H.8-9H2.(H.34.38)/t21-.22-.28?.29?/m0/s1

>  <INCHI_KEY>
InChIKey=IPMYMEWFZKHGAX-YFVLFDEISA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.86684887815256

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
564.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H24O12

>  <JCHEM_IUPAC>
3.4.6-trihydroxy-1.8-bis[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

>  <ALOGPS_LOGP>
1.84

>  <JCHEM_LOGP>
2.8282637426666666

>  <ALOGPS_LOGS>
-3.41

>  <JCHEM_MASS>
564.4937

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.06620696050695

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.890394159617569

>  <JCHEM_PKA_STRONGEST_BASIC>
7.945693753599854

>  <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

>  <JCHEM_REFRACTIVITY>
144.26740000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.19e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.6-trihydroxy-1.8-bis[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-5-one

>  <IUPAC_name>
3.4.6-trihydroxy-1.8-bis[(3S)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-5-one

>  <mass>
564.49

>  <empirical_formula>
C29H24O12

>  <atomic_composition_%w>
C (61.7%) - H (4.29%) - O (34.01%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
267.80

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
2.83

>  <topological_PSA>
217.60

>  <molecular_polarizability>
54.10

>  <molecular_polarizability_avg>
54.87

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(O)CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@]1([H])O)C(O)=CC(O)=C3)C=C(O)C=C2O

>  <logD>
0.00	0.15
1.00	0.96
2.00	1.89
3.00	2.58
4.00	2.80
5.00	2.82
6.00	2.82
7.00	2.78
8.00	2.49
9.00	1.51
10.00	-0.56
11.00	-3.89
12.00	-7.78
13.00	-11.02
14.00	-12.86

>  <Balaba_index>
1.16

>  <Harary_index>
201.27

>  <hyper_Wiener_index>
23909

>  <Platt_index>
154

>  <Randic_index>
20.07

>  <Szeged_index>
9448

>  <Wiener_index>
5209

>  <Wiener_polarity>
85

>  <vdwaals_surface_area>
663.22

>  <Accessible_Surface_Area>
610.18

>  <ASA_positive>
397.51

>  <ASA_negative>
212.67

>  <ASA_hydrophobic>
295.20

>  <ASA_polar>
314.98

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.89
3.00	0.44
4.00	0.07
5.00	0.01
6.00	-0.01
7.00	-0.11
8.00	-0.67
9.00	-1.96
10.00	-4.04
11.00	-5.64
12.00	-6.45
13.00	-7.10
14.00	-8.01

>  <isoelectric_point>
5.41

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	23.00
1.00	23.01
2.00	23.11
3.00	23.56
4.00	23.93
5.00	23.99
6.00	24.01
7.00	24.10
8.00	24.58
9.00	25.52
10.00	27.22
11.00	29.12
12.00	30.28
13.00	30.86
14.00	30.98

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	9.99
2.00	9.89
3.00	9.44
4.00	9.07
5.00	9.01
6.00	8.99
7.00	8.90
8.00	8.42
9.00	7.48
10.00	5.78
11.00	3.88
12.00	2.72
13.00	2.14
14.00	2.02

>  <refractivity>
144.27

>  <resonant_structures>
4

>  <number_of_bonds>
70

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
24

>  <chain_bonds>
12

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
65

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
23

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
31

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;2;2;1;0;1;0;1;1;0;1;0;1;1;1;1;2;2;1;1;0;1;0;1;1;0;1;1;1;2;2;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
2

>  <largest_ring_size>
7

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
141.23

>  <maximal_proj_radius>
7.97

>  <minimal_proj_area>
71.73

>  <minimal_proj_radius>
6.90

$$$$
PE000150
  Mrv0541 05091615442D          

 47 52  0  0  0  0            999 V2000
   -2.4872   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -2.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7997   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -1.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0852   -1.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7997   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    0.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997   -0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    0.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9144    1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    1.2511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3420    0.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3725    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    3.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    2.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854   -0.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8977   -2.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    0.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 29  1  0  0  0  0
 22 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  6  0  0  0
 32 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 26 42  1  0  0  0  0
 22  6  1  1  0  0  0
 10 43  1  6  0  0  0
 13 44  1  1  0  0  0
 22 45  1  6  0  0  0
 31 46  1  1  0  0  0
 32 47  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000150

>  <SMILES>
[H][C@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.22.26-29.31-40H.9H2/t22-.26+.27+.28+.29+/m0/s1

>  <INCHI_KEY>
InChIKey=XFZJEEAOWLFHDH-UKWJTHFESA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.12197814074331

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.29

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.12686840566425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.693248815093794

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176560370760915

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
procyanidin B1

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
199.74

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.12

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.41
10.00	-0.02
11.00	-4.03
12.00	-7.75
13.00	-10.41
14.00	-12.56

>  <Balaba_index>
1.19

>  <Harary_index>
209.53

>  <hyper_Wiener_index>
24158

>  <Platt_index>
174

>  <Randic_index>
21.69

>  <Szeged_index>
10042

>  <Wiener_index>
5400

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
711.01

>  <Accessible_Surface_Area>
676.94

>  <ASA_positive>
444.55

>  <ASA_negative>
232.39

>  <ASA_hydrophobic>
366.55

>  <ASA_polar>
310.39

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.34
10.00	-4.74
11.00	-6.37
12.00	-7.23
13.00	-8.08
14.00	-9.15

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.34
10.00	27.59
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.66
10.00	6.41
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;0;1;1;1;2;1;2;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
128.65

>  <maximal_proj_radius>
8.48

>  <minimal_proj_area>
92.57

>  <minimal_proj_radius>
6.67

$$$$
122738
  Mrv0541 05091615452D          

 43 48  0  0  1  0            999 V2000
    5.6052   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    2.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -1.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3570   -0.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4516    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -1.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6997   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6511    0.9912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9036    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7929    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  6  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000151

>  <SMILES>
[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.22.26-29.31-40H.9H2/t22-.26-.27-.28-.29-/m1/s1

>  <INCHI_KEY>
InChIKey=XFZJEEAOWLFHDH-NFJBMHMQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.17878941569508

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.29

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.12686840566425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.693248815093794

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176560370760915

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
procyanidin B2

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
172.58

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.18

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1([C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.41
10.00	-0.02
11.00	-4.03
12.00	-7.75
13.00	-10.41
14.00	-12.56

>  <Balaba_index>
1.19

>  <Harary_index>
209.53

>  <hyper_Wiener_index>
24158

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10042

>  <Wiener_index>
5400

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
708.05

>  <Accessible_Surface_Area>
684.29

>  <ASA_positive>
451.42

>  <ASA_negative>
232.87

>  <ASA_hydrophobic>
376.23

>  <ASA_polar>
308.06

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.34
10.00	-4.74
11.00	-6.37
12.00	-7.23
13.00	-8.08
14.00	-9.15

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.34
10.00	27.59
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.66
10.00	6.41
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
125.61

>  <maximal_proj_radius>
8.45

>  <minimal_proj_area>
91.60

>  <minimal_proj_radius>
6.44

$$$$
146798
  Mrv0541 05091615462D          

 43 48  0  0  1  0            999 V2000
    5.6052   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    2.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -1.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3570   -0.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4516    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -1.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6997   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6511    0.9912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9036    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7929    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  1  0  0  0
 20  4  1  6  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  1  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000152

>  <SMILES>
[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.22.26-29.31-40H.9H2/t22-.26-.27-.28+.29+/m0/s1

>  <INCHI_KEY>
InChIKey=XFZJEEAOWLFHDH-AVFWISQGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.40049616074727

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.29

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.12686840566425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.693248815093794

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176560370760915

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
procyanidin B3

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
180.83

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.40

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]1([C@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.41
10.00	-0.02
11.00	-4.03
12.00	-7.75
13.00	-10.41
14.00	-12.56

>  <Balaba_index>
1.19

>  <Harary_index>
209.53

>  <hyper_Wiener_index>
24158

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10042

>  <Wiener_index>
5400

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
709.06

>  <Accessible_Surface_Area>
704.58

>  <ASA_positive>
463.39

>  <ASA_negative>
241.19

>  <ASA_hydrophobic>
376.92

>  <ASA_polar>
327.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.34
10.00	-4.74
11.00	-6.37
12.00	-7.23
13.00	-8.08
14.00	-9.15

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.34
10.00	27.59
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.66
10.00	6.41
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
129.21

>  <maximal_proj_radius>
8.45

>  <minimal_proj_area>
88.02

>  <minimal_proj_radius>
6.45

$$$$
147299
  Mrv0541 05091615482D          

 43 48  0  0  1  0            999 V2000
    5.6052   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9036    0.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    0.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    2.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    1.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -1.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -1.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5026   -0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -0.1794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3570   -0.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4516    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -1.0978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6997   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1661    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6511    1.8506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6511    0.9912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9036    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4176   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436   -0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1011   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3608   -0.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7929    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  1  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  1  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000153

>  <SMILES>
[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.22.26-29.31-40H.9H2/t22-.26+.27+.28-.29-/m1/s1

>  <INCHI_KEY>
InChIKey=XFZJEEAOWLFHDH-VUGKQVTMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.37082757060864

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.29

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.12686840566425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.693248815093794

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176560370760915

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
procyanidin B4

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
184.30

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.37

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]1([C@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.41
10.00	-0.02
11.00	-4.03
12.00	-7.75
13.00	-10.41
14.00	-12.56

>  <Balaba_index>
1.19

>  <Harary_index>
209.53

>  <hyper_Wiener_index>
24158

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10042

>  <Wiener_index>
5400

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
708.81

>  <Accessible_Surface_Area>
708.77

>  <ASA_positive>
469.00

>  <ASA_negative>
239.77

>  <ASA_hydrophobic>
380.91

>  <ASA_polar>
327.86

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.34
10.00	-4.74
11.00	-6.37
12.00	-7.23
13.00	-8.08
14.00	-9.15

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.34
10.00	27.59
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.66
10.00	6.41
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
128.03

>  <maximal_proj_radius>
8.01

>  <minimal_proj_area>
85.49

>  <minimal_proj_radius>
6.70

$$$$
11649946
  Mrv0541 05091615492D          

 43 48  0  0  1  0            999 V2000
    5.6654    3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    3.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    5.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    4.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.6777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    2.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    2.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -1.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   -3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -4.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 14  3  1  6  0  0  0
  4 20  1  0  0  0  0
 21  5  1  6  0  0  0
  6 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 34  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  1  0  0  0
 14 15  1  0  0  0  0
 15 26  1  1  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  1  6  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000154

>  <SMILES>
[H][C@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8.10.21.26.28-40H.9H2/t21-.26-.28+.29-.30-/m1/s1

>  <INCHI_KEY>
InChIKey=GMISZFQPFDAPGI-OSYQBESMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.14409988721248

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.31

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.65

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.131417482712479

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.696085363131802

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176745497915186

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
178.50

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
58.14

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1([C@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.42
10.00	0.01
11.00	-4.01
12.00	-7.74
13.00	-10.41
14.00	-12.54

>  <Balaba_index>
1.11

>  <Harary_index>
205.88

>  <hyper_Wiener_index>
28523

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10945

>  <Wiener_index>
5778

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
705.15

>  <Accessible_Surface_Area>
677.31

>  <ASA_positive>
442.22

>  <ASA_negative>
235.10

>  <ASA_hydrophobic>
382.56

>  <ASA_polar>
294.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.33
10.00	-4.74
11.00	-6.38
12.00	-7.23
13.00	-8.07
14.00	-9.14

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.33
10.00	27.57
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.67
10.00	6.43
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
138.77

>  <maximal_proj_radius>
10.40

>  <minimal_proj_area>
73.78

>  <minimal_proj_radius>
6.84

$$$$
474541
  Mrv0541 05091615502D          

 43 48  0  0  1  0            999 V2000
    5.6654    3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    3.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    5.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    4.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    2.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    2.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935   -1.6623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -2.0920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -2.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280   -3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -4.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6601   -4.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    1.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
 14  3  1  6  0  0  0
  4 20  1  0  0  0  0
 21  5  1  6  0  0  0
  6 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 34  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  6  0  0  0
 14 15  1  0  0  0  0
 15 26  1  1  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 30  1  6  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 34  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000155

>  <SMILES>
[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8.10.21.26.28-40H.9H2/t21-.26+.28+.29-.30-/m1/s1

>  <INCHI_KEY>
InChIKey=GMISZFQPFDAPGI-JJYFIROESA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.5790355312065

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.31

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.65

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.131417482712479

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.696085363131802

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176745497915186

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
188.83

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.58

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]1([C@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.42
10.00	0.01
11.00	-4.01
12.00	-7.74
13.00	-10.41
14.00	-12.54

>  <Balaba_index>
1.11

>  <Harary_index>
205.88

>  <hyper_Wiener_index>
28523

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10945

>  <Wiener_index>
5778

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
707.23

>  <Accessible_Surface_Area>
683.31

>  <ASA_positive>
445.38

>  <ASA_negative>
237.92

>  <ASA_hydrophobic>
385.11

>  <ASA_polar>
298.20

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.33
10.00	-4.74
11.00	-6.38
12.00	-7.23
13.00	-8.07
14.00	-9.14

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.33
10.00	27.57
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.67
10.00	6.43
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
133.54

>  <maximal_proj_radius>
9.76

>  <minimal_proj_area>
82.76

>  <minimal_proj_radius>
7.99

$$$$
PE000156
  Mrv0541 05091615512D          

 44 49  0  0  0  0            999 V2000
    1.7612    3.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -1.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -3.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -1.7613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005   -1.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000156

>  <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6.8.20.24.27-29.31-42H.7H2

>  <INCHI_KEY>
InChIKey=RTEDIEITOBJPNI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.70900467466623

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
610.13225554

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O14

>  <JCHEM_IUPAC>
8-[3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-yl]-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.13

>  <JCHEM_LOGP>
2.508614370333333

>  <ALOGPS_LOGS>
-3.42

>  <JCHEM_MASS>
610.519

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.967296531848277

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.457041885451149

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.214620116717765

>  <JCHEM_POLAR_SURFACE_AREA>
261.21999999999997

>  <JCHEM_REFRACTIVITY>
150.46980000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.35e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-[3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-yl]-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
8-[3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-yl]-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
610.52

>  <empirical_formula>
C30H26O14

>  <atomic_composition_%w>
C (59.02%) - H (4.29%) - O (36.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
159.68

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
12

>  <logP>
2.51

>  <topological_PSA>
261.22

>  <molecular_polarizability>
57.45

>  <molecular_polarizability_avg>
57.71

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C3C(O)=CC(O)=C4)C3=CC(O)=C(O)C(O)=C3)=C2OC1C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	2.51
1.00	2.51
2.00	2.51
3.00	2.51
4.00	2.51
5.00	2.51
6.00	2.51
7.00	2.49
8.00	2.37
9.00	1.54
10.00	-0.72
11.00	-3.88
12.00	-7.10
13.00	-9.48
14.00	-10.55

>  <Balaba_index>
1.34

>  <Harary_index>
224.56

>  <hyper_Wiener_index>
27987

>  <Platt_index>
152

>  <Randic_index>
20.76

>  <Szeged_index>
11268

>  <Wiener_index>
6102

>  <Wiener_polarity>
90

>  <vdwaals_surface_area>
724.56

>  <Accessible_Surface_Area>
633.61

>  <ASA_positive>
414.67

>  <ASA_negative>
218.94

>  <ASA_hydrophobic>
277.24

>  <ASA_polar>
356.36

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.39
9.00	-2.05
10.00	-4.83
11.00	-7.13
12.00	-8.01
13.00	-8.87
14.00	-10.76

>  <isoelectric_point>
2.69

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.03
8.00	28.31
9.00	29.56
10.00	31.07
11.00	32.64
12.00	33.77
13.00	34.02
14.00	34.41

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	11.97
8.00	11.69
9.00	10.44
10.00	8.93
11.00	7.36
12.00	6.23
13.00	5.98
14.00	5.59

>  <refractivity>
150.47

>  <resonant_structures>
1

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
24

>  <chain_bonds>
15

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
70

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;2;1;0;1;1;0;0;1;1;0;0;0;1;1;1;1;1;1;2;1;1;1;0;1;1;1;1;1;0;1;1;2;2;1;1;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
117.34

>  <maximal_proj_radius>
7.63

>  <minimal_proj_area>
94.40

>  <minimal_proj_radius>
7.13

$$$$
169853
  Mrv0541 05091615522D          

 65 73  0  0  1  0            999 V2000
    5.6654    0.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9368    3.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573   -2.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3905   -1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6898    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   -4.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -1.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    1.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368   -4.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    4.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6423    4.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7175    3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040   -3.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5624   -2.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.9089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -0.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3905    1.5481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3798    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012    1.7008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3832   -1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.4792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8529    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735   -3.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -3.6155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1261    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148   -2.8079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5707   -1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267   -2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584    3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8228    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691    3.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6335    2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    2.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505   -2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -1.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8474    1.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 28  1  0  0  0  0
  2 37  1  0  0  0  0
 20  3  1  1  0  0  0
  4 30  1  0  0  0  0
  4 38  1  0  0  0  0
 26  5  1  6  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
 36  8  1  6  0  0  0
  9 39  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 50  1  0  0  0  0
 13 53  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 63  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 19 64  1  1  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 21 65  1  6  0  0  0
 22 24  1  0  0  0  0
 22 31  2  0  0  0  0
 23 34  1  1  0  0  0
 24 25  2  0  0  0  0
 25 32  1  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 39  2  0  0  0  0
 28 41  1  6  0  0  0
 29 37  1  0  0  0  0
 29 42  2  0  0  0  0
 30 33  2  0  0  0  0
 31 40  1  0  0  0  0
 32 40  2  0  0  0  0
 33 35  1  0  0  0  0
 33 43  1  0  0  0  0
 34 45  2  0  0  0  0
 34 47  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 37 46  2  0  0  0  0
 38 48  1  6  0  0  0
 39 44  1  0  0  0  0
 41 51  2  0  0  0  0
 41 52  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  2  0  0  0  0
 45 53  1  0  0  0  0
 46 50  1  0  0  0  0
 47 54  2  0  0  0  0
 48 55  2  0  0  0  0
 48 56  1  0  0  0  0
 49 50  2  0  0  0  0
 51 58  1  0  0  0  0
 52 59  2  0  0  0  0
 53 57  2  0  0  0  0
 54 57  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  2  0  0  0  0
 58 60  2  0  0  0  0
 59 60  1  0  0  0  0
 61 63  2  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000157

>  <SMILES>
[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11.13-14.31.37-43.46-60H.12H2/t31-.37-.38+.39-.40-.41-.42-.43-/m1/s1

>  <INCHI_KEY>
InChIKey=MOJZMWJRUKIQGL-XILRTYJMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
83.03843549656901

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
866.205814412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H38O18

>  <JCHEM_IUPAC>
(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
3.38

>  <JCHEM_LOGP>
4.436383012

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
866.7724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.059902703530739

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.64013483499428

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.195437355996721

>  <JCHEM_POLAR_SURFACE_AREA>
331.14

>  <JCHEM_REFRACTIVITY>
219.01629999999977

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.47e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
866.77

>  <empirical_formula>
C45H38O18

>  <atomic_composition_%w>
C (62.36%) - H (4.42%) - O (33.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
268.14

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
15

>  <logP>
4.44

>  <topological_PSA>
331.14

>  <molecular_polarizability>
83.83

>  <molecular_polarizability_avg>
83.04

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1([C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)[C@@]2([H])C1=C2O[C@@H]([C@H](O)CC2=C(O)C=C1O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.34
9.00	3.65
10.00	0.95
11.00	-3.09
12.00	-5.96
13.00	-7.87
14.00	-10.37

>  <Balaba_index>
1.10

>  <Harary_index>
384.12

>  <hyper_Wiener_index>
82578

>  <Platt_index>
232

>  <Randic_index>
30.66

>  <Szeged_index>
28608

>  <Wiener_index>
15282

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1040.09

>  <Accessible_Surface_Area>
801.60

>  <ASA_positive>
538.77

>  <ASA_negative>
262.83

>  <ASA_hydrophobic>
421.52

>  <ASA_polar>
380.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.50
10.00	-6.07
11.00	-8.46
12.00	-10.31
13.00	-12.09
14.00	-13.80

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
15

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.02
8.00	36.22
9.00	37.50
10.00	39.92
11.00	40.92
12.00	41.52
13.00	43.06
14.00	43.87

>  <H_bonds_donor_avg_multiplicity>
0.00	15.00
1.00	15.00
2.00	15.00
3.00	15.00
4.00	15.00
5.00	15.00
6.00	15.00
7.00	14.98
8.00	14.78
9.00	13.50
10.00	11.08
11.00	10.08
12.00	9.48
13.00	7.94
14.00	7.13

>  <refractivity>
219.02

>  <resonant_structures>
1

>  <number_of_bonds>
109

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
36

>  <chain_bonds>
20

>  <number_of_ring_bonds>
51

>  <number_of_atoms>
101

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
9

>  <C_rings>
6

>  <atom_in_ring>
48

>  <number_of_rings>
9

>  <atoms_in_rings>
1;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;2;2;1;1;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
163.83

>  <maximal_proj_radius>
10.17

>  <minimal_proj_area>
113.54

>  <minimal_proj_radius>
7.49

$$$$
PE000161
  Mrv0541 05091615542D          

 69 77  0  0  0  0            999 V2000
   -5.9333    4.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000161

>  <SMILES>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(C1C3=C(O[C@]([H])(C4=CC=C(O)C(O)=C4)[C@]1([H])O)C(C1C4=C(O[C@]([H])(C5=CC=C(O)C(O)=C5)[C@]1([H])O)C=C(O)C=C4O)=C(O)C=C3O)=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11.13-14.31.37-43.46-60H.12H2/t31-.37?.38?.39+.40+.41+.42+.43+/m0/s1

>  <INCHI_KEY>
InChIKey=MOJZMWJRUKIQGL-GUZXBWELSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
83.23802781458548

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
866.205814412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H38O18

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
3.38

>  <JCHEM_LOGP>
4.436383012

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
866.7724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.059902703530739

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.64013483499428

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.195437355996721

>  <JCHEM_POLAR_SURFACE_AREA>
331.14

>  <JCHEM_REFRACTIVITY>
219.01630000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.47e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
866.77

>  <empirical_formula>
C45H38O18

>  <atomic_composition_%w>
C (62.36%) - H (4.42%) - O (33.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
274.42

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
15

>  <logP>
4.44

>  <topological_PSA>
331.14

>  <molecular_polarizability>
83.83

>  <molecular_polarizability_avg>
83.24

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(C1C3=C(O[C@]([H])(C4=CC=C(O)C(O)=C4)[C@]1([H])O)C(C1C4=C(O[C@]([H])(C5=CC=C(O)C(O)=C5)[C@]1([H])O)C=C(O)C=C4O)=C(O)C=C3O)=C(O)C=C2O

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.34
9.00	3.65
10.00	0.95
11.00	-3.09
12.00	-5.96
13.00	-7.87
14.00	-10.37

>  <Balaba_index>
1.10

>  <Harary_index>
384.12

>  <hyper_Wiener_index>
82578

>  <Platt_index>
256

>  <Randic_index>
32.00

>  <Szeged_index>
28608

>  <Wiener_index>
15282

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1042.08

>  <Accessible_Surface_Area>
805.50

>  <ASA_positive>
539.57

>  <ASA_negative>
265.93

>  <ASA_hydrophobic>
417.75

>  <ASA_polar>
387.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.50
10.00	-6.07
11.00	-8.46
12.00	-10.31
13.00	-12.09
14.00	-13.80

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
15

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.02
8.00	36.22
9.00	37.50
10.00	39.92
11.00	40.92
12.00	41.52
13.00	43.06
14.00	43.87

>  <H_bonds_donor_avg_multiplicity>
0.00	15.00
1.00	15.00
2.00	15.00
3.00	15.00
4.00	15.00
5.00	15.00
6.00	15.00
7.00	14.98
8.00	14.78
9.00	13.50
10.00	11.08
11.00	10.08
12.00	9.48
13.00	7.94
14.00	7.13

>  <refractivity>
219.02

>  <resonant_structures>
1

>  <number_of_bonds>
109

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
36

>  <chain_bonds>
20

>  <number_of_ring_bonds>
51

>  <number_of_atoms>
101

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
9

>  <C_rings>
6

>  <atom_in_ring>
48

>  <number_of_rings>
9

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
162.76

>  <maximal_proj_radius>
10.26

>  <minimal_proj_area>
112.45

>  <minimal_proj_radius>
7.10

$$$$
474540
  Mrv0541 05091615552D          

 43 48  0  0  1  0            999 V2000
    5.6654    3.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -1.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    0.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    3.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    5.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    4.5652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -5.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    2.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    2.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000167

>  <SMILES>
[H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8.10.21.26.28-40H.9H2/t21-.26-.28-.29+.30+/m0/s1

>  <INCHI_KEY>
InChIKey=GMISZFQPFDAPGI-ZBRHZRBFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.94006916604448

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.31

>  <JCHEM_LOGP>
3.1157450136666665

>  <ALOGPS_LOGS>
-3.65

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.131417482712479

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.696085363131802

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.176745497915186

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
146.50799999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-6-[(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
175.56

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.12

>  <topological_PSA>
220.76

>  <molecular_polarizability>
56.12

>  <molecular_polarizability_avg>
57.93

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]1([C@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C(O)C2=C(O[C@@H]([C@@H](O)C2)C2=CC(O)=C(O)C=C2)C=C1O

>  <logD>
0.00	3.12
1.00	3.12
2.00	3.12
3.00	3.12
4.00	3.12
5.00	3.12
6.00	3.11
7.00	3.11
8.00	3.03
9.00	2.42
10.00	0.01
11.00	-4.01
12.00	-7.74
13.00	-10.41
14.00	-12.54

>  <Balaba_index>
1.11

>  <Harary_index>
205.88

>  <hyper_Wiener_index>
28523

>  <Platt_index>
150

>  <Randic_index>
20.30

>  <Szeged_index>
10945

>  <Wiener_index>
5778

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
706.50

>  <Accessible_Surface_Area>
682.60

>  <ASA_positive>
443.20

>  <ASA_negative>
239.40

>  <ASA_hydrophobic>
381.37

>  <ASA_polar>
301.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.47
9.00	-2.33
10.00	-4.74
11.00	-6.38
12.00	-7.23
13.00	-8.07
14.00	-9.14

>  <isoelectric_point>
2.64

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.19
9.00	25.33
10.00	27.57
11.00	29.23
12.00	30.24
13.00	31.36
14.00	31.91

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.81
9.00	8.67
10.00	6.43
11.00	4.77
12.00	3.76
13.00	2.64
14.00	2.09

>  <refractivity>
146.51

>  <resonant_structures>
1

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
24

>  <chain_bonds>
13

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
68

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;2;2;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
131.01

>  <maximal_proj_radius>
9.63

>  <minimal_proj_area>
81.89

>  <minimal_proj_radius>
7.97

$$$$
PE000168
  Mrv0541 05091615562D          

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 33 59  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 50  1  0  0  0  0
 36 58  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  2  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  2  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000168

>  <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(O)C(OC4=C(C5C(O)C(OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11.13-14.31.37-43.46-60H.12H2

>  <INCHI_KEY>
InChIKey=MOJZMWJRUKIQGL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
86.26075409063424

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
866.205814412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H38O18

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-8-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
3.38

>  <JCHEM_LOGP>
4.436383012

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
866.7724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.059902703530739

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.64013483499428

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.195437355996721

>  <JCHEM_POLAR_SURFACE_AREA>
331.14

>  <JCHEM_REFRACTIVITY>
219.0163

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.47e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
proanthocyanidin C1

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-8-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
866.77

>  <empirical_formula>
C45H38O18

>  <atomic_composition_%w>
C (62.36%) - H (4.42%) - O (33.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
300.58

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
15

>  <logP>
4.44

>  <topological_PSA>
331.14

>  <molecular_polarizability>
83.83

>  <molecular_polarizability_avg>
86.06

>  <rotatable_bonds>
5

>  <SMILES_format>
OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC(O)=C3C1C(O)C(OC3=C1C(O)=CC(O)=C3)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.34
9.00	3.65
10.00	0.95
11.00	-3.09
12.00	-5.96
13.00	-7.87
14.00	-10.37

>  <Balaba_index>
1.10

>  <Harary_index>
384.12

>  <hyper_Wiener_index>
82578

>  <Platt_index>
220

>  <Randic_index>
29.92

>  <Szeged_index>
28608

>  <Wiener_index>
15282

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1048.67

>  <Accessible_Surface_Area>
933.39

>  <ASA_positive>
617.76

>  <ASA_negative>
315.62

>  <ASA_hydrophobic>
498.55

>  <ASA_polar>
434.84

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.50
10.00	-6.07
11.00	-8.46
12.00	-10.31
13.00	-12.09
14.00	-13.80

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
15

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.02
8.00	36.22
9.00	37.50
10.00	39.92
11.00	40.92
12.00	41.52
13.00	43.06
14.00	43.87

>  <H_bonds_donor_avg_multiplicity>
0.00	15.00
1.00	15.00
2.00	15.00
3.00	15.00
4.00	15.00
5.00	15.00
6.00	15.00
7.00	14.98
8.00	14.78
9.00	13.50
10.00	11.08
11.00	10.08
12.00	9.48
13.00	7.94
14.00	7.13

>  <refractivity>
219.02

>  <resonant_structures>
1

>  <number_of_bonds>
109

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
36

>  <chain_bonds>
20

>  <number_of_ring_bonds>
51

>  <number_of_atoms>
101

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
9

>  <C_rings>
6

>  <atom_in_ring>
48

>  <number_of_rings>
9

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;1;1;1;1;2;2;1;1;2;2;1;1;1;1;1;0;0;1;1;1;0;0;1;1;1;0;1;1;1;1;1;1;0;0;1;1;2;2;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
182.42

>  <maximal_proj_radius>
9.80

>  <minimal_proj_area>
113.99

>  <minimal_proj_radius>
8.22

$$$$
PE000169
  Mrv0541 05091615572D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000169

>  <SMILES>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11.13-14.31.37-43.46-60H.12H2/t31-.37-.38+.39-.40-.41+.42+.43+/m0/s1

>  <INCHI_KEY>
InChIKey=MOJZMWJRUKIQGL-WNCKYJNFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
83.2144171144533

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
866.205814412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H38O18

>  <JCHEM_IUPAC>
(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
3.38

>  <JCHEM_LOGP>
4.436383012

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
866.7724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.059902703530739

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.64013483499428

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.195437355996721

>  <JCHEM_POLAR_SURFACE_AREA>
331.14

>  <JCHEM_REFRACTIVITY>
219.0163

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.47e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3S.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3S.4S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
866.77

>  <empirical_formula>
C45H38O18

>  <atomic_composition_%w>
C (62.36%) - H (4.42%) - O (33.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
279.05

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
15

>  <logP>
4.44

>  <topological_PSA>
331.14

>  <molecular_polarizability>
83.83

>  <molecular_polarizability_avg>
86.02

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C=C(O)C=C2O

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.34
9.00	3.65
10.00	0.95
11.00	-3.09
12.00	-5.96
13.00	-7.87
14.00	-10.37

>  <Balaba_index>
1.10

>  <Harary_index>
384.12

>  <hyper_Wiener_index>
82578

>  <Platt_index>
268

>  <Randic_index>
32.74

>  <Szeged_index>
28608

>  <Wiener_index>
15282

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1045.72

>  <Accessible_Surface_Area>
986.15

>  <ASA_positive>
646.76

>  <ASA_negative>
339.39

>  <ASA_hydrophobic>
524.71

>  <ASA_polar>
461.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.50
10.00	-6.07
11.00	-8.46
12.00	-10.31
13.00	-12.09
14.00	-13.80

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
15

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.02
8.00	36.22
9.00	37.50
10.00	39.92
11.00	40.92
12.00	41.52
13.00	43.06
14.00	43.87

>  <H_bonds_donor_avg_multiplicity>
0.00	15.00
1.00	15.00
2.00	15.00
3.00	15.00
4.00	15.00
5.00	15.00
6.00	15.00
7.00	14.98
8.00	14.78
9.00	13.50
10.00	11.08
11.00	10.08
12.00	9.48
13.00	7.94
14.00	7.13

>  <refractivity>
219.02

>  <resonant_structures>
1

>  <number_of_bonds>
109

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
36

>  <chain_bonds>
20

>  <number_of_ring_bonds>
51

>  <number_of_atoms>
101

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
9

>  <C_rings>
6

>  <atom_in_ring>
48

>  <number_of_rings>
9

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;1;1;1;1;2;2;1;1;2;2;1;1;1;1;1;0;0;1;1;1;0;1;1;1;0;1;1;1;1;1;1;0;0;1;1;2;2;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
177.69

>  <maximal_proj_radius>
10.26

>  <minimal_proj_area>
116.55

>  <minimal_proj_radius>
7.37

$$$$
PE000170
  Mrv0541 05091615582D          

 58 64  0  0  0  0            999 V2000
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    2.3182   -2.8023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6037   -3.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -3.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6039   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1749   -0.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395    0.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5395    0.9567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1749    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -1.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -1.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -4.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -4.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -4.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -3.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    0.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -0.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -2.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9040   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165    0.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -0.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540    1.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -3.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    1.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 22  1  0  0  0  0
 15 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
  2 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 25 37  1  0  0  0  0
 35 38  1  0  0  0  0
  9 39  1  0  0  0  0
 40 22  1  0  0  0  0
  1 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
 16 53  1  6  0  0  0
  1 54  1  6  0  0  0
  2 55  1  6  0  0  0
 11 56  1  1  0  0  0
 15 57  1  1  0  0  0
 16 58  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000170

>  <SMILES>
[H][C@@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10.12.27.31.33-34.36.38-49H.11H2/t27-.31-.33-.34-.36-/m1/s1

>  <INCHI_KEY>
InChIKey=BXWABJPTCUDBMM-QOCBQNCISA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.3775678933978

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
730.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C37H30O16

>  <JCHEM_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.33

>  <JCHEM_LOGP>
4.700348897333333

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
730.6245

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.801308245449599

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.014799325247832

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.485687933076108

>  <JCHEM_POLAR_SURFACE_AREA>
287.52

>  <JCHEM_REFRACTIVITY>
182.27270000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.68e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
730.62

>  <empirical_formula>
C37H30O16

>  <atomic_composition_%w>
C (60.82%) - H (4.14%) - O (35.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
197.30

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
12

>  <logP>
4.70

>  <topological_PSA>
287.52

>  <molecular_polarizability>
69.67

>  <molecular_polarizability_avg>
68.43

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	4.70
1.00	4.70
2.00	4.70
3.00	4.70
4.00	4.70
5.00	4.70
6.00	4.70
7.00	4.66
8.00	4.38
9.00	3.17
10.00	0.51
11.00	-2.44
12.00	-4.58
13.00	-6.53
14.00	-8.98

>  <Balaba_index>
1.21

>  <Harary_index>
294.36

>  <hyper_Wiener_index>
47611

>  <Platt_index>
210

>  <Randic_index>
26.90

>  <Szeged_index>
16966

>  <Wiener_index>
9758

>  <Wiener_polarity>
105

>  <vdwaals_surface_area>
877.69

>  <Accessible_Surface_Area>
747.70

>  <ASA_positive>
490.90

>  <ASA_negative>
256.80

>  <ASA_hydrophobic>
361.75

>  <ASA_polar>
385.96

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.88
9.00	-3.24
10.00	-5.99
11.00	-7.67
12.00	-8.77
13.00	-10.29
14.00	-11.35

>  <isoelectric_point>
2.32

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.09
8.00	30.61
9.00	32.02
10.00	33.61
11.00	34.33
12.00	35.21
13.00	36.50
14.00	37.54

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	11.99
7.00	11.91
8.00	11.39
9.00	9.98
10.00	8.39
11.00	7.67
12.00	6.79
13.00	5.50
14.00	4.46

>  <refractivity>
182.27

>  <resonant_structures>
5

>  <number_of_bonds>
89

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
30

>  <chain_bonds>
19

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
83

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
30

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
38

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;2;1;1;0;1;1;2;1;1;2;1;1;1;1;2;1;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;0;0;0;0;1;1;1;0;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
129.08

>  <maximal_proj_radius>
7.82

>  <minimal_proj_area>
111.36

>  <minimal_proj_radius>
7.64

$$$$
PE000171
  Mrv0541 05091616002D          

 53 59  0  0  0  0            999 V2000
   -3.2031    1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    3.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6387   -2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -2.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    0.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    1.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -0.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    0.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    3.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6387    3.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113    0.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 53  1  0  0  0  0
 48 49  1  0  0  0  0
 48 51  1  0  0  0  0
 49 50  2  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000171

>  <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C37H30O16/c38-16-9-23(44)29-27(10-16)51-35(14-2-4-19(40)22(43)6-14)33(49)31(29)30-24(45)12-20(41)17-11-28(52-37(50)15-7-25(46)32(48)26(47)8-15)34(53-36(17)30)13-1-3-18(39)21(42)5-13/h1-10.12.28.31.33-35.38-49H.11H2

>  <INCHI_KEY>
InChIKey=VLFKNLZNDSEVBZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.2224240778868

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
730.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C37H30O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-8-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.32

>  <JCHEM_LOGP>
4.700348897333333

>  <ALOGPS_LOGS>
-4.00

>  <JCHEM_MASS>
730.6245

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.848679852950948

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.025033737550777

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.214620821846933

>  <JCHEM_POLAR_SURFACE_AREA>
287.52

>  <JCHEM_REFRACTIVITY>
182.2727

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
7.37e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-8-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-8-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
730.62

>  <empirical_formula>
C37H30O16

>  <atomic_composition_%w>
C (60.82%) - H (4.14%) - O (35.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
211.77

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
12

>  <logP>
4.70

>  <topological_PSA>
287.52

>  <molecular_polarizability>
69.67

>  <molecular_polarizability_avg>
71.23

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	4.70
1.00	4.70
2.00	4.70
3.00	4.70
4.00	4.70
5.00	4.70
6.00	4.70
7.00	4.66
8.00	4.38
9.00	3.21
10.00	0.26
11.00	-3.94
12.00	-7.62
13.00	-9.67
14.00	-10.72

>  <Balaba_index>
1.14

>  <Harary_index>
288.97

>  <hyper_Wiener_index>
54710

>  <Platt_index>
180

>  <Randic_index>
25.12

>  <Szeged_index>
18462

>  <Wiener_index>
10352

>  <Wiener_polarity>
105

>  <vdwaals_surface_area>
878.48

>  <Accessible_Surface_Area>
854.17

>  <ASA_positive>
549.98

>  <ASA_negative>
304.19

>  <ASA_hydrophobic>
427.51

>  <ASA_polar>
426.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.80
9.00	-2.90
10.00	-5.34
11.00	-6.98
12.00	-8.57
13.00	-10.36
14.00	-11.49

>  <isoelectric_point>
2.25

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.09
8.00	30.59
9.00	32.00
10.00	34.35
11.00	35.95
12.00	36.81
13.00	37.12
14.00	37.63

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	11.99
7.00	11.91
8.00	11.41
9.00	10.00
10.00	7.65
11.00	6.05
12.00	5.19
13.00	4.88
14.00	4.37

>  <refractivity>
182.27

>  <resonant_structures>
5

>  <number_of_bonds>
89

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
30

>  <chain_bonds>
19

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
83

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
30

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
38

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;2;1;1;2;2;1;1;0;1;2;1;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
165.89

>  <maximal_proj_radius>
10.99

>  <minimal_proj_area>
97.10

>  <minimal_proj_radius>
6.66

$$$$
PE000172
  Mrv0541 05091616012D          

 53 59  0  0  0  0            999 V2000
   -2.7356    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -1.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000172

>  <SMILES>
OC1CC2=C(O)C=C(O)C(C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C37H30O16/c38-16-9-23(44)29-28(10-16)51-34(14-2-4-19(40)22(43)6-14)36(53-37(50)15-7-25(46)32(49)26(47)8-15)31(29)30-24(45)12-20(41)17-11-27(48)33(52-35(17)30)13-1-3-18(39)21(42)5-13/h1-10.12.27.31.33-34.36.38-49H.11H2

>  <INCHI_KEY>
InChIKey=BXWABJPTCUDBMM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.85345614187874

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
730.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C37H30O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-4-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.33

>  <JCHEM_LOGP>
4.700348897333333

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
730.6245

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.801308245449599

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.014799325247832

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.485687933076108

>  <JCHEM_POLAR_SURFACE_AREA>
287.52

>  <JCHEM_REFRACTIVITY>
182.27270000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.68e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-4-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-4-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
730.62

>  <empirical_formula>
C37H30O16

>  <atomic_composition_%w>
C (60.82%) - H (4.14%) - O (35.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
184.18

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
12

>  <logP>
4.70

>  <topological_PSA>
287.52

>  <molecular_polarizability>
69.67

>  <molecular_polarizability_avg>
69.15

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1CC2=C(O)C=C(O)C(C3C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC4=CC(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1

>  <logD>
0.00	4.70
1.00	4.70
2.00	4.70
3.00	4.70
4.00	4.70
5.00	4.70
6.00	4.70
7.00	4.66
8.00	4.38
9.00	3.17
10.00	0.51
11.00	-2.44
12.00	-4.58
13.00	-6.53
14.00	-8.98

>  <Balaba_index>
1.21

>  <Harary_index>
294.36

>  <hyper_Wiener_index>
47611

>  <Platt_index>
180

>  <Randic_index>
25.12

>  <Szeged_index>
16966

>  <Wiener_index>
9758

>  <Wiener_polarity>
105

>  <vdwaals_surface_area>
878.73

>  <Accessible_Surface_Area>
706.62

>  <ASA_positive>
473.57

>  <ASA_negative>
233.06

>  <ASA_hydrophobic>
348.85

>  <ASA_polar>
357.78

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.88
9.00	-3.24
10.00	-5.99
11.00	-7.67
12.00	-8.77
13.00	-10.29
14.00	-11.35

>  <isoelectric_point>
2.32

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.09
8.00	30.61
9.00	32.02
10.00	33.61
11.00	34.33
12.00	35.21
13.00	36.50
14.00	37.54

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	11.99
7.00	11.91
8.00	11.39
9.00	9.98
10.00	8.39
11.00	7.67
12.00	6.79
13.00	5.50
14.00	4.46

>  <refractivity>
182.27

>  <resonant_structures>
5

>  <number_of_bonds>
89

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
30

>  <chain_bonds>
19

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
83

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
30

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
5

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
7

>  <C_rings>
5

>  <atom_in_ring>
38

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;2;1;1;2;2;1;1;0;1;2;1;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
151.71

>  <maximal_proj_radius>
8.68

>  <minimal_proj_area>
91.99

>  <minimal_proj_radius>
7.04

$$$$
PE000174
  Mrv0541 05091616022D          

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   -5.9604   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3893   -5.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1037   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6761   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2472    0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8128    0.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -3.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -2.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7877   -1.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5597   -2.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  4 17  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  6  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 42 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 42 26  1  0  0  0  0
 27 26  1  0  0  0  0
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 25 28  1  0  0  0  0
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 27 30  1  0  0  0  0
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 34 35  2  0  0  0  0
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 36 40  1  0  0  0  0
 35 41  1  0  0  0  0
  8 42  1  0  0  0  0
  3 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 44 49  1  0  0  0  0
 50 49  1  0  0  0  0
 49 48  2  0  0  0  0
 48 43  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 55 53  2  0  0  0  0
 53 56  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
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 47 59  1  0  0  0  0
 45 60  1  0  0  0  0
 51 61  1  6  0  0  0
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 57 63  1  0  0  0  0
  9 64  1  1  0  0  0
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 29 66  1  1  0  0  0
 30 67  1  1  0  0  0
 51 68  1  1  0  0  0
 52 69  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000174

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(C1C3=C(O[C@]([H])(C4=CC=C(O)C(O)=C4)[C@]1([H])O)C=C(O)C(C1C4=C(O[C@]([H])(C5=CC=C(O)C(O)=C5)[C@]1([H])O)C=C(O)C=C4O)=C3O)=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-10-27(54)33-31(11-18)61-43(16-2-5-21(48)25(52)8-16)40(59)37(33)34-29(56)14-32-36(39(34)58)38(41(60)44(62-32)17-3-6-22(49)26(53)9-17)35-28(55)13-23(50)19-12-30(57)42(63-45(19)35)15-1-4-20(47)24(51)7-15/h1-11.13-14.30.37-38.40-44.46-60H.12H2/t30-.37?.38?.40-.41-.42-.43-.44-/m1/s1

>  <INCHI_KEY>
InChIKey=SXEONTJNLWOUBB-JUGOEFBMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
84.3929758356224

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
866.205814412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H38O18

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
3.38

>  <JCHEM_LOGP>
4.436383012

>  <ALOGPS_LOGS>
-3.54

>  <JCHEM_MASS>
866.7724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.063758147857715

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.642884364910135

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.006757708514681

>  <JCHEM_POLAR_SURFACE_AREA>
331.14

>  <JCHEM_REFRACTIVITY>
219.01630000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.51e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3.4-dihydroxyphenyl)-6-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
866.77

>  <empirical_formula>
C45H38O18

>  <atomic_composition_%w>
C (62.36%) - H (4.42%) - O (33.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
273.90

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
15

>  <logP>
4.44

>  <topological_PSA>
331.14

>  <molecular_polarizability>
83.83

>  <molecular_polarizability_avg>
84.02

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(C1C3=C(O[C@]([H])(C4=CC=C(O)C(O)=C4)[C@]1([H])O)C=C(O)C(C1C4=C(O[C@]([H])(C5=CC=C(O)C(O)=C5)[C@]1([H])O)C=C(O)C=C4O)=C3O)=C(O)C=C2O

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.34
9.00	3.65
10.00	0.97
11.00	-3.06
12.00	-5.93
13.00	-7.86
14.00	-10.36

>  <Balaba_index>
1.08

>  <Harary_index>
380.46

>  <hyper_Wiener_index>
86943

>  <Platt_index>
256

>  <Randic_index>
32.00

>  <Szeged_index>
29070

>  <Wiener_index>
15660

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1042.37

>  <Accessible_Surface_Area>
855.20

>  <ASA_positive>
557.34

>  <ASA_negative>
297.86

>  <ASA_hydrophobic>
437.27

>  <ASA_polar>
417.93

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.43
9.00	-2.51
10.00	-6.10
11.00	-8.47
12.00	-10.31
13.00	-12.08
14.00	-13.78

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
15

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.02
8.00	36.22
9.00	37.49
10.00	39.90
11.00	40.91
12.00	41.52
13.00	43.06
14.00	43.87

>  <H_bonds_donor_avg_multiplicity>
0.00	15.00
1.00	15.00
2.00	15.00
3.00	15.00
4.00	15.00
5.00	15.00
6.00	15.00
7.00	14.98
8.00	14.78
9.00	13.51
10.00	11.10
11.00	10.09
12.00	9.48
13.00	7.94
14.00	7.13

>  <refractivity>
219.02

>  <resonant_structures>
1

>  <number_of_bonds>
109

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
36

>  <chain_bonds>
20

>  <number_of_ring_bonds>
51

>  <number_of_atoms>
101

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
9

>  <C_rings>
6

>  <atom_in_ring>
48

>  <number_of_rings>
9

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
164.91

>  <maximal_proj_radius>
10.41

>  <minimal_proj_area>
116.27

>  <minimal_proj_radius>
7.56

$$$$
124025
  Mrv0541 05091616032D          

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  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
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 37 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000176

>  <SMILES>
[H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C(C[C@@H](O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.21.26-27.29.31-39H.9H2/t21-.26-.27-.29-.30+/m1/s1

>  <INCHI_KEY>
InChIKey=NSEWTSAADLNHNH-LSBOWGMISA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.120727685504036

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
576.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H24O12

>  <JCHEM_IUPAC>
(1R.5R.6R.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19.21-pentol

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
3.590532096666666

>  <ALOGPS_LOGS>
-3.66

>  <JCHEM_MASS>
576.5044

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.10475378074171

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.663185265721914

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.877330901014532

>  <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

>  <JCHEM_REFRACTIVITY>
144.19629999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.5R.6R.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19.21-pentol

>  <IUPAC_name>
(1R.5R.6R.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15.17.19-hexaene-6.9.17.19.21-pentol

>  <mass>
576.50

>  <empirical_formula>
C30H24O12

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
200.12

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
3.59

>  <topological_PSA>
209.76

>  <molecular_polarizability>
55.47

>  <molecular_polarizability_avg>
57.16

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]12[C@@H](O)[C@@](OC3=C1C(O)=CC(O)=C3)(OC1=C2C2=C(C[C@@H](O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.59
1.00	3.59
2.00	3.59
3.00	3.59
4.00	3.59
5.00	3.59
6.00	3.59
7.00	3.58
8.00	3.50
9.00	2.85
10.00	0.44
11.00	-3.27
12.00	-6.27
13.00	-8.58
14.00	-11.25

>  <Balaba_index>
1.25

>  <Harary_index>
214.80

>  <hyper_Wiener_index>
23254

>  <Platt_index>
158

>  <Randic_index>
20.34

>  <Szeged_index>
11460

>  <Wiener_index>
5268

>  <Wiener_polarity>
91

>  <vdwaals_surface_area>
691.71

>  <Accessible_Surface_Area>
673.84

>  <ASA_positive>
441.32

>  <ASA_negative>
232.52

>  <ASA_hydrophobic>
366.51

>  <ASA_polar>
307.33

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-1.95
10.00	-3.75
11.00	-4.90
12.00	-5.96
13.00	-7.41
14.00	-8.39

>  <isoelectric_point>
2.58

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.20
9.00	25.37
10.00	27.49
11.00	28.70
12.00	29.50
13.00	31.04
14.00	31.86

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.98
8.00	8.80
9.00	7.63
10.00	5.51
11.00	4.30
12.00	3.50
13.00	1.96
14.00	1.14

>  <refractivity>
144.20

>  <resonant_structures>
1

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
24

>  <chain_bonds>
11

>  <number_of_ring_bonds>
37

>  <number_of_atoms>
66

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
7

>  <C_rings>
4

>  <atom_in_ring>
33

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;0;0;0;0;0;0;0;0;0;2;2;2;2;2;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
4

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
138.01

>  <maximal_proj_radius>
9.35

>  <minimal_proj_area>
75.57

>  <minimal_proj_radius>
6.24

$$$$
11968755
  Mrv0541 05091616052D          

 51 58  0  0  1  0            999 V2000
    4.0785    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    2.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    4.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -1.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7792   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2468    3.4485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886   -4.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8122   -3.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6183    2.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0124    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.4277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7459   -0.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4188   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    2.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1576   -1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    3.6672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2443   -2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -0.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -3.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5402   -1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -2.4818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1433    3.6672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3726   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8669   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0078   -0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396   -2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666    3.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014   -2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
 17  2  1  6  0  0  0
 26  2  1  1  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  1  0  0  0  0
  4 33  1  0  0  0  0
  5 26  1  0  0  0  0
  5 40  1  0  0  0  0
 28  6  1  1  0  0  0
 31  7  1  1  0  0  0
  8 32  1  0  0  0  0
 34  9  1  6  0  0  0
 10 35  1  0  0  0  0
 36 11  1  1  0  0  0
 12 42  1  0  0  0  0
 13 44  1  0  0  0  0
 14 46  1  0  0  0  0
 15 49  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 32  2  0  0  0  0
 22 30  1  0  0  0  0
 23 27  2  0  0  0  0
 24 37  2  0  0  0  0
 25 38  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 28 34  1  0  0  0  0
 29 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 33  1  0  0  0  0
 32 41  1  0  0  0  0
 33 43  1  6  0  0  0
 34 36  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  2  0  0  0  0
 41 42  2  0  0  0  0
 43 47  2  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000184

>  <SMILES>
O[C@@H]1CO[C@H](O[C@H]2C3C4=C(O)C=C(O)C=C4O[C@@]2(OC2=C3C3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8.10.22-23.28-31.33-34.36-46H.9.11H2/t22-.23+.28?.29-.30+.31+.33-.34+.35+/m0/s1

>  <INCHI_KEY>
InChIKey=SFVJFSIQKBXNPZ-YTOPWECVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.5398973028424

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
708.169034976

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C35H32O16

>  <JCHEM_IUPAC>
(5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-21-{[(2R.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
2.4500313929999997

>  <ALOGPS_LOGS>
-3.25

>  <JCHEM_MASS>
708.619

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.104095243182647

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.662653008255557

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9471072047669624

>  <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

>  <JCHEM_REFRACTIVITY>
170.64709999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.98e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-21-{[(2R.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <IUPAC_name>
(5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-21-{[(2R.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15.17.19-hexaene-6.9.17.19-tetrol

>  <mass>
708.62

>  <empirical_formula>
C35H32O16

>  <atomic_composition_%w>
C (59.32%) - H (4.55%) - O (36.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
279.51

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
2.45

>  <topological_PSA>
268.68

>  <molecular_polarizability>
66.73

>  <molecular_polarizability_avg>
68.38

>  <rotatable_bonds>
4

>  <SMILES_format>
O[C@@H]1CO[C@H](O[C@H]2C3C4=C(O[C@@]2(OC2=C3C3=C(C[C@H](O)[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@H](O)[C@H]1O

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.44
8.00	2.36
9.00	1.71
10.00	-0.71
11.00	-4.42
12.00	-7.49
13.00	-9.99
14.00	-12.73

>  <Balaba_index>
1.13

>  <Harary_index>
286.11

>  <hyper_Wiener_index>
39794

>  <Platt_index>
182

>  <Randic_index>
24.27

>  <Szeged_index>
17504

>  <Wiener_index>
8536

>  <Wiener_polarity>
109

>  <vdwaals_surface_area>
858.33

>  <Accessible_Surface_Area>
786.54

>  <ASA_positive>
530.34

>  <ASA_negative>
256.20

>  <ASA_hydrophobic>
425.49

>  <ASA_polar>
361.05

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.17
10.00	-4.53
11.00	-5.86
12.00	-6.90
13.00	-8.26
14.00	-9.53

>  <isoelectric_point>
2.76

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.00
7.00	32.02
8.00	32.21
9.00	33.38
10.00	35.50
11.00	36.72
12.00	37.64
13.00	39.21
14.00	39.90

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	10.98
8.00	10.79
9.00	9.62
10.00	7.50
11.00	6.28
12.00	5.36
13.00	3.79
14.00	3.10

>  <refractivity>
170.65

>  <resonant_structures>
1

>  <number_of_bonds>
90

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
24

>  <chain_bonds>
15

>  <number_of_ring_bonds>
43

>  <number_of_atoms>
83

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
39

>  <number_of_rings>
8

>  <atoms_in_rings>
1;0;1;1;1;0;0;0;0;0;0;0;0;0;0;0;2;2;2;2;2;2;2;2;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
5

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
144.45

>  <maximal_proj_radius>
8.87

>  <minimal_proj_area>
93.29

>  <minimal_proj_radius>
7.05

$$$$
PE000185
  Mrv0541 05091616062D          

 74 84  0  0  0  0            999 V2000
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    0.1828   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -2.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3866   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0480    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2613   -2.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    3.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    2.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000185

>  <SMILES>
OCC1OC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49.18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54)25(58)7-16/h1-11.13-14.31.34.39-46.49-50.52-68H.12.15H2

>  <INCHI_KEY>
InChIKey=XIFRPUIQXADIQI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
23

>  <JCHEM_AVERAGE_POLARIZABILITY>
99.21964598150706

>  <JCHEM_DONOR_COUNT>
17

>  <JCHEM_EXACT_MASS>
1026.242987778

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C51H46O23

>  <JCHEM_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <ALOGPS_LOGP>
3.22

>  <JCHEM_LOGP>
3.140334449333333

>  <ALOGPS_LOGS>
-3.21

>  <JCHEM_MASS>
1026.8971

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.014325486138283

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.597666519734386

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.217717773419602

>  <JCHEM_POLAR_SURFACE_AREA>
399.2900000000001

>  <JCHEM_REFRACTIVITY>
249.1179000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
6.37e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <IUPAC_name>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <mass>
1026.90

>  <empirical_formula>
C51H46O23

>  <atomic_composition_%w>
C (59.65%) - H (4.52%) - O (35.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
391.94

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
17

>  <logP>
3.14

>  <topological_PSA>
399.29

>  <molecular_polarizability>
96.93

>  <molecular_polarizability_avg>
99.22

>  <rotatable_bonds>
7

>  <SMILES_format>
OCC1OC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C(O)C1O

>  <logD>
0.00	3.14
1.00	3.14
2.00	3.14
3.00	3.14
4.00	3.14
5.00	3.14
6.00	3.14
7.00	3.13
8.00	3.03
9.00	2.28
10.00	-0.54
11.00	-4.60
12.00	-7.35
13.00	-9.22
14.00	-11.72

>  <Balaba_index>
1.04

>  <Harary_index>
493.90

>  <hyper_Wiener_index>
128423

>  <Platt_index>
264

>  <Randic_index>
35.20

>  <Szeged_index>
45183

>  <Wiener_index>
22569

>  <Wiener_polarity>
162

>  <vdwaals_surface_area>
1234.10

>  <Accessible_Surface_Area>
1022.67

>  <ASA_positive>
694.62

>  <ASA_negative>
328.06

>  <ASA_hydrophobic>
528.44

>  <ASA_polar>
494.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.36
9.00	-2.27
10.00	-5.65
11.00	-7.77
12.00	-10.11
13.00	-12.47
14.00	-14.49

>  <isoelectric_point>
2.92

>  <H_bonds_acceptors_multiplicity>
46

>  <H_bonds_donors_multiplicity>
17

>  <H_bonds_accep_avg_multiplicity>
0.00	46.00
1.00	46.00
2.00	46.00
3.00	46.00
4.00	46.00
5.00	46.00
6.00	46.00
7.00	46.03
8.00	46.24
9.00	47.61
10.00	50.04
11.00	50.94
12.00	51.55
13.00	53.09
14.00	53.88

>  <H_bonds_donor_avg_multiplicity>
0.00	17.00
1.00	17.00
2.00	17.00
3.00	17.00
4.00	17.00
5.00	17.00
6.00	17.00
7.00	16.97
8.00	16.76
9.00	15.39
10.00	12.96
11.00	12.06
12.00	11.45
13.00	9.91
14.00	9.12

>  <refractivity>
249.12

>  <resonant_structures>
1

>  <number_of_bonds>
130

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
48

>  <aromatic_bonds>
36

>  <chain_bonds>
24

>  <number_of_ring_bonds>
60

>  <number_of_atoms>
120

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
5

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
11

>  <C_rings>
6

>  <atom_in_ring>
55

>  <number_of_rings>
11

>  <atoms_in_rings>
1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;2;2;0;0;2;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
11

>  <ring_systems>
6

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
7

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
190.43

>  <maximal_proj_radius>
11.62

>  <minimal_proj_area>
123.23

>  <minimal_proj_radius>
7.93

$$$$
PE000186
  Mrv0541 05091616072D          

 51 58  0  0  0  0            999 V2000
    0.7907   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2165   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6393   -2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9171    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7329    4.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7830   -3.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -4.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    3.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    2.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855    3.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 34 40  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000186

>  <SMILES>
OC1COC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8.10.22-23.28-31.33-34.36-46H.9.11H2

>  <INCHI_KEY>
InChIKey=SFVJFSIQKBXNPZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.28211020720708

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
708.169034976

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C35H32O16

>  <JCHEM_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19-tetrol

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
2.4500313929999997

>  <ALOGPS_LOGS>
-3.25

>  <JCHEM_MASS>
708.619

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.104095243182647

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.662653008255559

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9471072047669624

>  <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

>  <JCHEM_REFRACTIVITY>
170.6471000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.98e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19-tetrol

>  <IUPAC_name>
5.13-bis(3.4-dihydroxyphenyl)-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19-tetrol

>  <mass>
708.62

>  <empirical_formula>
C35H32O16

>  <atomic_composition_%w>
C (59.32%) - H (4.55%) - O (36.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
278.71

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
11

>  <logP>
2.45

>  <topological_PSA>
268.68

>  <molecular_polarizability>
66.73

>  <molecular_polarizability_avg>
67.87

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1COC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C1O

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.44
8.00	2.36
9.00	1.71
10.00	-0.71
11.00	-4.42
12.00	-7.49
13.00	-9.99
14.00	-12.73

>  <Balaba_index>
1.13

>  <Harary_index>
286.11

>  <hyper_Wiener_index>
39794

>  <Platt_index>
182

>  <Randic_index>
24.27

>  <Szeged_index>
17504

>  <Wiener_index>
8536

>  <Wiener_polarity>
109

>  <vdwaals_surface_area>
857.53

>  <Accessible_Surface_Area>
747.77

>  <ASA_positive>
507.50

>  <ASA_negative>
240.27

>  <ASA_hydrophobic>
391.45

>  <ASA_polar>
356.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-2.17
10.00	-4.53
11.00	-5.86
12.00	-6.90
13.00	-8.26
14.00	-9.53

>  <isoelectric_point>
2.76

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.00
7.00	32.02
8.00	32.21
9.00	33.38
10.00	35.50
11.00	36.72
12.00	37.64
13.00	39.21
14.00	39.90

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	10.98
8.00	10.79
9.00	9.62
10.00	7.50
11.00	6.28
12.00	5.36
13.00	3.79
14.00	3.10

>  <refractivity>
170.65

>  <resonant_structures>
1

>  <number_of_bonds>
90

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
24

>  <chain_bonds>
15

>  <number_of_ring_bonds>
43

>  <number_of_atoms>
83

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
39

>  <number_of_rings>
8

>  <atoms_in_rings>
2;2;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
5

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
139.77

>  <maximal_proj_radius>
9.21

>  <minimal_proj_area>
98.83

>  <minimal_proj_radius>
6.64

$$$$
PE000187
  Mrv0541 05091616092D          

 72 82  0  0  0  0            999 V2000
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    0.1828   -4.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -3.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -3.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5240   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -2.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -3.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3866   -4.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787   -1.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -4.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -0.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -1.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.9566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000187

>  <SMILES>
OC1COC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11.13-14.31-32.39-45.48-49.51-66H.12.15H2

>  <INCHI_KEY>
InChIKey=QWIMQWJUSBZQGZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
96.42547051045769

>  <JCHEM_DONOR_COUNT>
16

>  <JCHEM_EXACT_MASS>
996.232423092

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C50H44O22

>  <JCHEM_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <ALOGPS_LOGP>
3.33

>  <JCHEM_LOGP>
3.7706693913333336

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
996.8712

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.014325487969362

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.59766652113568

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.2177177725416835

>  <JCHEM_POLAR_SURFACE_AREA>
379.06000000000006

>  <JCHEM_REFRACTIVITY>
243.1554000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.28e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <IUPAC_name>
5.13-bis(3.4-dihydroxyphenyl)-7-[2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-21-[(3.4.5-trihydroxyoxan-2-yl)oxy]-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15(20).16.18-hexaene-6.9.17.19-tetrol

>  <mass>
996.87

>  <empirical_formula>
C50H44O22

>  <atomic_composition_%w>
C (60.24%) - H (4.45%) - O (35.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
380.01

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
16

>  <logP>
3.77

>  <topological_PSA>
379.06

>  <molecular_polarizability>
94.43

>  <molecular_polarizability_avg>
96.43

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1COC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C1O

>  <logD>
0.00	3.77
1.00	3.77
2.00	3.77
3.00	3.77
4.00	3.77
5.00	3.77
6.00	3.77
7.00	3.76
8.00	3.66
9.00	2.91
10.00	0.09
11.00	-3.97
12.00	-6.72
13.00	-8.59
14.00	-11.08

>  <Balaba_index>
0.91

>  <Harary_index>
474.84

>  <hyper_Wiener_index>
118104

>  <Platt_index>
258

>  <Randic_index>
34.25

>  <Szeged_index>
42454

>  <Wiener_index>
21028

>  <Wiener_polarity>
157

>  <vdwaals_surface_area>
1195.36

>  <Accessible_Surface_Area>
983.92

>  <ASA_positive>
665.55

>  <ASA_negative>
318.38

>  <ASA_hydrophobic>
519.74

>  <ASA_polar>
464.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.40
9.00	-2.37
10.00	-5.65
11.00	-7.82
12.00	-9.84
13.00	-12.15
14.00	-14.16

>  <isoelectric_point>
2.87

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
16

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.00
6.00	44.00
7.00	44.03
8.00	44.24
9.00	45.61
10.00	48.04
11.00	48.94
12.00	49.55
13.00	51.09
14.00	51.88

>  <H_bonds_donor_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	15.97
8.00	15.76
9.00	14.39
10.00	11.96
11.00	11.06
12.00	10.45
13.00	8.91
14.00	8.12

>  <refractivity>
243.16

>  <resonant_structures>
1

>  <number_of_bonds>
126

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
46

>  <aromatic_bonds>
36

>  <chain_bonds>
22

>  <number_of_ring_bonds>
60

>  <number_of_atoms>
116

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
5

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
11

>  <C_rings>
6

>  <atom_in_ring>
55

>  <number_of_rings>
11

>  <atoms_in_rings>
1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;2;2;0;0;2;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
11

>  <ring_systems>
6

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
7

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
12

>  <stereogenic_tetrahedral_atoms>
12

>  <maximal_proj_area>
187.76

>  <maximal_proj_radius>
11.66

>  <minimal_proj_area>
116.88

>  <minimal_proj_radius>
7.95

$$$$
PE000188
  Mrv0541 05091616102D          

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 26 27  1  0  0  0  0
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 28 45  1  1  0  0  0
 29 46  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000188

>  <SMILES>
[H][C@]1(O)CC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5[C@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]4([H])O)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.21.26-27.29.31-39H.9H2/t21-.26+.27+.29+.30-/m0/s1

>  <INCHI_KEY>
InChIKey=NSEWTSAADLNHNH-TXZJYACMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.84816355364475

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
576.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H24O12

>  <JCHEM_IUPAC>
(1R.5R.6S.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
3.590532096666666

>  <ALOGPS_LOGS>
-3.66

>  <JCHEM_MASS>
576.5044

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.10475378074171

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.663185265721914

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.877330901014532

>  <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

>  <JCHEM_REFRACTIVITY>
144.1963000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.5R.6S.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <IUPAC_name>
(1R.5R.6S.13S.21R)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <mass>
576.50

>  <empirical_formula>
C30H24O12

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
207.61

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
3.59

>  <topological_PSA>
209.76

>  <molecular_polarizability>
55.47

>  <molecular_polarizability_avg>
55.89

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(O)CC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5[C@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]4([H])O)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	3.59
1.00	3.59
2.00	3.59
3.00	3.59
4.00	3.59
5.00	3.59
6.00	3.59
7.00	3.58
8.00	3.50
9.00	2.85
10.00	0.44
11.00	-3.27
12.00	-6.27
13.00	-8.58
14.00	-11.25

>  <Balaba_index>
1.25

>  <Harary_index>
214.80

>  <hyper_Wiener_index>
23254

>  <Platt_index>
176

>  <Randic_index>
21.38

>  <Szeged_index>
11460

>  <Wiener_index>
5268

>  <Wiener_polarity>
91

>  <vdwaals_surface_area>
688.92

>  <Accessible_Surface_Area>
616.60

>  <ASA_positive>
404.03

>  <ASA_negative>
212.57

>  <ASA_hydrophobic>
321.19

>  <ASA_polar>
295.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-1.95
10.00	-3.75
11.00	-4.90
12.00	-5.96
13.00	-7.41
14.00	-8.39

>  <isoelectric_point>
2.58

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.20
9.00	25.37
10.00	27.49
11.00	28.70
12.00	29.50
13.00	31.04
14.00	31.86

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.98
8.00	8.80
9.00	7.63
10.00	5.51
11.00	4.30
12.00	3.50
13.00	1.96
14.00	1.14

>  <refractivity>
144.20

>  <resonant_structures>
1

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
24

>  <chain_bonds>
11

>  <number_of_ring_bonds>
37

>  <number_of_atoms>
66

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
7

>  <C_rings>
4

>  <atom_in_ring>
33

>  <number_of_rings>
7

>  <atoms_in_rings>
2;2;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
4

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
135.04

>  <maximal_proj_radius>
9.23

>  <minimal_proj_area>
68.48

>  <minimal_proj_radius>
6.31

$$$$
16130973
  Mrv0541 05091616112D          

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 41 42  2  0  0  0  0
 43 50  1  0  0  0  0
 43 53  2  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 54  1  0  0  0  0
 46 59  2  0  0  0  0
 47 60  1  6  0  0  0
 49 65  2  0  0  0  0
 49 66  1  0  0  0  0
 50 55  2  0  0  0  0
 51 61  1  0  0  0  0
 52 64  2  0  0  0  0
 53 63  1  0  0  0  0
 54 67  2  0  0  0  0
 55 56  1  0  0  0  0
 55 62  1  0  0  0  0
 56 58  1  0  0  0  0
 57 58  1  0  0  0  0
 57 70  1  6  0  0  0
 59 69  1  0  0  0  0
 60 73  2  0  0  0  0
 60 74  1  0  0  0  0
 61 68  2  0  0  0  0
 62 63  2  0  0  0  0
 64 68  1  0  0  0  0
 65 72  1  0  0  0  0
 66 75  2  0  0  0  0
 67 71  1  0  0  0  0
 69 71  2  0  0  0  0
 70 78  2  0  0  0  0
 70 79  1  0  0  0  0
 72 76  2  0  0  0  0
 73 77  1  0  0  0  0
 74 80  2  0  0  0  0
 75 76  1  0  0  0  0
 77 81  2  0  0  0  0
 78 82  1  0  0  0  0
 79 83  2  0  0  0  0
 80 81  1  0  0  0  0
 82 84  2  0  0  0  0
 83 84  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000189

>  <SMILES>
[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@]3(OC4=C(C5=C(C(O)=C4)[C@@]([H])([C@@H](O)[C@H](O5)C4=CC(O)=C(O)C=C4)C4=C(O)C=C(O)C5=C4O[C@@H]([C@H](O)C5)C4=CC(O)=C(O)C=C4)[C@]([H])([C@H]3O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79.84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14.16-18.39.48-55.59.61-79H.15H2/t39-.48-.49+.50-.51-.52-.53-.54-.55-.59-.60-/m1/s1

>  <INCHI_KEY>
InChIKey=QRQAODSINXAOBF-UKTWWWBFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
111.46186381762324

>  <JCHEM_DONOR_COUNT>
19

>  <JCHEM_EXACT_MASS>
1152.253552464

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C60H48O24

>  <JCHEM_IUPAC>
(1R.5R.6R.7S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-16-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15(20).16.18-hexaene-6.9.17.19.21-pentol

>  <ALOGPS_LOGP>
4.18

>  <JCHEM_LOGP>
6.231808093333333

>  <ALOGPS_LOGS>
-3.45

>  <JCHEM_MASS>
1153.0087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.982318555123022

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.597234609941756

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.198094089351533

>  <JCHEM_POLAR_SURFACE_AREA>
430.5200000000001

>  <JCHEM_REFRACTIVITY>
289.2128999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.5R.6R.7S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-16-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15(20).16.18-hexaene-6.9.17.19.21-pentol

>  <IUPAC_name>
(1R.5R.6R.7S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-16-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15.17.19-hexaene-6.9.17.19.21-pentol

>  <mass>
1153.01

>  <empirical_formula>
C60H48O24

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
385.91

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
19

>  <logP>
6.23

>  <topological_PSA>
430.52

>  <molecular_polarizability>
110.88

>  <molecular_polarizability_avg>
111.19

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1([C@@H](O)[C@H](OC2=C1C(O)=CC(O)=C2)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@]1(OC3=CC(O)=C4C(O[C@@H]([C@H](O)[C@@]4([H])C4=C5O[C@@H]([C@H](O)CC5=C(O)C=C4O)C4=CC(O)=C(O)C=C4)C4=CC(O)=C(O)C=C4)=C3[C@]2([H])[C@H]1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	6.23
1.00	6.23
2.00	6.23
3.00	6.23
4.00	6.23
5.00	6.23
6.00	6.23
7.00	6.22
8.00	6.13
9.00	5.32
10.00	1.84
11.00	-3.84
12.00	-7.91
13.00	-9.42
14.00	-10.37

>  <Balaba_index>
0.81

>  <Harary_index>
592.62

>  <hyper_Wiener_index>
202773

>  <Platt_index>
322

>  <Randic_index>
41.05

>  <Szeged_index>
66022

>  <Wiener_index>
32130

>  <Wiener_polarity>
187

>  <vdwaals_surface_area>
1361.47

>  <Accessible_Surface_Area>
1058.07

>  <ASA_positive>
695.22

>  <ASA_negative>
362.85

>  <ASA_hydrophobic>
547.93

>  <ASA_polar>
510.14

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.46
9.00	-2.85
10.00	-7.47
11.00	-10.51
12.00	-12.92
13.00	-15.55
14.00	-17.73

>  <isoelectric_point>
2.81

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
19

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.00
4.00	48.00
5.00	48.00
6.00	48.00
7.00	48.03
8.00	48.24
9.00	49.78
10.00	53.30
11.00	54.80
12.00	55.18
13.00	55.72
14.00	55.96

>  <H_bonds_donor_avg_multiplicity>
0.00	19.00
1.00	19.00
2.00	19.00
3.00	19.00
4.00	19.00
5.00	19.00
6.00	19.00
7.00	18.97
8.00	18.76
9.00	17.22
10.00	13.70
11.00	12.20
12.00	11.82
13.00	11.28
14.00	11.04

>  <refractivity>
289.21

>  <resonant_structures>
1

>  <number_of_bonds>
144

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
48

>  <aromatic_bonds>
48

>  <chain_bonds>
25

>  <number_of_ring_bonds>
71

>  <number_of_atoms>
132

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
5

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
48

>  <aromatic_rings>
8

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
8

>  <C_aromatic_rings>
8

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
13

>  <C_rings>
8

>  <atom_in_ring>
65

>  <number_of_rings>
13

>  <atoms_in_rings>
1;1;1;0;0;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;2;2;2;2;2;1;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;2;1;1;1;2;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
13

>  <ring_systems>
8

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
9

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
195.47

>  <maximal_proj_radius>
10.09

>  <minimal_proj_area>
141.05

>  <minimal_proj_radius>
7.91

$$$$
PE000193
  Mrv0541 05091616122D          

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    0.7185   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0035   -3.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5744   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132    1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3382   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7494    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    1.8439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2743    0.4166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1382    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    3.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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  4 18  1  0  0  0  0
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  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  6  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 27 30  1  1  0  0  0
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 34 40  1  0  0  0  0
 29  1  1  6  0  0  0
 27 19  1  6  0  0  0
  8 43  1  6  0  0  0
  9 44  1  1  0  0  0
 28 45  1  6  0  0  0
 29 46  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000193

>  <SMILES>
[H][C@]1(O)CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@]4([H])O)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.21.26-27.29.31-39H.9H2/t21-.26-.27+.29-.30+/m0/s1

>  <INCHI_KEY>
InChIKey=NSEWTSAADLNHNH-VCFSXNJSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.49040915478828

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
576.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H24O12

>  <JCHEM_IUPAC>
(1S.5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
3.590532096666666

>  <ALOGPS_LOGS>
-3.66

>  <JCHEM_MASS>
576.5044

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.10475378074171

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.663185265721914

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.877330901014532

>  <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

>  <JCHEM_REFRACTIVITY>
144.1963000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <IUPAC_name>
(1S.5R.6S.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <mass>
576.50

>  <empirical_formula>
C30H24O12

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
202.66

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
3.59

>  <topological_PSA>
209.76

>  <molecular_polarizability>
55.47

>  <molecular_polarizability_avg>
56.56

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(O)CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@]4([H])O)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	3.59
1.00	3.59
2.00	3.59
3.00	3.59
4.00	3.59
5.00	3.59
6.00	3.59
7.00	3.58
8.00	3.50
9.00	2.85
10.00	0.44
11.00	-3.27
12.00	-6.27
13.00	-8.58
14.00	-11.25

>  <Balaba_index>
1.25

>  <Harary_index>
214.80

>  <hyper_Wiener_index>
23254

>  <Platt_index>
176

>  <Randic_index>
21.38

>  <Szeged_index>
11460

>  <Wiener_index>
5268

>  <Wiener_polarity>
91

>  <vdwaals_surface_area>
691.57

>  <Accessible_Surface_Area>
672.99

>  <ASA_positive>
437.17

>  <ASA_negative>
235.81

>  <ASA_hydrophobic>
359.17

>  <ASA_polar>
313.82

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-1.95
10.00	-3.75
11.00	-4.90
12.00	-5.96
13.00	-7.41
14.00	-8.39

>  <isoelectric_point>
2.58

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.20
9.00	25.37
10.00	27.49
11.00	28.70
12.00	29.50
13.00	31.04
14.00	31.86

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.98
8.00	8.80
9.00	7.63
10.00	5.51
11.00	4.30
12.00	3.50
13.00	1.96
14.00	1.14

>  <refractivity>
144.20

>  <resonant_structures>
1

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
24

>  <chain_bonds>
11

>  <number_of_ring_bonds>
37

>  <number_of_atoms>
66

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
7

>  <C_rings>
4

>  <atom_in_ring>
33

>  <number_of_rings>
7

>  <atoms_in_rings>
2;2;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
4

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
135.58

>  <maximal_proj_radius>
8.55

>  <minimal_proj_area>
81.35

>  <minimal_proj_radius>
7.17

$$$$
PE000194
  Mrv0541 05091616132D          

 46 52  0  0  0  0            999 V2000
    1.4334   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -2.2289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4334   -2.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1473   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -3.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -3.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -3.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473    1.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    1.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1381    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2741    0.4165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1381    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631    0.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757    4.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    3.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -3.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -4.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -3.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -3.1037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  1  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  1  0  0  0
 28 29  1  0  0  0  0
 28 36  1  1  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 34 40  1  0  0  0  0
 29  1  1  6  0  0  0
 27 19  1  6  0  0  0
  8 43  1  6  0  0  0
  9 44  1  6  0  0  0
 28 45  1  6  0  0  0
 29 46  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000194

>  <SMILES>
[H][C@@]1(O)CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@]4([H])O)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8.10.21.26-27.29.31-39H.9H2/t21-.26+.27-.29+.30-/m1/s1

>  <INCHI_KEY>
InChIKey=NSEWTSAADLNHNH-JXCVSLFXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.55384807593755

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
576.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H24O12

>  <JCHEM_IUPAC>
(1S.5R.6R.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
3.590532096666666

>  <ALOGPS_LOGS>
-3.66

>  <JCHEM_MASS>
576.5044

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.10475378074171

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.663185265721914

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.877330901014532

>  <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

>  <JCHEM_REFRACTIVITY>
144.1963000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.5R.6R.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <IUPAC_name>
(1S.5R.6R.13R.21S)-5.13-bis(3.4-dihydroxyphenyl)-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2.8.10.15.17.19-hexaene-6.9.17.19.21-pentol

>  <mass>
576.50

>  <empirical_formula>
C30H24O12

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
204.49

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
9

>  <logP>
3.59

>  <topological_PSA>
209.76

>  <molecular_polarizability>
55.47

>  <molecular_polarizability_avg>
56.60

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O)C=C3O[C@]4(OC5=CC(O)=CC(O)=C5[C@@]([H])(C3=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@]4([H])O)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	3.59
1.00	3.59
2.00	3.59
3.00	3.59
4.00	3.59
5.00	3.59
6.00	3.59
7.00	3.58
8.00	3.50
9.00	2.85
10.00	0.44
11.00	-3.27
12.00	-6.27
13.00	-8.58
14.00	-11.25

>  <Balaba_index>
1.25

>  <Harary_index>
214.80

>  <hyper_Wiener_index>
23254

>  <Platt_index>
176

>  <Randic_index>
21.38

>  <Szeged_index>
11460

>  <Wiener_index>
5268

>  <Wiener_polarity>
91

>  <vdwaals_surface_area>
692.06

>  <Accessible_Surface_Area>
670.51

>  <ASA_positive>
433.81

>  <ASA_negative>
236.70

>  <ASA_hydrophobic>
356.35

>  <ASA_polar>
314.16

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.42
9.00	-1.95
10.00	-3.75
11.00	-4.90
12.00	-5.96
13.00	-7.41
14.00	-8.39

>  <isoelectric_point>
2.58

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.02
8.00	24.20
9.00	25.37
10.00	27.49
11.00	28.70
12.00	29.50
13.00	31.04
14.00	31.86

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.98
8.00	8.80
9.00	7.63
10.00	5.51
11.00	4.30
12.00	3.50
13.00	1.96
14.00	1.14

>  <refractivity>
144.20

>  <resonant_structures>
1

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
24

>  <chain_bonds>
11

>  <number_of_ring_bonds>
37

>  <number_of_atoms>
66

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
7

>  <C_rings>
4

>  <atom_in_ring>
33

>  <number_of_rings>
7

>  <atoms_in_rings>
2;2;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
4

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
133.57

>  <maximal_proj_radius>
8.51

>  <minimal_proj_area>
80.92

>  <minimal_proj_radius>
7.16

$$$$
Structure #1
  Mrv0541 05091616152D          

 59 66  0  0  0  0            999 V2000
   -4.8517    1.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    2.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5661    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 59  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000195

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@]3([H])C4=C(O[C@]2(OC2=C3C3=C(CC[C@]([H])(O3)C3=CC(O)=C(O)C=C3)C=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H34O15/c37-13-26-30(44)31(45)32(46)35(48-26)49-34-29-27-22(43)11-17(38)12-25(27)51-36(34.16-4-6-19(40)21(42)10-16)50-24-8-3-14-2-7-23(47-33(14)28(24)29)15-1-5-18(39)20(41)9-15/h1.3-6.8-12.23.26.29-32.34-35.37-46H.2.7.13H2/t23-.26+.29+.30-.31-.32+.34+.35+.36+/m0/s1

>  <INCHI_KEY>
InChIKey=MVLCXMXCRQYNIC-TWULTLMFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.60907961627169

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
706.189770418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H34O15

>  <JCHEM_IUPAC>
(2R.3R.4S.5R.6R)-2-{[(1R.5S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-17.19-dihydroxy-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
2.41

>  <JCHEM_LOGP>
3.198165379666666

>  <ALOGPS_LOGS>
-3.43

>  <JCHEM_MASS>
706.6462

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.189618496524249

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.714595558657553

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678622313234082

>  <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

>  <JCHEM_REFRACTIVITY>
173.26720000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5R.6R)-2-{[(1R.5S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-17.19-dihydroxy-4.12.14-trioxapentacyclo[11.7.1.0^{2.11}.0^{3.8}.0^{15.20}]henicosa-2(11).3(8).9.15(20).16.18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
(2R.3R.4S.5R.6R)-2-{[(1R.5S.13R.21R)-5.13-bis(3.4-dihydroxyphenyl)-17.19-dihydroxy-4.12.14-trioxapentacyclo[11.7.1.0².¹¹.0³.?.0¹?.²?]henicosa-2(11).3(8).9.15(20).16.18-hexaen-21-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
706.65

>  <empirical_formula>
C36H34O15

>  <atomic_composition_%w>
C (61.19%) - H (4.85%) - O (33.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
278.36

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
3.20

>  <topological_PSA>
248.45

>  <molecular_polarizability>
67.89

>  <molecular_polarizability_avg>
69.37

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@]3([H])C4=C(O[C@]2(OC2=C3C3=C(CC[C@]([H])(O3)C3=CC(O)=C(O)C=C3)C=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	3.20
1.00	3.20
2.00	3.20
3.00	3.20
4.00	3.20
5.00	3.20
6.00	3.20
7.00	3.19
8.00	3.12
9.00	2.55
10.00	0.55
11.00	-2.38
12.00	-4.83
13.00	-7.19
14.00	-10.22

>  <Balaba_index>
1.11

>  <Harary_index>
284.02

>  <hyper_Wiener_index>
40985

>  <Platt_index>
228

>  <Randic_index>
27.19

>  <Szeged_index>
17470

>  <Wiener_index>
8658

>  <Wiener_polarity>
108

>  <vdwaals_surface_area>
879.99

>  <Accessible_Surface_Area>
790.52

>  <ASA_positive>
549.70

>  <ASA_negative>
240.82

>  <ASA_hydrophobic>
464.50

>  <ASA_polar>
326.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.05
8.00	-0.40
9.00	-2.00
10.00	-3.87
11.00	-4.89
12.00	-5.77
13.00	-7.16
14.00	-8.26

>  <isoelectric_point>
2.76

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.02
8.00	30.18
9.00	31.19
10.00	32.82
11.00	33.79
12.00	34.70
13.00	36.35
14.00	37.46

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	9.98
8.00	9.82
9.00	8.81
10.00	7.18
11.00	6.21
12.00	5.30
13.00	3.65
14.00	2.54

>  <refractivity>
173.27

>  <resonant_structures>
1

>  <number_of_bonds>
92

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
24

>  <chain_bonds>
15

>  <number_of_ring_bonds>
43

>  <number_of_atoms>
85

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
39

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;2;2;1;1;1;1;1;1;0;0;0;0;1;1;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
4

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
142.55

>  <maximal_proj_radius>
9.44

>  <minimal_proj_area>
96.81

>  <minimal_proj_radius>
6.86

$$$$
PE000196
  Mrv0541 05091616162D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000196

>  <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14.16-18.40.48-57.61-80H.15H2/t40-.48-.49+.50-.51-.52-.53-.54-.55-.56-.57-/m1/s1

>  <INCHI_KEY>
InChIKey=QFLMUASKTWGRQE-JNIIMKSASA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
115.37224485783078

>  <JCHEM_DONOR_COUNT>
20

>  <JCHEM_EXACT_MASS>
1154.269202528

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C60H50O24

>  <JCHEM_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
4.05

>  <JCHEM_LOGP>
5.757021010333332

>  <ALOGPS_LOGS>
-3.30

>  <JCHEM_MASS>
1155.0246

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.020847148787773

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.610721987894308

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.2146223756239864

>  <JCHEM_POLAR_SURFACE_AREA>
441.5200000000001

>  <JCHEM_REFRACTIVITY>
291.52459999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.76e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
1155.02

>  <empirical_formula>
C60H50O24

>  <atomic_composition_%w>
C (62.39%) - H (4.36%) - O (33.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
383.90

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
20

>  <logP>
5.76

>  <topological_PSA>
441.52

>  <molecular_polarizability>
111.53

>  <molecular_polarizability_avg>
115.38

>  <rotatable_bonds>
7

>  <SMILES_format>
O[C@@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C([C@@H]5[C@@H](O)[C@H](OC6=C([C@@H]7[C@@H](O)[C@H](OC8=CC(O)=CC(O)=C78)C7=CC=C(O)C(O)=C7)C(O)=CC(O)=C56)C5=CC=C(O)C(O)=C5)C(O)=CC(O)=C34)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

>  <logD>
0.00	5.76
1.00	5.76
2.00	5.76
3.00	5.76
4.00	5.76
5.00	5.76
6.00	5.76
7.00	5.75
8.00	5.65
9.00	4.91
10.00	2.07
11.00	-2.02
12.00	-4.75
13.00	-6.56
14.00	-9.04

>  <Balaba_index>
0.93

>  <Harary_index>
586.81

>  <hyper_Wiener_index>
204092

>  <Platt_index>
296

>  <Randic_index>
39.91

>  <Szeged_index>
60908

>  <Wiener_index>
32304

>  <Wiener_polarity>
180

>  <vdwaals_surface_area>
1381.66

>  <Accessible_Surface_Area>
1185.78

>  <ASA_positive>
781.47

>  <ASA_negative>
404.31

>  <ASA_hydrophobic>
640.62

>  <ASA_polar>
545.16

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.38
9.00	-2.49
10.00	-7.51
11.00	-11.28
12.00	-13.50
13.00	-16.10
14.00	-18.52

>  <isoelectric_point>
2.90

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
20

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.00
4.00	48.00
5.00	48.00
6.00	48.00
7.00	48.02
8.00	48.23
9.00	49.60
10.00	52.07
11.00	52.95
12.00	53.53
13.00	55.06
14.00	55.87

>  <H_bonds_donor_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	19.98
8.00	19.77
9.00	18.40
10.00	15.93
11.00	15.05
12.00	14.47
13.00	12.94
14.00	12.13

>  <refractivity>
291.52

>  <resonant_structures>
1

>  <number_of_bonds>
145

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
47

>  <aromatic_bonds>
48

>  <chain_bonds>
27

>  <number_of_ring_bonds>
68

>  <number_of_atoms>
134

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
48

>  <aromatic_rings>
8

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
8

>  <C_aromatic_rings>
8

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
12

>  <C_rings>
8

>  <atom_in_ring>
64

>  <number_of_rings>
12

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
12

>  <ring_systems>
8

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
8

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
234.65

>  <maximal_proj_radius>
12.08

>  <minimal_proj_area>
132.33

>  <minimal_proj_radius>
8.78

$$$$
PE000197
  Mrv0541 05091616172D          

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    2.9465    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496    2.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5766    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    1.9504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9569    1.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    2.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    2.7473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2411    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109    1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1860    1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    0.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 47  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000197

>  <SMILES>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(CC1=C(O)C=C(O)C3=C1O[C@]([H])(C1=CC=C(O)C(O)=C1)[C@@]([H])(O)C3)=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C31H28O12/c32-18-3-1-12(5-24(18)38)28-26(40)8-16-22(36)10-20(34)14(30(16)42-28)7-15-21(35)11-23(37)17-9-27(41)29(43-31(15)17)13-2-4-19(33)25(39)6-13/h1-6.10-11.26-29.32-41H.7-9H2/t26-.27-.28+.29+/m0/s1

>  <INCHI_KEY>
InChIKey=KATSZCAOGZFWJD-QUAHOIDUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.599326467806556

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
592.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C31H28O12

>  <JCHEM_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-{[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]methyl}-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
2.17

>  <JCHEM_LOGP>
3.7087622416666655

>  <ALOGPS_LOGS>
-4.04

>  <JCHEM_MASS>
592.5468

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.00792260056114

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.627474987162207

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.397440340922462

>  <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

>  <JCHEM_REFRACTIVITY>
151.67859999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
5.42e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-{[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]methyl}-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3S)-2-(3.4-dihydroxyphenyl)-8-{[(2R.3S)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]methyl}-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
592.55

>  <empirical_formula>
C31H28O12

>  <atomic_composition_%w>
C (62.84%) - H (4.76%) - O (32.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
234.25

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
10

>  <logP>
3.71

>  <topological_PSA>
220.76

>  <molecular_polarizability>
57.88

>  <molecular_polarizability_avg>
58.83

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C(CC1=C3O[C@]([H])(C4=CC=C(O)C(O)=C4)[C@@]([H])(O)CC3=C(O)C=C1O)=C(O)C=C2O

>  <logD>
0.00	3.71
1.00	3.71
2.00	3.71
3.00	3.71
4.00	3.71
5.00	3.71
6.00	3.70
7.00	3.64
8.00	3.24
9.00	2.13
10.00	-0.00
11.00	-2.98
12.00	-5.95
13.00	-8.79
14.00	-11.62

>  <Balaba_index>
1.06

>  <Harary_index>
210.07

>  <hyper_Wiener_index>
31085

>  <Platt_index>
170

>  <Randic_index>
21.79

>  <Szeged_index>
11064

>  <Wiener_index>
6232

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
746.07

>  <Accessible_Surface_Area>
703.54

>  <ASA_positive>
480.58

>  <ASA_negative>
222.96

>  <ASA_hydrophobic>
387.39

>  <ASA_polar>
316.15

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.03
7.00	-0.25
8.00	-1.25
9.00	-2.70
10.00	-4.17
11.00	-5.49
12.00	-6.60
13.00	-7.82
14.00	-9.04

>  <isoelectric_point>
2.34

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.43
7.00	27.69
8.00	38.69
9.00	35.23
10.00	22.20
11.00	23.59
12.00	31.57
13.00	38.81
14.00	33.40

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.01
6.00	10.13
7.00	11.11
8.00	14.29
9.00	11.84
10.00	5.61
11.00	4.42
12.00	4.40
13.00	3.44
14.00	2.24

>  <refractivity>
151.68

>  <resonant_structures>
1

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
24

>  <chain_bonds>
14

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
71

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
6

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;1;0;0;0;0;1;2;2;1;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
130.52

>  <maximal_proj_radius>
9.62

>  <minimal_proj_area>
79.48

>  <minimal_proj_radius>
5.53

$$$$
PE000198
  Mrv0541 05091616192D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000198

>  <SMILES>
[H][C@@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17.19-22.49.59-71.76-100H.18H2/t49-.59-.60+.61-.62+.63-.64-.65-.66-.67-.68-.69-.70-.71-/m1/s1

>  <INCHI_KEY>
InChIKey=QRFZGLTZLZZHCM-NWYMYRDLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
30

>  <JCHEM_AVERAGE_POLARIZABILITY>
144.87779477912466

>  <JCHEM_DONOR_COUNT>
25

>  <JCHEM_EXACT_MASS>
1442.332590644

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C75H62O30

>  <JCHEM_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
4.40

>  <JCHEM_LOGP>
7.077659008666665

>  <ALOGPS_LOGS>
-3.27

>  <JCHEM_MASS>
1443.2768

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.986253351747136

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.59567349255703

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.2146223756239864

>  <JCHEM_POLAR_SURFACE_AREA>
551.9000000000002

>  <JCHEM_REFRACTIVITY>
364.03289999999987

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
7.74e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-8-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-4-yl]-4-[(2R.3R.4R)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R.4S)-2-(3.4-dihydroxyphenyl)-4-[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-8-yl]-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
1443.28

>  <empirical_formula>
C75H62O30

>  <atomic_composition_%w>
C (62.41%) - H (4.33%) - O (33.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
488.69

>  <H_bonds_acceptors>
30

>  <H_bonds_donors>
25

>  <logP>
7.08

>  <topological_PSA>
551.90

>  <molecular_polarizability>
139.24

>  <molecular_polarizability_avg>
144.89

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O)C=C(O)C(=C2O[C@]1([H])C1=CC=C(O)C(O)=C1)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C(=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O)[C@@]1([H])C2=C(O)C=C(O)C=C2O[C@]([H])(C2=CC=C(O)C(O)=C2)[C@]1([H])O

>  <logD>
0.00	7.08
1.00	7.08
2.00	7.08
3.00	7.08
4.00	7.08
5.00	7.08
6.00	7.08
7.00	7.07
8.00	6.97
9.00	6.18
10.00	2.94
11.00	-1.98
12.00	-5.31
13.00	-6.89
14.00	-8.59

>  <Balaba_index>
0.80

>  <Harary_index>
811.77

>  <hyper_Wiener_index>
421670

>  <Platt_index>
456

>  <Randic_index>
54.85

>  <Szeged_index>
110470

>  <Wiener_index>
58230

>  <Wiener_polarity>
228

>  <vdwaals_surface_area>
1719.26

>  <Accessible_Surface_Area>
1444.40

>  <ASA_positive>
951.88

>  <ASA_negative>
492.51

>  <ASA_hydrophobic>
777.19

>  <ASA_polar>
667.21

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.58
9.00	-3.64
10.00	-9.62
11.00	-13.85
12.00	-16.52
13.00	-19.82
14.00	-23.08

>  <isoelectric_point>
2.87

>  <H_bonds_acceptors_multiplicity>
60

>  <H_bonds_donors_multiplicity>
25

>  <H_bonds_accep_avg_multiplicity>
0.00	60.00
1.00	60.00
2.00	60.00
3.00	60.00
4.00	60.00
5.00	60.00
6.00	60.00
7.00	60.03
8.00	60.24
9.00	61.74
10.00	64.77
11.00	65.89
12.00	66.34
13.00	67.37
14.00	67.91

>  <H_bonds_donor_avg_multiplicity>
0.00	25.00
1.00	25.00
2.00	25.00
3.00	25.00
4.00	25.00
5.00	25.00
6.00	25.00
7.00	24.97
8.00	24.76
9.00	23.26
10.00	20.23
11.00	19.11
12.00	18.66
13.00	17.63
14.00	17.09

>  <refractivity>
364.03

>  <resonant_structures>
1

>  <number_of_bonds>
181

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
59

>  <aromatic_bonds>
60

>  <chain_bonds>
34

>  <number_of_ring_bonds>
85

>  <number_of_atoms>
167

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
5

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
60

>  <aromatic_rings>
10

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
10

>  <C_aromatic_rings>
10

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
15

>  <C_rings>
10

>  <atom_in_ring>
80

>  <number_of_rings>
15

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;2;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
15

>  <ring_systems>
10

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
10

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
270.61

>  <maximal_proj_radius>
13.86

>  <minimal_proj_area>
151.21

>  <minimal_proj_radius>
9.92

$$$$
PE000199
  Mrv0541 05091616202D          

 32 35  0  0  0  0            999 V2000
   -1.7868    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000199

>  <SMILES>
OCC1OC(OC2CC3=C(OC2C2=CC(O)=C(O)C=C2)C=C(O)C=C3O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5.15-29H.6-7H2

>  <INCHI_KEY>
InChIKey=YOVYWMDLYSJYPO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.08355922926832

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
452.13186161

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O11

>  <JCHEM_IUPAC>
2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-0.02

>  <JCHEM_LOGP>
0.02427136966666618

>  <ALOGPS_LOGS>
-2.30

>  <JCHEM_MASS>
452.4087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.62205665364308

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.00365037222607

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083556126551

>  <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

>  <JCHEM_REFRACTIVITY>
106.413

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.26e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
452.41

>  <empirical_formula>
C21H24O11

>  <atomic_composition_%w>
C (55.75%) - H (5.35%) - O (38.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
207.91

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
0.02

>  <topological_PSA>
189.53

>  <molecular_polarizability>
42.18

>  <molecular_polarizability_avg>
43.08

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2CC3=C(OC2C2=CC=C(O)C(O)=C2)C=C(O)C=C3O)C(O)C(O)C1O

>  <logD>
0.00	0.02
1.00	0.02
2.00	0.02
3.00	0.02
4.00	0.02
5.00	0.02
6.00	0.02
7.00	0.02
8.00	-0.02
9.00	-0.32
10.00	-1.53
11.00	-3.56
12.00	-5.62
13.00	-7.80
14.00	-10.59

>  <Balaba_index>
1.54

>  <Harary_index>
135.87

>  <hyper_Wiener_index>
10992

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
4787

>  <Wiener_index>
2753

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
580.10

>  <Accessible_Surface_Area>
565.75

>  <ASA_positive>
390.74

>  <ASA_negative>
175.01

>  <ASA_hydrophobic>
305.68

>  <ASA_polar>
260.07

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.85
11.00	-2.84
12.00	-3.87
13.00	-5.25
14.00	-6.27

>  <isoelectric_point>
3.03

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.01
8.00	22.09
9.00	22.66
10.00	23.79
11.00	24.67
12.00	25.54
13.00	26.97
14.00	28.14

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.91
9.00	7.34
10.00	6.21
11.00	5.33
12.00	4.46
13.00	3.03
14.00	1.86

>  <refractivity>
106.41

>  <resonant_structures>
1

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;1;1;0;1;1;0;1;1;0;0;0;1;1;1;1;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
98.05

>  <maximal_proj_radius>
6.97

>  <minimal_proj_area>
77.42

>  <minimal_proj_radius>
6.50

$$$$
439246
  Mrv0541 05091616212D          

 20 22  0  0  1  0            999 V2000
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000201

>  <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6.13.16-18H.7H2/t13-/m0/s1

>  <INCHI_KEY>
InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.53181654059037

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.47

>  <JCHEM_LOGP>
2.835108050333333

>  <ALOGPS_LOGS>
-3.11

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.456049688627601

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.909758537603404

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8613196540490984

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.28980000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.14e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
naringenin

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
65.39

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.84

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.53

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	2.84
1.00	2.84
2.00	2.84
3.00	2.84
4.00	2.84
5.00	2.83
6.00	2.83
7.00	2.78
8.00	2.48
9.00	1.62
10.00	0.30
11.00	-1.23
12.00	-2.66
13.00	-3.43
14.00	-3.62

>  <Balaba_index>
1.50

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2526

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
348.65

>  <Accessible_Surface_Area>
410.47

>  <ASA_positive>
267.85

>  <ASA_negative>
142.62

>  <ASA_hydrophobic>
255.84

>  <ASA_polar>
154.63

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.59
9.00	-1.20
10.00	-1.92
11.00	-2.61
12.00	-2.94
13.00	-3.00
14.00	-3.01

>  <isoelectric_point>
2.03

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.11
8.00	10.58
9.00	11.20
10.00	11.95
11.00	12.66
12.00	12.95
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.89
8.00	2.42
9.00	1.80
10.00	1.05
11.00	0.34
12.00	0.05
13.00	0.00
14.00	0.00

>  <refractivity>
71.29

>  <resonant_structures>
5

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
71.13

>  <maximal_proj_radius>
5.96

>  <minimal_proj_area>
43.88

>  <minimal_proj_radius>
5.05

$$$$
440735
  Mrv0541 05091616222D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000202

>  <SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5.13.16-19H.6H2/t13-/m0/s1

>  <INCHI_KEY>
InChIKey=SBHXYTNGIZCORC-ZDUSSCGKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.306957295665686

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
288.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O6

>  <JCHEM_IUPAC>
(2S)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.15

>  <JCHEM_LOGP>
2.5315427286666665

>  <ALOGPS_LOGS>
-2.90

>  <JCHEM_MASS>
288.2522

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.218604862536194

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.9001377851185595

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8613197275197697

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.27070000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eriodictyol

>  <IUPAC_name>
(2S)-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
288.25

>  <empirical_formula>
C15H12O6

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.38

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.53

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
27.31

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC2=C(C(=O)C[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1

>  <logD>
0.00	2.53
1.00	2.53
2.00	2.53
3.00	2.53
4.00	2.53
5.00	2.53
6.00	2.53
7.00	2.48
8.00	2.17
9.00	1.24
10.00	-0.20
11.00	-1.72
12.00	-3.07
13.00	-4.18
14.00	-5.17

>  <Balaba_index>
1.45

>  <Harary_index>
73.24

>  <hyper_Wiener_index>
2934

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1686

>  <Wiener_index>
896

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
358.09

>  <Accessible_Surface_Area>
411.86

>  <ASA_positive>
275.92

>  <ASA_negative>
135.94

>  <ASA_hydrophobic>
226.64

>  <ASA_polar>
185.21

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.62
9.00	-1.33
10.00	-2.01
11.00	-2.66
12.00	-3.22
13.00	-3.79
14.00	-3.98

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.11
8.00	12.60
9.00	13.32
10.00	14.04
11.00	14.69
12.00	15.13
13.00	15.68
14.00	15.96

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.89
8.00	3.40
9.00	2.68
10.00	1.96
11.00	1.31
12.00	0.87
13.00	0.32
14.00	0.04

>  <refractivity>
73.27

>  <resonant_structures>
5

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
73.17

>  <maximal_proj_radius>
5.95

>  <minimal_proj_area>
43.22

>  <minimal_proj_radius>
4.94

$$$$
72281
  Mrv0541 05091616232D          

 22 24  0  0  1  0            999 V2000
    5.9369    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000203

>  <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6.14.17-19H.7H2.1H3/t14-/m0/s1

>  <INCHI_KEY>
InChIKey=AIONOLUJZLIMTK-AWEZNQCLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.30120362796301

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
302.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O6

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.52

>  <JCHEM_LOGP>
2.6774367846666665

>  <ALOGPS_LOGS>
-3.34

>  <JCHEM_MASS>
302.2788

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.7433115037746

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.916038130451656

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8613197275200912

>  <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

>  <JCHEM_REFRACTIVITY>
77.75300000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hesperetin

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
302.28

>  <empirical_formula>
C16H14O6

>  <atomic_composition_%w>
C (63.57%) - H (4.67%) - O (31.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
83.53

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.68

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.84

>  <molecular_polarizability_avg>
29.30

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	2.68
1.00	2.68
2.00	2.68
3.00	2.68
4.00	2.68
5.00	2.68
6.00	2.67
7.00	2.63
8.00	2.33
9.00	1.53
10.00	0.37
11.00	-1.11
12.00	-2.65
13.00	-3.51
14.00	-3.72

>  <Balaba_index>
1.64

>  <Harary_index>
77.86

>  <hyper_Wiener_index>
3587

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1919

>  <Wiener_index>
1038

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
395.96

>  <Accessible_Surface_Area>
469.92

>  <ASA_positive>
343.72

>  <ASA_negative>
126.20

>  <ASA_hydrophobic>
310.37

>  <ASA_polar>
159.55

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.57
9.00	-1.09
10.00	-1.78
11.00	-2.59
12.00	-2.94
13.00	-3.00
14.00	-3.02

>  <isoelectric_point>
2.05

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.11
8.00	12.56
9.00	13.08
10.00	13.79
11.00	14.63
12.00	14.95
13.00	14.99
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.89
8.00	2.44
9.00	1.92
10.00	1.21
11.00	0.37
12.00	0.05
13.00	0.01
14.00	0.00

>  <refractivity>
77.75

>  <resonant_structures>
5

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
73.94

>  <maximal_proj_radius>
6.09

>  <minimal_proj_area>
49.76

>  <minimal_proj_radius>
4.47

$$$$
83489
  Mrv0541 05091616242D          

 42 46  0  0  1  0            999 V2000
    9.2971    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7324   -0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7452   -4.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131    0.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7260    0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7229    1.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0068    2.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0227   -2.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7356   -1.6368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0259   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7420   -3.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2939    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0164   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4549   -2.8716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1709   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  6  0  0  0
 24  5  1  1  0  0  0
  5 28  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  6  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  1  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000206

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6.9.16.18.20-30.32-37H.7-8H2.1H3/t9-.16-.18+.20-.21+.22+.23-.24+.25+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=OMQADRGFMLGFJF-MNPJBKLOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.437560707255855

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
596.174120354

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H32O15

>  <JCHEM_IUPAC>
(2S)-2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.35

>  <JCHEM_LOGP>
-0.4604510436666664

>  <ALOGPS_LOGS>
-2.23

>  <JCHEM_MASS>
596.534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.926922366640316

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.11962421330882

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297116

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
136.2847

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.53e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eriocitrin

>  <IUPAC_name>
(2S)-2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
596.53

>  <empirical_formula>
C27H32O15

>  <atomic_composition_%w>
C (54.36%) - H (5.41%) - O (40.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
296.25

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.46

>  <topological_PSA>
245.29

>  <molecular_polarizability>
54.79

>  <molecular_polarizability_avg>
57.44

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(=O)C[C@H](O4)C4=CC(O)=C(O)C=C4)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.46
1.00	-0.46
2.00	-0.46
3.00	-0.46
4.00	-0.46
5.00	-0.46
6.00	-0.46
7.00	-0.46
8.00	-0.49
9.00	-0.73
10.00	-1.69
11.00	-3.31
12.00	-4.86
13.00	-7.07
14.00	-10.77

>  <Balaba_index>
1.09

>  <Harary_index>
193.16

>  <hyper_Wiener_index>
37468

>  <Platt_index>
138

>  <Randic_index>
19.85

>  <Szeged_index>
10836

>  <Wiener_index>
6608

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
767.75

>  <Accessible_Surface_Area>
713.65

>  <ASA_positive>
496.43

>  <ASA_negative>
217.23

>  <ASA_hydrophobic>
405.01

>  <ASA_polar>
308.64

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.85
10.00	-2.30
11.00	-3.09
12.00	-4.13
13.00	-5.84
14.00	-7.26

>  <isoelectric_point>
3.08

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.01
8.00	30.07
9.00	30.51
10.00	31.46
11.00	32.05
12.00	32.94
13.00	34.90
14.00	36.51

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.99
8.00	8.93
9.00	8.49
10.00	7.54
11.00	6.95
12.00	6.06
13.00	4.10
14.00	2.49

>  <refractivity>
136.28

>  <resonant_structures>
5

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
146.45

>  <maximal_proj_radius>
8.62

>  <minimal_proj_area>
81.98

>  <minimal_proj_radius>
6.71

$$$$
10621
  Mrv0541 05091616252D          

 43 47  0  0  1  0            999 V2000
    9.5685    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038   -0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0165   -4.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974    0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9943    1.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2782    2.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2941   -2.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0070   -1.6368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2973   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0134   -3.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5653    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2878   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7263   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4423   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
 21  2  1  6  0  0  0
  2 25  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  6  0  0  0
 24  5  1  1  0  0  0
  5 28  1  0  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  6  0  0  0
 11 30  1  0  0  0  0
 11 33  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 34 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000207

>  <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7.10.17.19.21-30.32-37H.8-9H2.1-2H3/t10-.17-.19+.21-.22+.23+.24-.25+.26+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=QUQPHWDTPGMPEX-QJBIFVCTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.43725769470679

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
610.189770418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O15

>  <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.27

>  <JCHEM_LOGP>
-0.31455698766666607

>  <ALOGPS_LOGS>
-2.36

>  <JCHEM_MASS>
610.5606

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.112830323280505

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.513046937841862

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

>  <JCHEM_REFRACTIVITY>
140.76699999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.69e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hesperidin

>  <IUPAC_name>
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
610.56

>  <empirical_formula>
C28H34O15

>  <atomic_composition_%w>
C (55.08%) - H (5.61%) - O (39.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
292.58

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-0.31

>  <topological_PSA>
234.29

>  <molecular_polarizability>
56.68

>  <molecular_polarizability_avg>
59.44

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

>  <logD>
0.00	-0.31
1.00	-0.31
2.00	-0.31
3.00	-0.31
4.00	-0.31
5.00	-0.31
6.00	-0.31
7.00	-0.32
8.00	-0.33
9.00	-0.44
10.00	-1.12
11.00	-2.70
12.00	-4.47
13.00	-6.56
14.00	-9.87

>  <Balaba_index>
1.06

>  <Harary_index>
199.09

>  <hyper_Wiener_index>
41254

>  <Platt_index>
140

>  <Randic_index>
20.39

>  <Szeged_index>
11620

>  <Wiener_index>
7098

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
801.79

>  <Accessible_Surface_Area>
757.92

>  <ASA_positive>
554.11

>  <ASA_negative>
203.80

>  <ASA_hydrophobic>
479.05

>  <ASA_polar>
278.87

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.36
10.00	-1.37
11.00	-2.10
12.00	-3.13
13.00	-4.85
14.00	-6.32

>  <isoelectric_point>
3.33

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.00
8.00	30.03
9.00	30.27
10.00	31.22
11.00	31.99
12.00	32.82
13.00	34.49
14.00	36.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.97
9.00	7.73
10.00	6.78
11.00	6.01
12.00	5.18
13.00	3.51
14.00	2.00

>  <refractivity>
140.77

>  <resonant_structures>
5

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
12

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
151.34

>  <maximal_proj_radius>
9.26

>  <minimal_proj_area>
81.47

>  <minimal_proj_radius>
6.71

$$$$
442428
  Mrv0541 05091616262D          

 41 45  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 19  4  1  1  0  0  0
  4 27  1  0  0  0  0
 16  5  1  1  0  0  0
 17  6  1  6  0  0  0
 20  7  1  6  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  1  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000208

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7.10.16.18.20-30.32-36H.8-9H2.1H3/t10-.16-.18+.20-.21+.22+.23-.24+.25+.26-.27+/m0/s1

>  <INCHI_KEY>
InChIKey=DFPMSGMNTNDNHN-ZPHOTFPESA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.682801240054495

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
580.179205732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H32O14

>  <JCHEM_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.24

>  <JCHEM_LOGP>
-0.15688572199999937

>  <ALOGPS_LOGS>
-2.16

>  <JCHEM_MASS>
580.5346

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.991456838429272

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.315869154080135

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

>  <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

>  <JCHEM_REFRACTIVITY>
134.3038

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.06e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
naringin

>  <IUPAC_name>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
580.53

>  <empirical_formula>
C27H32O14

>  <atomic_composition_%w>
C (55.86%) - H (5.56%) - O (38.58%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
290.03

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-0.16

>  <topological_PSA>
225.06

>  <molecular_polarizability>
54.12

>  <molecular_polarizability_avg>
57.66

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.16
1.00	-0.16
2.00	-0.16
3.00	-0.16
4.00	-0.16
5.00	-0.16
6.00	-0.16
7.00	-0.16
8.00	-0.18
9.00	-0.34
10.00	-1.18
11.00	-2.80
12.00	-4.33
13.00	-5.92
14.00	-8.64

>  <Balaba_index>
1.20

>  <Harary_index>
190.88

>  <hyper_Wiener_index>
29278

>  <Platt_index>
134

>  <Randic_index>
19.48

>  <Szeged_index>
9552

>  <Wiener_index>
5754

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
755.11

>  <Accessible_Surface_Area>
726.38

>  <ASA_positive>
503.44

>  <ASA_negative>
222.94

>  <ASA_hydrophobic>
445.32

>  <ASA_polar>
281.06

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.45
10.00	-1.43
11.00	-2.02
12.00	-2.70
13.00	-4.21
14.00	-5.91

>  <isoelectric_point>
3.29

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.00
8.00	28.05
9.00	28.38
10.00	29.37
11.00	29.98
12.00	30.56
13.00	31.95
14.00	33.37

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.95
9.00	7.62
10.00	6.63
11.00	6.02
12.00	5.44
13.00	4.05
14.00	2.63

>  <refractivity>
134.30

>  <resonant_structures>
5

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
147.67

>  <maximal_proj_radius>
10.76

>  <minimal_proj_area>
72.08

>  <minimal_proj_radius>
5.97

$$$$
442431
  Mrv0541 05091616272D          

 41 45  0  0  1  0            999 V2000
   10.0067   -0.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1421    1.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646   -0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2840    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228   -0.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -1.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8614    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1454    0.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5743    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5711    1.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.2255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8519    3.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
 23  5  1  6  0  0  0
  5 27  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  1  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000209

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C[C@H](OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7.10.16.18.20-29.31-36H.8-9H2.1H3/t10-.16-.18+.20-.21+.22+.23-.24+.25+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=HXTFHSYLYXVTHC-AJHDJQPGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.4958388529396

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
580.179205732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H32O14

>  <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.35

>  <JCHEM_LOGP>
-0.15688572199999937

>  <ALOGPS_LOGS>
-2.28

>  <JCHEM_MASS>
580.5346

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.990021100337051

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.315489957843841

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

>  <JCHEM_REFRACTIVITY>
134.3038

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
narirutin

>  <IUPAC_name>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
580.53

>  <empirical_formula>
C27H32O14

>  <atomic_composition_%w>
C (55.86%) - H (5.56%) - O (38.58%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
276.23

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-0.16

>  <topological_PSA>
225.06

>  <molecular_polarizability>
54.12

>  <molecular_polarizability_avg>
56.50

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(=O)C[C@H](O4)C4=CC=C(O)C=C4)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.16
1.00	-0.16
2.00	-0.16
3.00	-0.16
4.00	-0.16
5.00	-0.16
6.00	-0.16
7.00	-0.16
8.00	-0.18
9.00	-0.34
10.00	-1.18
11.00	-2.81
12.00	-4.47
13.00	-6.48
14.00	-9.78

>  <Balaba_index>
1.11

>  <Harary_index>
186.43

>  <hyper_Wiener_index>
34602

>  <Platt_index>
134

>  <Randic_index>
19.44

>  <Szeged_index>
10162

>  <Wiener_index>
6194

>  <Wiener_polarity>
76

>  <vdwaals_surface_area>
754.20

>  <Accessible_Surface_Area>
700.38

>  <ASA_positive>
477.39

>  <ASA_negative>
222.99

>  <ASA_hydrophobic>
418.25

>  <ASA_polar>
282.14

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.46
10.00	-1.44
11.00	-2.11
12.00	-3.13
13.00	-4.84
14.00	-6.28

>  <isoelectric_point>
3.25

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.00
8.00	28.05
9.00	28.38
10.00	29.38
11.00	30.02
12.00	30.82
13.00	32.49
14.00	34.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.95
9.00	7.62
10.00	6.62
11.00	5.98
12.00	5.18
13.00	3.51
14.00	2.00

>  <refractivity>
134.30

>  <resonant_structures>
5

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
143.66

>  <maximal_proj_radius>
8.66

>  <minimal_proj_area>
81.43

>  <minimal_proj_radius>
6.71

$$$$
114627
  Mrv0541 05091616292D          

 42 46  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  1  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000210

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6.9.16.18.20-31.33-37H.7-8H2.1H3/t9-.16-.18+.20-.21+.22+.23-.24+.25+.26-.27+/m0/s1

>  <INCHI_KEY>
InChIKey=OBKKEZLIABHSGY-DOYQYKRZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.59427118066749

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
596.174120354

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H32O15

>  <JCHEM_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.36

>  <JCHEM_LOGP>
-0.4604510436666664

>  <ALOGPS_LOGS>
-2.13

>  <JCHEM_MASS>
596.534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.928027730792882

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.119827453048524

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
136.2847

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
596.53

>  <empirical_formula>
C27H32O15

>  <atomic_composition_%w>
C (54.36%) - H (5.41%) - O (40.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
312.69

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.46

>  <topological_PSA>
245.29

>  <molecular_polarizability>
54.79

>  <molecular_polarizability_avg>
58.56

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(=O)C[C@H](O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.46
1.00	-0.46
2.00	-0.46
3.00	-0.46
4.00	-0.46
5.00	-0.46
6.00	-0.46
7.00	-0.46
8.00	-0.49
9.00	-0.73
10.00	-1.68
11.00	-3.29
12.00	-4.75
13.00	-6.68
14.00	-10.17

>  <Balaba_index>
1.18

>  <Harary_index>
197.70

>  <hyper_Wiener_index>
31812

>  <Platt_index>
138

>  <Randic_index>
19.89

>  <Szeged_index>
10196

>  <Wiener_index>
6148

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
768.28

>  <Accessible_Surface_Area>
742.97

>  <ASA_positive>
524.00

>  <ASA_negative>
218.97

>  <ASA_hydrophobic>
424.22

>  <ASA_polar>
318.74

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.56
10.00	-1.50
11.00	-2.12
12.00	-3.19
13.00	-5.10
14.00	-6.88

>  <isoelectric_point>
3.20

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.01
8.00	30.07
9.00	30.51
10.00	31.46
11.00	32.02
12.00	32.74
13.00	34.63
14.00	36.32

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.99
8.00	8.93
9.00	8.49
10.00	7.54
11.00	6.98
12.00	6.26
13.00	4.37
14.00	2.68

>  <refractivity>
136.28

>  <resonant_structures>
5

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
152.87

>  <maximal_proj_radius>
10.70

>  <minimal_proj_area>
72.65

>  <minimal_proj_radius>
5.98

$$$$
442439
  Mrv0541 05091616302D          

 43 47  0  0  1  0            999 V2000
   10.2750    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7039    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264    2.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9942   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9878    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5652   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9846    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2845   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6975    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4135    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4167    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2877   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1328    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3888   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 20  4  1  1  0  0  0
  4 28  1  0  0  0  0
 17  5  1  1  0  0  0
 18  6  1  6  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 31  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  1  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000211

>  <SMILES>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7.10.17.19.21-31.33-37H.8-9H2.1-2H3/t10-.17-.19+.21-.22+.23+.24-.25+.26+.27-.28+/m0/s1

>  <INCHI_KEY>
InChIKey=ARGKVCXINMKCAZ-UZRWAPQLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.693922569973

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
610.189770418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O15

>  <JCHEM_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.27

>  <JCHEM_LOGP>
-0.31455698766666607

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
610.5606

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.114643538177047

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.513642353782783

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

>  <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

>  <JCHEM_REFRACTIVITY>
140.76699999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.37e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
neohesperidin

>  <IUPAC_name>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
610.56

>  <empirical_formula>
C28H34O15

>  <atomic_composition_%w>
C (55.08%) - H (5.61%) - O (39.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
307.71

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-0.31

>  <topological_PSA>
234.29

>  <molecular_polarizability>
56.68

>  <molecular_polarizability_avg>
60.66

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C2O

>  <logD>
0.00	-0.31
1.00	-0.31
2.00	-0.31
3.00	-0.31
4.00	-0.31
5.00	-0.31
6.00	-0.31
7.00	-0.32
8.00	-0.33
9.00	-0.44
10.00	-1.11
11.00	-2.68
12.00	-4.32
13.00	-6.00
14.00	-8.75

>  <Balaba_index>
1.14

>  <Harary_index>
203.69

>  <hyper_Wiener_index>
35226

>  <Platt_index>
140

>  <Randic_index>
20.43

>  <Szeged_index>
10950

>  <Wiener_index>
6618

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
802.42

>  <Accessible_Surface_Area>
787.52

>  <ASA_positive>
582.58

>  <ASA_negative>
204.94

>  <ASA_hydrophobic>
499.23

>  <ASA_polar>
288.28

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.36
10.00	-1.36
11.00	-2.01
12.00	-2.70
13.00	-4.22
14.00	-5.95

>  <isoelectric_point>
3.36

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.00
8.00	30.03
9.00	30.27
10.00	31.22
11.00	31.95
12.00	32.56
13.00	33.95
14.00	35.37

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.97
9.00	7.73
10.00	6.78
11.00	6.05
12.00	5.44
13.00	4.05
14.00	2.63

>  <refractivity>
140.77

>  <resonant_structures>
5

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
12

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
157.97

>  <maximal_proj_radius>
11.43

>  <minimal_proj_area>
71.95

>  <minimal_proj_radius>
5.96

$$$$
9938500
  Mrv0541 05091616312D          

 42 46  0  0  1  0            999 V2000
   10.2781   -0.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7039    0.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360   -0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5617    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9973   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2844   -1.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684   -1.5008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1328    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4167    0.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8456    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8425    1.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5652   -0.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7071   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264    2.2254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1233    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
 23  5  1  6  0  0  0
  5 27  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000212

>  <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8.11.17.19.21-29.31-36H.9-10H2.1-2H3/t11-.17?.19+.21-.22+.23+.24-.25+.26+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=RMCRQBAILCLJGU-SMCKTMTRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.61120668944133

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
594.194855796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O14

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.11

>  <JCHEM_LOGP>
-0.010991665999998818

>  <ALOGPS_LOGS>
-2.47

>  <JCHEM_MASS>
594.5612

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.914314839854367

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.8353899612311

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

>  <JCHEM_REFRACTIVITY>
138.7861

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.01e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
didymin

>  <IUPAC_name>
5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
594.56

>  <empirical_formula>
C28H34O14

>  <atomic_composition_%w>
C (56.56%) - H (5.76%) - O (37.67%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
287.61

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
-0.01

>  <topological_PSA>
214.06

>  <molecular_polarizability>
56.00

>  <molecular_polarizability_avg>
58.61

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.01
3.00	-0.01
4.00	-0.01
5.00	-0.01
6.00	-0.01
7.00	-0.01
8.00	-0.02
9.00	-0.07
10.00	-0.40
11.00	-1.20
12.00	-2.27
13.00	-4.13
14.00	-7.44

>  <Balaba_index>
1.08

>  <Harary_index>
192.10

>  <hyper_Wiener_index>
38378

>  <Platt_index>
136

>  <Randic_index>
19.98

>  <Szeged_index>
10941

>  <Wiener_index>
6680

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
790.98

>  <Accessible_Surface_Area>
759.49

>  <ASA_positive>
555.80

>  <ASA_negative>
203.69

>  <ASA_hydrophobic>
502.87

>  <ASA_polar>
256.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.61
11.00	-1.13
12.00	-2.14
13.00	-3.85
14.00	-5.34

>  <isoelectric_point>
3.56

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.00
8.00	28.01
9.00	28.13
10.00	28.60
11.00	29.05
12.00	29.82
13.00	31.49
14.00	33.00

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	6.99
9.00	6.87
10.00	6.40
11.00	5.95
12.00	5.18
13.00	3.51
14.00	2.00

>  <refractivity>
138.79

>  <resonant_structures>
5

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
149.36

>  <maximal_proj_radius>
9.26

>  <minimal_proj_area>
81.39

>  <minimal_proj_radius>
6.71

$$$$
442456
  Mrv0541 05091616322D          

 42 46  0  0  1  0            999 V2000
   10.2750    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7039    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6943    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264    2.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9942   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9878    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5652   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9846    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2845   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6975    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4135    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4167    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2877   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1328    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3888   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 19  4  1  1  0  0  0
  4 27  1  0  0  0  0
 16  5  1  1  0  0  0
 17  6  1  6  0  0  0
 20  7  1  6  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  1  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000213

>  <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8.11.17.19.21-30.32-36H.9-10H2.1-2H3/t11-.17-.19+.21-.22+.23+.24-.25+.26+.27-.28+/m0/s1

>  <INCHI_KEY>
InChIKey=NLAWPKPYBMEWIR-SKYQDXIQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.836528276926046

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
594.194855796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O14

>  <JCHEM_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.13

>  <JCHEM_LOGP>
-0.010991665999998818

>  <ALOGPS_LOGS>
-2.41

>  <JCHEM_MASS>
594.5612

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.101452343027857

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.83665522088614

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339441

>  <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

>  <JCHEM_REFRACTIVITY>
138.78609999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.32e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S)-7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
594.56

>  <empirical_formula>
C28H34O14

>  <atomic_composition_%w>
C (56.56%) - H (5.76%) - O (37.67%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
303.06

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
-0.01

>  <topological_PSA>
214.06

>  <molecular_polarizability>
56.00

>  <molecular_polarizability_avg>
59.81

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C=C2O

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.01
3.00	-0.01
4.00	-0.01
5.00	-0.01
6.00	-0.01
7.00	-0.01
8.00	-0.02
9.00	-0.07
10.00	-0.40
11.00	-1.19
12.00	-2.13
13.00	-3.58
14.00	-6.37

>  <Balaba_index>
1.16

>  <Harary_index>
196.62

>  <hyper_Wiener_index>
32682

>  <Platt_index>
136

>  <Randic_index>
20.01

>  <Szeged_index>
10301

>  <Wiener_index>
6220

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
792.10

>  <Accessible_Surface_Area>
785.10

>  <ASA_positive>
582.64

>  <ASA_negative>
202.46

>  <ASA_hydrophobic>
529.51

>  <ASA_polar>
255.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.60
11.00	-1.04
12.00	-1.70
13.00	-3.22
14.00	-4.98

>  <isoelectric_point>
3.59

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.00
8.00	28.01
9.00	28.13
10.00	28.60
11.00	29.01
12.00	29.57
13.00	30.97
14.00	32.54

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	6.99
9.00	6.87
10.00	6.40
11.00	5.99
12.00	5.43
13.00	4.03
14.00	2.46

>  <refractivity>
138.79

>  <resonant_structures>
5

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
153.91

>  <maximal_proj_radius>
11.44

>  <minimal_proj_area>
71.71

>  <minimal_proj_radius>
5.96

$$$$
16760075
  Mrv0541 05091616332D          

 42 46  0  0  1  0            999 V2000
   10.2781   -0.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7039    0.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4135    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7134   -1.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2877   -2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1360   -0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5617    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5554    2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.6703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9973   -1.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2844   -1.9105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5684   -1.5008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1328    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4167    0.9852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8456    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8425    1.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5652   -0.6758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7071   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1264    2.2254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1233    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
 20  2  1  6  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
 23  5  1  6  0  0  0
  5 27  1  0  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  1  0  0  0
 33 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000214

>  <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8.11.17.19.21-29.31-36H.9-10H2.1-2H3/t11-.17-.19+.21-.22+.23+.24-.25+.26+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=RMCRQBAILCLJGU-HIBKWJPLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.61120668944133

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
594.194855796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O14

>  <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.11

>  <JCHEM_LOGP>
-0.010991665999998818

>  <ALOGPS_LOGS>
-2.47

>  <JCHEM_MASS>
594.5612

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.914314839854367

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.8353899612311

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

>  <JCHEM_REFRACTIVITY>
138.7861

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.01e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
594.56

>  <empirical_formula>
C28H34O14

>  <atomic_composition_%w>
C (56.56%) - H (5.76%) - O (37.67%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
287.61

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
-0.01

>  <topological_PSA>
214.06

>  <molecular_polarizability>
56.00

>  <molecular_polarizability_avg>
58.61

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.01
3.00	-0.01
4.00	-0.01
5.00	-0.01
6.00	-0.01
7.00	-0.01
8.00	-0.02
9.00	-0.07
10.00	-0.40
11.00	-1.20
12.00	-2.27
13.00	-4.13
14.00	-7.44

>  <Balaba_index>
1.08

>  <Harary_index>
192.10

>  <hyper_Wiener_index>
38378

>  <Platt_index>
136

>  <Randic_index>
19.98

>  <Szeged_index>
10941

>  <Wiener_index>
6680

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
790.98

>  <Accessible_Surface_Area>
759.49

>  <ASA_positive>
555.80

>  <ASA_negative>
203.69

>  <ASA_hydrophobic>
502.87

>  <ASA_polar>
256.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.61
11.00	-1.13
12.00	-2.14
13.00	-3.85
14.00	-5.34

>  <isoelectric_point>
3.56

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.00
8.00	28.01
9.00	28.13
10.00	28.60
11.00	29.05
12.00	29.82
13.00	31.49
14.00	33.00

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	6.99
9.00	6.87
10.00	6.40
11.00	5.95
12.00	5.18
13.00	3.51
14.00	2.00

>  <refractivity>
138.79

>  <resonant_structures>
5

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
149.36

>  <maximal_proj_radius>
9.26

>  <minimal_proj_area>
81.39

>  <minimal_proj_radius>
6.71

$$$$
PE000215
  Mrv0541 05091616352D          

 52 57  0  0  0  0            999 V2000
   -0.7151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8573   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8573   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4311    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8597   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000215

>  <SMILES>
CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H42O19/c1-11-22(37)25(40)28(43)31(47-11)46-10-20-24(39)27(42)30(45)33(52-20)49-14-6-15(35)21-16(36)8-17(50-18(21)7-14)12-2-4-13(5-3-12)48-32-29(44)26(41)23(38)19(9-34)51-32/h2-7.11.17.19-20.22-35.37-45H.8-10H2.1H3

>  <INCHI_KEY>
InChIKey=KQUWJUNIYQVHCG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.86131540234732

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
742.232029162

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H42O19

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.92

>  <JCHEM_LOGP>
-2.424953815333332

>  <ALOGPS_LOGS>
-2.17

>  <JCHEM_MASS>
742.6752

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.774719701223018

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.834017018884195

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297116

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
166.44820000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
5.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
742.68

>  <empirical_formula>
C33H42O19

>  <atomic_composition_%w>
C (53.37%) - H (5.7%) - O (40.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
399.89

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-2.42

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.90

>  <molecular_polarizability_avg>
72.86

>  <rotatable_bonds>
9

>  <SMILES_format>
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-2.42
1.00	-2.42
2.00	-2.42
3.00	-2.42
4.00	-2.42
5.00	-2.42
6.00	-2.43
7.00	-2.43
8.00	-2.43
9.00	-2.48
10.00	-2.82
11.00	-3.64
12.00	-4.85
13.00	-7.21
14.00	-11.32

>  <Balaba_index>
0.99

>  <Harary_index>
255.74

>  <hyper_Wiener_index>
90605

>  <Platt_index>
170

>  <Randic_index>
24.67

>  <Szeged_index>
20769

>  <Wiener_index>
12711

>  <Wiener_polarity>
99

>  <vdwaals_surface_area>
959.75

>  <Accessible_Surface_Area>
847.42

>  <ASA_positive>
615.44

>  <ASA_negative>
231.98

>  <ASA_hydrophobic>
502.64

>  <ASA_polar>
344.79

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.63
11.00	-1.30
12.00	-2.99
13.00	-5.75
14.00	-8.16

>  <isoelectric_point>
3.63

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.00
6.00	38.00
7.00	38.00
8.00	38.01
9.00	38.13
10.00	38.61
11.00	39.10
12.00	40.13
13.00	42.17
14.00	44.09

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.00
8.00	10.99
9.00	10.87
10.00	10.39
11.00	9.90
12.00	8.87
13.00	6.83
14.00	4.91

>  <refractivity>
166.45

>  <resonant_structures>
5

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
45

>  <aromatic_bonds>
12

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
40

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;2;2;1;0;1;1;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;0;0;1;1;0;1;1;0;0;1;1;0;0;1;1;0;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
16

>  <stereogenic_tetrahedral_atoms>
16

>  <maximal_proj_area>
184.41

>  <maximal_proj_radius>
11.20

>  <minimal_proj_area>
95.43

>  <minimal_proj_radius>
7.67

$$$$
470791
  Mrv0541 05091616362D          

 31 34  0  0  1  0            999 V2000
    4.2365    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 25  2  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000216

>  <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-3-1-9(2-4-11)14-7-13(25)17-12(24)5-10(23)6-15(17)30-14/h1-6.14.16.18-24.26-28H.7-8H2

>  <INCHI_KEY>
InChIKey=KSDSYIXRWHRPMN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.84964094860359

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
434.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O10

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.21

>  <JCHEM_LOGP>
0.567039957

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
434.3934

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.641022571748076

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.921810968361111

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

>  <JCHEM_POLAR_SURFACE_AREA>
166.14

>  <JCHEM_REFRACTIVITY>
103.4342

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
434.39

>  <empirical_formula>
C21H22O10

>  <atomic_composition_%w>
C (58.06%) - H (5.1%) - O (36.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
200.86

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
0.57

>  <topological_PSA>
166.14

>  <molecular_polarizability>
41.03

>  <molecular_polarizability_avg>
42.85

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3O)C(O)C(O)C1O

>  <logD>
0.00	0.57
1.00	0.57
2.00	0.57
3.00	0.57
4.00	0.57
5.00	0.57
6.00	0.56
7.00	0.52
8.00	0.23
9.00	-0.52
10.00	-1.33
11.00	-2.06
12.00	-3.09
13.00	-4.54
14.00	-6.44

>  <Balaba_index>
1.14

>  <Harary_index>
124.73

>  <hyper_Wiener_index>
14337

>  <Platt_index>
100

>  <Randic_index>
14.78

>  <Szeged_index>
5122

>  <Wiener_index>
2952

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
557.32

>  <Accessible_Surface_Area>
581.26

>  <ASA_positive>
413.39

>  <ASA_negative>
167.86

>  <ASA_hydrophobic>
337.92

>  <ASA_polar>
243.34

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.55
9.00	-0.94
10.00	-1.15
11.00	-1.72
12.00	-2.42
13.00	-3.39
14.00	-4.34

>  <isoelectric_point>
2.57

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.01
7.00	20.11
8.00	20.55
9.00	20.95
10.00	21.18
11.00	21.75
12.00	22.38
13.00	23.29
14.00	24.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.99
7.00	5.89
8.00	5.45
9.00	5.05
10.00	4.82
11.00	4.25
12.00	3.62
13.00	2.71
14.00	1.81

>  <refractivity>
103.43

>  <resonant_structures>
5

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1;2;2;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
121.60

>  <maximal_proj_radius>
9.08

>  <minimal_proj_area>
48.13

>  <minimal_proj_radius>
5.69

$$$$
PE000217
  Mrv0541 05091616372D          

 47 51  0  0  0  0            999 V2000
   -1.0710   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    2.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 35 36  2  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000217

>  <SMILES>
CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7.11.17.19.23-32.37-41H.8-10H2.1H3.(H.34.35)

>  <INCHI_KEY>
InChIKey=YCOQCRMFNLZUCL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
64.43874758162352

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
666.179599662

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H34O17

>  <JCHEM_IUPAC>
3-[(3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

>  <ALOGPS_LOGP>
0.39

>  <JCHEM_LOGP>
0.17646813433333483

>  <ALOGPS_LOGS>
-2.54

>  <JCHEM_MASS>
666.5808

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.31587419151632

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.373034015622622

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

>  <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

>  <JCHEM_REFRACTIVITY>
149.79940000000008

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.93e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-7-yl]oxy}-5-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

>  <IUPAC_name>
3-[(3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-5-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3-oxopropanoic acid

>  <mass>
666.58

>  <empirical_formula>
C30H34O17

>  <atomic_composition_%w>
C (54.06%) - H (5.14%) - O (40.8%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
228.68

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
8

>  <logP>
0.18

>  <topological_PSA>
268.43

>  <molecular_polarizability>
60.47

>  <molecular_polarizability_avg>
64.26

>  <rotatable_bonds>
10

>  <SMILES_format>
CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.18
1.00	0.17
2.00	0.16
3.00	0.02
4.00	-0.54
5.00	-1.46
6.00	-2.40
7.00	-3.10
8.00	-3.34
9.00	-3.53
10.00	-4.37
11.00	-5.99
12.00	-7.53
13.00	-9.12
14.00	-11.81

>  <Balaba_index>
1.23

>  <Harary_index>
228.42

>  <hyper_Wiener_index>
46335

>  <Platt_index>
150

>  <Randic_index>
22.23

>  <Szeged_index>
13288

>  <Wiener_index>
8410

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
854.72

>  <Accessible_Surface_Area>
833.05

>  <ASA_positive>
538.28

>  <ASA_negative>
294.77

>  <ASA_hydrophobic>
489.01

>  <ASA_polar>
344.04

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.42
10.00	-2.34
11.00	-2.99
12.00	-3.68
13.00	-5.15
14.00	-6.65

>  <isoelectric_point>
0.32

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.04
3.00	32.30
4.00	32.81
5.00	32.98
6.00	33.00
7.00	33.00
8.00	33.05
9.00	33.38
10.00	34.37
11.00	34.98
12.00	35.56
13.00	36.95
14.00	38.37

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.96
3.00	7.70
4.00	7.19
5.00	7.02
6.00	7.00
7.00	7.00
8.00	6.95
9.00	6.62
10.00	5.63
11.00	5.02
12.00	4.44
13.00	3.05
14.00	1.63

>  <refractivity>
149.80

>  <resonant_structures>
45

>  <number_of_bonds>
85

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
39

>  <aromatic_bonds>
12

>  <chain_bonds>
22

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
81

>  <aliphatic_atoms>
35

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;1;1;0;0;0;1;1;1;0;1;1;1;0;0;1;1;0;0;0;1;1;1;1;2;2;1;0;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
160.11

>  <maximal_proj_radius>
8.65

>  <minimal_proj_area>
92.96

>  <minimal_proj_radius>
7.60

$$$$
160481
  Mrv0541 05091616382D          

 21 23  0  0  1  0            999 V2000
    5.9369    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000218

>  <SMILES>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7.14.17-18H.8H2.1H3/t14-/m0/s1

>  <INCHI_KEY>
InChIKey=HMUJXQRRKBLVOO-AWEZNQCLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.516828278020487

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.95

>  <JCHEM_LOGP>
2.9810021063333334

>  <ALOGPS_LOGS>
-3.51

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.653156151363028

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.921833862556523

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8613196540494075

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
75.77210000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.79e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isosakuranetin

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
81.63

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.98

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.19

>  <molecular_polarizability_avg>
28.52

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	2.98
1.00	2.98
2.00	2.98
3.00	2.98
4.00	2.98
5.00	2.98
6.00	2.98
7.00	2.93
8.00	2.64
9.00	1.90
10.00	1.08
11.00	0.38
12.00	-0.45
13.00	-1.07
14.00	-1.25

>  <Balaba_index>
1.41

>  <Harary_index>
72.37

>  <hyper_Wiener_index>
3169

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1728

>  <Wiener_index>
926

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
385.59

>  <Accessible_Surface_Area>
467.32

>  <ASA_positive>
345.47

>  <ASA_negative>
121.86

>  <ASA_hydrophobic>
338.49

>  <ASA_polar>
128.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.55
9.00	-0.94
10.00	-1.14
11.00	-1.64
12.00	-1.95
13.00	-2.00
14.00	-2.03

>  <isoelectric_point>
2.06

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.11
8.00	10.55
9.00	10.94
10.00	11.17
11.00	11.69
12.00	11.96
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.45
9.00	1.06
10.00	0.83
11.00	0.31
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
75.77

>  <resonant_structures>
5

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
71.30

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
49.10

>  <minimal_proj_radius>
4.43

$$$$
92794
  Mrv0541 05091616392D          

 31 34  0  0  1  0            999 V2000
   10.0067    0.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -0.8611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.4458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -0.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228    0.3792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.3736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
 12  4  1  1  0  0  0
 13  5  1  1  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000219

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6.14.16.18-24.26-28H.7-8H2/t14-.16+.18+.19-.20+.21+/m0/s1

>  <INCHI_KEY>
InChIKey=DLIKSSGEMUFQOK-SFTVRKLSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.62714065767008

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
434.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O10

>  <JCHEM_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
0.567039957

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
434.3934

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.99200820126868

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.316018421329328

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

>  <JCHEM_POLAR_SURFACE_AREA>
166.14

>  <JCHEM_REFRACTIVITY>
103.4342

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.53e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
434.39

>  <empirical_formula>
C21H22O10

>  <atomic_composition_%w>
C (58.06%) - H (5.1%) - O (36.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
190.50

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
0.57

>  <topological_PSA>
166.14

>  <molecular_polarizability>
41.03

>  <molecular_polarizability_avg>
41.63

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.57
1.00	0.57
2.00	0.57
3.00	0.57
4.00	0.57
5.00	0.57
6.00	0.57
7.00	0.56
8.00	0.55
9.00	0.38
10.00	-0.45
11.00	-2.06
12.00	-3.54
13.00	-4.76
14.00	-6.55

>  <Balaba_index>
1.23

>  <Harary_index>
126.85

>  <hyper_Wiener_index>
12204

>  <Platt_index>
100

>  <Randic_index>
14.78

>  <Szeged_index>
4792

>  <Wiener_index>
2754

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
554.59

>  <Accessible_Surface_Area>
533.31

>  <ASA_positive>
361.35

>  <ASA_negative>
171.96

>  <ASA_hydrophobic>
302.05

>  <ASA_polar>
231.26

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.42
10.00	-1.34
11.00	-1.96
12.00	-2.46
13.00	-3.39
14.00	-4.36

>  <isoelectric_point>
3.23

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.00
8.00	20.05
9.00	20.38
10.00	21.37
11.00	21.97
12.00	22.42
13.00	23.29
14.00	24.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	5.95
9.00	5.62
10.00	4.63
11.00	4.03
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
103.43

>  <resonant_structures>
5

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
113.03

>  <maximal_proj_radius>
7.10

>  <minimal_proj_area>
55.87

>  <minimal_proj_radius>
5.87

$$$$
68071
  Mrv0541 05091616402D          

 19 21  0  0  1  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  1  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000220

>  <SMILES>
OC1=CC(O)=C2C(=O)C[C@H](OC2=C1)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7.13.16-17H.8H2/t13-/m0/s1

>  <INCHI_KEY>
InChIKey=URFCJEUYXNAHFI-ZDUSSCGKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.556738749322562

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
256.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O4

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.85

>  <JCHEM_LOGP>
3.1386733719999995

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
256.2534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.653142478840069

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.921833819750677

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.861319653020238

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
69.30890000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.88e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pinocembrin

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
256.25

>  <empirical_formula>
C15H12O4

>  <atomic_composition_%w>
C (70.31%) - H (4.72%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
77.19

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.14

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.66

>  <molecular_polarizability_avg>
25.54

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC2=C(C(=O)C[C@H](O2)C2=CC=CC=C2)C(O)=C1

>  <logD>
0.00	3.14
1.00	3.14
2.00	3.14
3.00	3.14
4.00	3.14
5.00	3.14
6.00	3.13
7.00	3.09
8.00	2.80
9.00	2.05
10.00	1.24
11.00	0.54
12.00	-0.30
13.00	-0.91
14.00	-1.10

>  <Balaba_index>
1.60

>  <Harary_index>
63.36

>  <hyper_Wiener_index>
2021

>  <Platt_index>
60

>  <Randic_index>
9.15

>  <Szeged_index>
1292

>  <Wiener_index>
670

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
337.85

>  <Accessible_Surface_Area>
400.09

>  <ASA_positive>
272.36

>  <ASA_negative>
127.73

>  <ASA_hydrophobic>
289.48

>  <ASA_polar>
110.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.55
9.00	-0.94
10.00	-1.14
11.00	-1.64
12.00	-1.95
13.00	-2.00
14.00	-2.04

>  <isoelectric_point>
2.04

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.01
7.00	8.11
8.00	8.55
9.00	8.94
10.00	9.17
11.00	9.69
12.00	9.96
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.45
9.00	1.06
10.00	0.83
11.00	0.31
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
69.31

>  <resonant_structures>
5

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
68.97

>  <maximal_proj_radius>
5.77

>  <minimal_proj_area>
41.55

>  <minimal_proj_radius>
4.71

$$$$
509245
  Mrv0541 05091616412D          

 25 27  0  0  1  0            999 V2000
    4.9740   -0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000221

>  <SMILES>
CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7.9.18.21-23H.8.10H2.1-2H3

>  <INCHI_KEY>
InChIKey=LPEPZZAVFJPLNZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.018612999317995

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
340.13107375

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
4.563675049666666

>  <ALOGPS_LOGS>
-4.34

>  <JCHEM_MASS>
340.3698

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.450033016688144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.729240902183368

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8630914798250577

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
95.53260000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.55e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sophoraflavanone B

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
340.37

>  <empirical_formula>
C20H20O5

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.64

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
4.56

>  <topological_PSA>
86.99

>  <molecular_polarizability>
36.22

>  <molecular_polarizability_avg>
36.02

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C)=CCC1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C=C1

>  <logD>
0.00	4.56
1.00	4.56
2.00	4.56
3.00	4.56
4.00	4.56
5.00	4.56
6.00	4.56
7.00	4.49
8.00	4.10
9.00	3.20
10.00	1.95
11.00	0.48
12.00	-0.94
13.00	-1.69
14.00	-1.88

>  <Balaba_index>
1.53

>  <Harary_index>
93.63

>  <hyper_Wiener_index>
5202

>  <Platt_index>
78

>  <Randic_index>
11.86

>  <Szeged_index>
2498

>  <Wiener_index>
1446

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
477.94

>  <Accessible_Surface_Area>
526.73

>  <ASA_positive>
354.84

>  <ASA_negative>
171.89

>  <ASA_hydrophobic>
392.24

>  <ASA_polar>
134.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.16
8.00	-0.69
9.00	-1.23
10.00	-1.94
11.00	-2.63
12.00	-2.95
13.00	-3.00
14.00	-3.01

>  <isoelectric_point>
1.95

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.16
8.00	10.68
9.00	11.22
10.00	11.96
11.00	12.67
12.00	12.96
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.84
8.00	2.32
9.00	1.78
10.00	1.04
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
95.53

>  <resonant_structures>
5

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
45

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;2;1;1;1;0;1;1;1;1;1;0;1;1;0;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
101.59

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
47.48

>  <minimal_proj_radius>
5.72

$$$$
155094
  Mrv0541 05091616422D          

 25 27  0  0  1  0            999 V2000
    6.6744    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734    1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4219   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5605    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000222

>  <SMILES>
CC(C)=CCC1=C(O)C=C2O[C@@H](CC(=O)C2=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7.9.17.21-22.24H.8.10H2.1-2H3/t17-/m0/s1

>  <INCHI_KEY>
InChIKey=YHWNASRGLKJRJJ-KRWDZBQOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.2767717381745

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
340.13107375

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O5

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
3.17

>  <JCHEM_LOGP>
4.563675049666666

>  <ALOGPS_LOGS>
-4.35

>  <JCHEM_MASS>
340.3698

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.438324804595437

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.728161279269641

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.913812962885557

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
95.53260000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.53e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-prenylnaringenin

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
340.37

>  <empirical_formula>
C20H20O5

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.61

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
4.56

>  <topological_PSA>
86.99

>  <molecular_polarizability>
36.22

>  <molecular_polarizability_avg>
35.28

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C)=CCC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O

>  <logD>
0.00	4.56
1.00	4.56
2.00	4.56
3.00	4.56
4.00	4.56
5.00	4.56
6.00	4.56
7.00	4.49
8.00	4.10
9.00	3.19
10.00	1.91
11.00	0.37
12.00	-1.06
13.00	-1.73
14.00	-1.87

>  <Balaba_index>
1.45

>  <Harary_index>
92.54

>  <hyper_Wiener_index>
5986

>  <Platt_index>
78

>  <Randic_index>
11.86

>  <Szeged_index>
2688

>  <Wiener_index>
1526

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
475.76

>  <Accessible_Surface_Area>
520.05

>  <ASA_positive>
354.59

>  <ASA_negative>
165.47

>  <ASA_hydrophobic>
396.39

>  <ASA_polar>
123.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.16
8.00	-0.69
9.00	-1.24
10.00	-1.99
11.00	-2.70
12.00	-2.96
13.00	-3.00
14.00	-3.01

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.16
8.00	10.68
9.00	11.23
10.00	12.02
11.00	12.74
12.00	12.97
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.84
8.00	2.32
9.00	1.77
10.00	0.98
11.00	0.26
12.00	0.03
13.00	0.00
14.00	0.00

>  <refractivity>
95.53

>  <resonant_structures>
5

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
45

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;2;1;1;1;1;1;1;0;1;1;0;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
86.32

>  <maximal_proj_radius>
6.58

>  <minimal_proj_area>
52.69

>  <minimal_proj_radius>
5.42

$$$$
5716903
  Mrv0541 05091616432D          

 30 32  0  0  1  0            999 V2000
    9.5324    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228   -1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1314    1.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2799    0.3372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2799   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5324   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9928    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7089    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9896    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7025    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4186    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000223

>  <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5.7-11.13.22.26-27.29H.4.6.12.14H2.1-3H3/b16-7+/t22-/m0/s1

>  <INCHI_KEY>
InChIKey=XYIQIBWIEGCVQY-RWHUQTJRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.11080541179105

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
408.193674006

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H28O5

>  <JCHEM_IUPAC>
(2S)-6-[(2E)-3.7-dimethylocta-2.6-dien-1-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
4.84

>  <JCHEM_LOGP>
6.223389324666668

>  <ALOGPS_LOGS>
-5.08

>  <JCHEM_MASS>
408.4868

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.438324642242634

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.728159769932434

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.913813187947741

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
119.33520000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.39e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-[(2E)-3.7-dimethylocta-2.6-dien-1-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2S)-6-[(2E)-3.7-dimethylocta-2.6-dien-1-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
408.49

>  <empirical_formula>
C25H28O5

>  <atomic_composition_%w>
C (73.51%) - H (6.91%) - O (19.58%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.02

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
6.22

>  <topological_PSA>
86.99

>  <molecular_polarizability>
45.19

>  <molecular_polarizability_avg>
44.11

>  <rotatable_bonds>
6

>  <SMILES_format>
CC(C)=CCC\C(C)=C\CC1=C(O)C2=C(O[C@@H](CC2=O)C2=CC=C(O)C=C2)C=C1O

>  <logD>
0.00	6.22
1.00	6.22
2.00	6.22
3.00	6.22
4.00	6.22
5.00	6.22
6.00	6.22
7.00	6.15
8.00	5.76
9.00	4.85
10.00	3.57
11.00	2.03
12.00	0.60
13.00	-0.07
14.00	-0.22

>  <Balaba_index>
1.51

>  <Harary_index>
115.84

>  <hyper_Wiener_index>
13653

>  <Platt_index>
90

>  <Randic_index>
14.26

>  <Szeged_index>
4386

>  <Wiener_index>
2774

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
601.92

>  <Accessible_Surface_Area>
635.57

>  <ASA_positive>
447.35

>  <ASA_negative>
188.22

>  <ASA_hydrophobic>
514.21

>  <ASA_polar>
121.36

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.16
8.00	-0.69
9.00	-1.24
10.00	-1.99
11.00	-2.70
12.00	-2.96
13.00	-3.00
14.00	-3.01

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.16
8.00	10.68
9.00	11.23
10.00	12.02
11.00	12.74
12.00	12.97
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.84
8.00	2.32
9.00	1.77
10.00	0.98
11.00	0.26
12.00	0.03
13.00	0.00
14.00	0.00

>  <refractivity>
119.34

>  <resonant_structures>
5

>  <number_of_bonds>
60

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
58

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;2;1;1;1;1;0;1;1;0;0;1;1;0;0;1;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
102.36

>  <maximal_proj_radius>
7.24

>  <minimal_proj_area>
71.83

>  <minimal_proj_radius>
6.39

$$$$
513197
  Mrv0541 05091616442D          

 26 28  0  0  1  0            999 V2000
    4.9740   -0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5730   -1.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000224

>  <SMILES>
COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8.10.18.22-23H.9.11H2.1-3H3

>  <INCHI_KEY>
InChIKey=YKGCBLWILMDSAV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.020702238378504

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
354.146723814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O5

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
3.25

>  <JCHEM_LOGP>
4.059569105666666

>  <ALOGPS_LOGS>
-4.40

>  <JCHEM_MASS>
354.3964

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.478487883256598

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.664454343182847

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.626074647788098

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
100.01490000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.42e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isoxanthohumol(sophora)

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
354.40

>  <empirical_formula>
C21H22O5

>  <atomic_composition_%w>
C (71.17%) - H (6.26%) - O (22.57%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
108.78

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
4.06

>  <topological_PSA>
75.99

>  <molecular_polarizability>
38.14

>  <molecular_polarizability_avg>
38.02

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(O)=C(CC=C(C)C)C2=C1C(=O)CC(O2)C1=CC=C(O)C=C1

>  <logD>
0.00	4.06
1.00	4.06
2.00	4.06
3.00	4.06
4.00	4.06
5.00	4.06
6.00	4.05
7.00	3.97
8.00	3.56
9.00	2.65
10.00	1.51
11.00	0.49
12.00	-0.12
13.00	-0.29
14.00	-0.34

>  <Balaba_index>
1.74

>  <Harary_index>
99.17

>  <hyper_Wiener_index>
5830

>  <Platt_index>
80

>  <Randic_index>
12.40

>  <Szeged_index>
2749

>  <Wiener_index>
1599

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
514.23

>  <Accessible_Surface_Area>
578.56

>  <ASA_positive>
413.96

>  <ASA_negative>
164.60

>  <ASA_hydrophobic>
470.76

>  <ASA_polar>
107.80

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.18
8.00	-0.72
9.00	-1.21
10.00	-1.77
11.00	-1.97
12.00	-2.00
13.00	-2.01
14.00	-2.08

>  <isoelectric_point>
1.55

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.18
8.00	10.71
9.00	11.21
10.00	11.77
11.00	11.97
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.82
8.00	1.29
9.00	0.79
10.00	0.23
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
100.01

>  <resonant_structures>
5

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
48

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;2;1;1;1;1;0;1;1;1;1;0;1;1;0;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
102.28

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
54.29

>  <minimal_proj_radius>
6.06

$$$$
3084727
  Mrv0541 05091616452D          

 32 35  0  0  1  0            999 V2000
    9.2970   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    0.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0066    0.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -1.0983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.1365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0162   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000225

>  <SMILES>
OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5.14.16.18-25.27-29H.6-7H2/t14?.16-.18-.19+.20-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=RAFHNDRXYHOLSH-MMQMLBMASA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.92457866579191

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
450.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
0.00

>  <JCHEM_LOGP>
0.2634746353333332

>  <ALOGPS_LOGS>
-2.40

>  <JCHEM_MASS>
450.3928

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.928532156736381

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.119918476885248

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
105.4151

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.77e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
450.39

>  <empirical_formula>
C21H22O11

>  <atomic_composition_%w>
C (56%) - H (4.92%) - O (39.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
189.92

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.26

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.70

>  <molecular_polarizability_avg>
43.93

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@H](OC2=CC3=C(C(=O)CC(O3)C3=CC(O)=C(O)C=C3)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.26
1.00	0.26
2.00	0.26
3.00	0.26
4.00	0.26
5.00	0.26
6.00	0.26
7.00	0.26
8.00	0.23
9.00	-0.00
10.00	-0.96
11.00	-2.56
12.00	-3.96
13.00	-5.52
14.00	-8.09

>  <Balaba_index>
1.40

>  <Harary_index>
133.00

>  <hyper_Wiener_index>
13516

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
5198

>  <Wiener_index>
2997

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
566.49

>  <Accessible_Surface_Area>
577.34

>  <ASA_positive>
395.72

>  <ASA_negative>
181.63

>  <ASA_hydrophobic>
306.60

>  <ASA_polar>
270.74

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.54
10.00	-1.44
11.00	-2.06
12.00	-2.90
13.00	-4.26
14.00	-5.33

>  <isoelectric_point>
3.14

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.01
8.00	22.07
9.00	22.51
10.00	23.46
11.00	24.00
12.00	24.60
13.00	25.97
14.00	27.14

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	6.99
8.00	6.93
9.00	6.49
10.00	5.54
11.00	5.00
12.00	4.40
13.00	3.03
14.00	1.86

>  <refractivity>
105.42

>  <resonant_structures>
5

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
120.77

>  <maximal_proj_radius>
9.36

>  <minimal_proj_area>
49.60

>  <minimal_proj_radius>
5.35

$$$$
348130
  Mrv0541 05091616462D          

 21 23  0  0  1  0            999 V2000
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000226

>  <SMILES>
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7.14.17-18H.8H2.1H3

>  <INCHI_KEY>
InChIKey=DJOJDHGQRNZXQQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.411187635977416

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.86

>  <JCHEM_LOGP>
2.9810021063333334

>  <ALOGPS_LOGS>
-3.51

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.030780421501772

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.331411304247268

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9124888523211405

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
75.77210000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.83e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sakuranetin

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.94

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.98

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.19

>  <molecular_polarizability_avg>
29.41

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC2=C(C(=O)CC(O2)C2=CC=C(O)C=C2)C(O)=C1

>  <logD>
0.00	2.98
1.00	2.98
2.00	2.98
3.00	2.98
4.00	2.98
5.00	2.98
6.00	2.98
7.00	2.98
8.00	2.96
9.00	2.80
10.00	1.99
11.00	0.42
12.00	-0.88
13.00	-1.29
14.00	-1.36

>  <Balaba_index>
1.43

>  <Harary_index>
72.68

>  <hyper_Wiener_index>
3016

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1698

>  <Wiener_index>
908

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
387.58

>  <Accessible_Surface_Area>
486.69

>  <ASA_positive>
339.51

>  <ASA_negative>
147.18

>  <ASA_hydrophobic>
353.86

>  <ASA_polar>
132.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.43
10.00	-1.39
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.04

>  <isoelectric_point>
2.68

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.05
9.00	10.37
10.00	11.33
11.00	11.90
12.00	11.99
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.63
10.00	0.67
11.00	0.10
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
75.77

>  <resonant_structures>
5

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
84.93

>  <maximal_proj_radius>
7.07

>  <minimal_proj_area>
39.18

>  <minimal_proj_radius>
4.95

$$$$
5280443
  Mrv0541 05091616472D          

 20 22  0  0  0  0            999 V2000
    5.6654    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000228

>  <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7.16-18H

>  <INCHI_KEY>
InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.78852162950553

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.706689133666666

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.629799152740011

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.6343262888673715

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.174527091489293

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
72.91390000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chamomile

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.40

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.71

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.78

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.71
1.00	2.71
2.00	2.71
3.00	2.71
4.00	2.71
5.00	2.70
6.00	2.62
7.00	2.19
8.00	1.30
9.00	0.14
10.00	-1.41
11.00	-2.93
12.00	-3.61
13.00	-3.73
14.00	-3.74

>  <Balaba_index>
1.50

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2526

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
326.55

>  <Accessible_Surface_Area>
424.66

>  <ASA_positive>
270.68

>  <ASA_negative>
153.98

>  <ASA_hydrophobic>
259.54

>  <ASA_polar>
165.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.72
8.00	-1.18
9.00	-1.96
10.00	-2.75
11.00	-2.97
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.19
7.00	10.72
8.00	11.16
9.00	11.97
10.00	12.78
11.00	12.97
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.81
7.00	2.28
8.00	1.84
9.00	1.03
10.00	0.22
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
72.91

>  <resonant_structures>
122

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.38

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
36.87

>  <minimal_proj_radius>
4.27

$$$$
5280445
  Mrv0541 05091616482D          

 21 23  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000229

>  <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6.16-19H

>  <INCHI_KEY>
InChIKey=IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.73051646919714

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.73

>  <JCHEM_LOGP>
2.4031238119999996

>  <ALOGPS_LOGS>
-3.32

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.613108223417168

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.634115602420761

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.174527565863742

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
74.8948

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
luteolin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
79.69

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.40

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.72

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.40
1.00	2.40
2.00	2.40
3.00	2.40
4.00	2.40
5.00	2.39
6.00	2.31
7.00	1.88
8.00	0.99
9.00	-0.17
10.00	-1.73
11.00	-3.24
12.00	-4.10
13.00	-4.87
14.00	-5.68

>  <Balaba_index>
1.45

>  <Harary_index>
73.24

>  <hyper_Wiener_index>
2934

>  <Platt_index>
68

>  <Randic_index>
9.95

>  <Szeged_index>
1686

>  <Wiener_index>
896

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
337.33

>  <Accessible_Surface_Area>
430.45

>  <ASA_positive>
283.49

>  <ASA_negative>
146.97

>  <ASA_hydrophobic>
229.10

>  <ASA_polar>
201.35

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.73
8.00	-1.19
9.00	-1.97
10.00	-2.76
11.00	-3.06
12.00	-3.48
13.00	-3.90
14.00	-3.99

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.19
7.00	12.72
8.00	13.17
9.00	13.98
10.00	14.79
11.00	15.04
12.00	15.41
13.00	15.87
14.00	15.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.81
7.00	3.28
8.00	2.83
9.00	2.02
10.00	1.21
11.00	0.96
12.00	0.59
13.00	0.13
14.00	0.01

>  <refractivity>
74.89

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.85

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
36.33

>  <minimal_proj_radius>
4.15

$$$$
5281613
  Mrv0541 05091616492D          

 43 47  0  0  1  0            999 V2000
    9.5685    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7230   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0038   -0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7072    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2751    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0165   -4.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9974    0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9943    1.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2782    2.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2941   -2.0520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0070   -1.6368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2973   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0134   -3.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5653    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7263   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2878   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4423   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3889    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
 21  3  1  6  0  0  0
  3 26  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  1  0  0  0
 24  6  1  1  0  0  0
  6 28  1  0  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  6  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000232

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8.10.19.21-30.32-37H.9H2.1-2H3/t10-.19+.21-.22+.23+.24-.25+.26+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=GZSOSUNBTXMUFQ-YFAPSIMESA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.172736649082744

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
608.174120354

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H32O15

>  <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.08

>  <JCHEM_LOGP>
-0.44297590433333345

>  <ALOGPS_LOGS>
-2.60

>  <JCHEM_MASS>
608.5447

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.584533864342719

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.475596774388155

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

>  <JCHEM_REFRACTIVITY>
142.39109999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.54e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
diosmin

>  <IUPAC_name>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
608.54

>  <empirical_formula>
C28H32O15

>  <atomic_composition_%w>
C (55.26%) - H (5.3%) - O (39.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
324.21

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-0.44

>  <topological_PSA>
234.29

>  <molecular_polarizability>
56.49

>  <molecular_polarizability_avg>
58.93

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <logD>
0.00	-0.44
1.00	-0.44
2.00	-0.44
3.00	-0.44
4.00	-0.44
5.00	-0.44
6.00	-0.44
7.00	-0.46
8.00	-0.57
9.00	-1.15
10.00	-2.43
11.00	-3.83
12.00	-4.93
13.00	-6.72
14.00	-9.99

>  <Balaba_index>
1.06

>  <Harary_index>
199.09

>  <hyper_Wiener_index>
41254

>  <Platt_index>
140

>  <Randic_index>
20.39

>  <Szeged_index>
11620

>  <Wiener_index>
7098

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
776.48

>  <Accessible_Surface_Area>
757.83

>  <ASA_positive>
552.60

>  <ASA_negative>
205.23

>  <ASA_hydrophobic>
469.30

>  <ASA_polar>
288.53

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.28
9.00	-0.99
10.00	-1.73
11.00	-2.16
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
2.84

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.03
8.00	30.26
9.00	30.98
10.00	31.72
11.00	32.08
12.00	32.82
13.00	34.49
14.00	36.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.97
8.00	7.74
9.00	7.02
10.00	6.28
11.00	5.92
12.00	5.18
13.00	3.51
14.00	2.00

>  <refractivity>
142.39

>  <resonant_structures>
152

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
75

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
137.38

>  <maximal_proj_radius>
8.93

>  <minimal_proj_area>
92.77

>  <minimal_proj_radius>
6.90

$$$$
17751020
  Mrv0541 05091616512D          

 41 45  0  0  1  0            999 V2000
   10.0067   -0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -2.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -2.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4261    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519    2.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2840    2.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228   -0.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -1.6240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -2.0393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.6296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1421    1.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    0.8564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8550    2.0967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5711    1.6870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5743    0.8620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2904    0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
 20  3  1  6  0  0  0
  3 25  1  0  0  0  0
 16  4  1  1  0  0  0
 17  5  1  6  0  0  0
 23  6  1  6  0  0  0
  6 27  1  0  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
 21  9  1  1  0  0  0
 22 10  1  6  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000233

>  <SMILES>
C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8.10.18.20-29.31-36H.9H2.1H3/t10-.18-.20-.21-.22+.23+.24+.25-.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=FKIYLTVJPDLUDL-WCDRIBADSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.32399568081901

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
578.163555668

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O14

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3S.4S.5S.6R)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.00

>  <JCHEM_LOGP>
-0.285304638666666

>  <ALOGPS_LOGS>
-2.48

>  <JCHEM_MASS>
578.5187

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.933206410180047

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.305469177570881

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

>  <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

>  <JCHEM_REFRACTIVITY>
135.92789999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3S.4S.5S.6R)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2S.3S.4S.5S.6R)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
578.52

>  <empirical_formula>
C27H30O14

>  <atomic_composition_%w>
C (56.06%) - H (5.23%) - O (38.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
288.71

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-0.29

>  <topological_PSA>
225.06

>  <molecular_polarizability>
53.93

>  <molecular_polarizability_avg>
56.48

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@H]1O[C@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.29
1.00	-0.29
2.00	-0.29
3.00	-0.29
4.00	-0.29
5.00	-0.29
6.00	-0.29
7.00	-0.31
8.00	-0.47
9.00	-1.34
10.00	-2.94
11.00	-4.22
12.00	-4.97
13.00	-6.63
14.00	-9.89

>  <Balaba_index>
1.11

>  <Harary_index>
186.43

>  <hyper_Wiener_index>
34602

>  <Platt_index>
134

>  <Randic_index>
19.44

>  <Szeged_index>
10162

>  <Wiener_index>
6194

>  <Wiener_polarity>
76

>  <vdwaals_surface_area>
728.36

>  <Accessible_Surface_Area>
719.49

>  <ASA_positive>
484.37

>  <ASA_negative>
235.12

>  <ASA_hydrophobic>
427.67

>  <ASA_polar>
291.82

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.44
9.00	-1.37
10.00	-1.92
11.00	-2.18
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
2.72

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.05
8.00	28.39
9.00	29.41
10.00	29.93
11.00	30.11
12.00	30.83
13.00	32.49
14.00	34.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.95
8.00	7.61
9.00	6.59
10.00	6.07
11.00	5.89
12.00	5.17
13.00	3.51
14.00	2.00

>  <refractivity>
135.93

>  <resonant_structures>
122

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
143.84

>  <maximal_proj_radius>
9.83

>  <minimal_proj_area>
85.32

>  <minimal_proj_radius>
7.09

$$$$
PE000234
  Mrv0541 05091616522D          

 43 47  0  0  0  0            999 V2000
   -0.3531   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -3.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -2.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -1.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    2.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    2.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -0.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    3.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -3.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -3.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -4.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9097   -4.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -4.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -4.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    1.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000234

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8.10.19.21-31.33-37H.9H2.1-2H3

>  <INCHI_KEY>
InChIKey=VCCNKWWXYVWTLT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.14725789752763

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
608.174120354

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H32O15

>  <JCHEM_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.10

>  <JCHEM_LOGP>
-0.44297590433333345

>  <ALOGPS_LOGS>
-2.44

>  <JCHEM_MASS>
608.5447

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.585195138883499

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.47563787902091

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

>  <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

>  <JCHEM_REFRACTIVITY>
142.3911

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.21e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one

>  <IUPAC_name>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
608.54

>  <empirical_formula>
C28H32O15

>  <atomic_composition_%w>
C (55.26%) - H (5.3%) - O (39.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
276.97

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-0.44

>  <topological_PSA>
234.29

>  <molecular_polarizability>
56.49

>  <molecular_polarizability_avg>
59.15

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

>  <logD>
0.00	-0.44
1.00	-0.44
2.00	-0.44
3.00	-0.44
4.00	-0.44
5.00	-0.44
6.00	-0.44
7.00	-0.46
8.00	-0.57
9.00	-1.15
10.00	-2.42
11.00	-3.81
12.00	-4.79
13.00	-6.17
14.00	-8.92

>  <Balaba_index>
1.14

>  <Harary_index>
203.69

>  <hyper_Wiener_index>
35226

>  <Platt_index>
140

>  <Randic_index>
20.43

>  <Szeged_index>
10950

>  <Wiener_index>
6618

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
774.77

>  <Accessible_Surface_Area>
743.18

>  <ASA_positive>
539.74

>  <ASA_negative>
203.44

>  <ASA_hydrophobic>
457.94

>  <ASA_polar>
285.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.28
9.00	-0.99
10.00	-1.72
11.00	-2.07
12.00	-2.70
13.00	-4.20
14.00	-5.84

>  <isoelectric_point>
2.89

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.03
8.00	30.26
9.00	30.98
10.00	31.72
11.00	32.04
12.00	32.57
13.00	33.97
14.00	35.54

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.97
8.00	7.74
9.00	7.02
10.00	6.28
11.00	5.96
12.00	5.43
13.00	4.03
14.00	2.46

>  <refractivity>
142.39

>  <resonant_structures>
200

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
75

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;0;0;1;2;2;1;1;1;0;1;1;0;1;1;0;1;1;0;0;0;1;1;0;0;1;1;0;1;1;1;1;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
155.50

>  <maximal_proj_radius>
9.72

>  <minimal_proj_area>
79.31

>  <minimal_proj_radius>
7.26

$$$$
5282150
  Mrv0541 05091616532D          

 41 45  0  0  1  0            999 V2000
   10.0036    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229    3.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7164    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7132    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4261    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1421    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1454    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 18  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
 16  4  1  1  0  0  0
 20  5  1  1  0  0  0
  5 27  1  0  0  0  0
 17  6  1  6  0  0  0
 19  7  1  6  0  0  0
 22  8  1  6  0  0  0
 23  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000235

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8.10.18.20-30.32-36H.9H2.1H3/t10-.18+.20-.21+.22+.23-.24+.25+.26-.27+/m0/s1

>  <INCHI_KEY>
InChIKey=RPMNUQRUHXIGHK-PYXJVEIZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.08808690723126

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
578.163555668

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O14

>  <JCHEM_IUPAC>
7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.00

>  <JCHEM_LOGP>
-0.285304638666666

>  <ALOGPS_LOGS>
-2.36

>  <JCHEM_MASS>
578.5187

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.9333227585714

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.3054969598434

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

>  <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

>  <JCHEM_REFRACTIVITY>
135.92789999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.55e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
rhoifolin

>  <IUPAC_name>
7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
578.52

>  <empirical_formula>
C27H30O14

>  <atomic_composition_%w>
C (56.06%) - H (5.23%) - O (38.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
285.55

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-0.29

>  <topological_PSA>
225.06

>  <molecular_polarizability>
53.93

>  <molecular_polarizability_avg>
57.07

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.29
1.00	-0.29
2.00	-0.29
3.00	-0.29
4.00	-0.29
5.00	-0.29
6.00	-0.29
7.00	-0.31
8.00	-0.47
9.00	-1.34
10.00	-2.94
11.00	-4.21
12.00	-4.82
13.00	-6.09
14.00	-8.82

>  <Balaba_index>
1.20

>  <Harary_index>
190.88

>  <hyper_Wiener_index>
29278

>  <Platt_index>
134

>  <Randic_index>
19.48

>  <Szeged_index>
9552

>  <Wiener_index>
5754

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
729.89

>  <Accessible_Surface_Area>
717.21

>  <ASA_positive>
492.33

>  <ASA_negative>
224.88

>  <ASA_hydrophobic>
433.09

>  <ASA_polar>
284.12

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.44
9.00	-1.37
10.00	-1.91
11.00	-2.09
12.00	-2.70
13.00	-4.20
14.00	-5.84

>  <isoelectric_point>
2.77

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.05
8.00	28.39
9.00	29.41
10.00	29.93
11.00	30.07
12.00	30.57
13.00	31.97
14.00	33.54

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.95
8.00	7.61
9.00	6.59
10.00	6.07
11.00	5.93
12.00	5.43
13.00	4.03
14.00	2.46

>  <refractivity>
135.93

>  <resonant_structures>
122

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
147.29

>  <maximal_proj_radius>
10.24

>  <minimal_proj_area>
78.95

>  <minimal_proj_radius>
6.85

$$$$
145659
  Mrv0541 05091616552D          

 27 29  0  0  0  0            999 V2000
    5.2453    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000236

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H.1-5H3

>  <INCHI_KEY>
InChIKey=LKMNXYDUQXAUCZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.02187511626897

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
372.120902994

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O7

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-5.6.7-trimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.98

>  <JCHEM_LOGP>
2.1790287703333333

>  <ALOGPS_LOGS>
-4.64

>  <JCHEM_MASS>
372.3686

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.277344377109781

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.199966154848695

>  <JCHEM_POLAR_SURFACE_AREA>
72.45

>  <JCHEM_REFRACTIVITY>
99.28719999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.48e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sinensetin

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-5.6.7-trimethoxy-4H-chromen-4-one

>  <mass>
372.37

>  <empirical_formula>
C20H20O7

>  <atomic_composition_%w>
C (64.51%) - H (5.41%) - O (30.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
136.40

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
0

>  <logP>
2.18

>  <topological_PSA>
72.45

>  <molecular_polarizability>
37.90

>  <molecular_polarizability_avg>
39.02

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <logD>
0.00	2.18
1.00	2.18
2.00	2.18
3.00	2.18
4.00	2.18
5.00	2.18
6.00	2.18
7.00	2.18
8.00	2.18
9.00	2.18
10.00	2.18
11.00	2.18
12.00	2.18
13.00	2.18
14.00	2.16

>  <Balaba_index>
1.65

>  <Harary_index>
104.95

>  <hyper_Wiener_index>
6970

>  <Platt_index>
82

>  <Randic_index>
13.07

>  <Szeged_index>
3198

>  <Wiener_index>
1802

>  <Wiener_polarity>
50

>  <vdwaals_surface_area>
532.77

>  <Accessible_Surface_Area>
692.45

>  <ASA_positive>
570.10

>  <ASA_negative>
122.35

>  <ASA_hydrophobic>
592.05

>  <ASA_polar>
100.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.01
14.00	-0.05

>  <isoelectric_point>
5.62

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
99.29

>  <resonant_structures>
200

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
47

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
108.55

>  <maximal_proj_radius>
8.78

>  <minimal_proj_area>
51.60

>  <minimal_proj_radius>
5.24

$$$$
72344
  Mrv0541 05091616562D          

 29 31  0  0  0  0            999 V2000
    5.2454    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000237

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H.1-6H3

>  <INCHI_KEY>
InChIKey=MRIAQLRQZPPODS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.78874686874267

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
402.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O8

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-5.6.7.8-tetramethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.62

>  <JCHEM_LOGP>
2.021357504666666

>  <ALOGPS_LOGS>
-4.64

>  <JCHEM_MASS>
402.3946

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.127322121782655

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.144891533145286

>  <JCHEM_POLAR_SURFACE_AREA>
81.68

>  <JCHEM_REFRACTIVITY>
105.75039999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
9.20e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
nobiletin

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-5.6.7.8-tetramethoxy-4H-chromen-4-one

>  <mass>
402.39

>  <empirical_formula>
C21H22O8

>  <atomic_composition_%w>
C (62.68%) - H (5.51%) - O (31.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
155.85

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
0

>  <logP>
2.02

>  <topological_PSA>
81.68

>  <molecular_polarizability>
40.45

>  <molecular_polarizability_avg>
41.79

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

>  <logD>
0.00	2.02
1.00	2.02
2.00	2.02
3.00	2.02
4.00	2.02
5.00	2.02
6.00	2.02
7.00	2.02
8.00	2.02
9.00	2.02
10.00	2.02
11.00	2.02
12.00	2.02
13.00	2.02
14.00	1.99

>  <Balaba_index>
1.63

>  <Harary_index>
118.08

>  <hyper_Wiener_index>
8120

>  <Platt_index>
88

>  <Randic_index>
14.04

>  <Szeged_index>
3692

>  <Wiener_index>
2106

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
579.47

>  <Accessible_Surface_Area>
740.97

>  <ASA_positive>
608.02

>  <ASA_negative>
132.94

>  <ASA_hydrophobic>
634.62

>  <ASA_polar>
106.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.01
14.00	-0.07

>  <isoelectric_point>
5.59

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.00
9.00	16.00
10.00	16.00
11.00	16.00
12.00	16.00
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
105.75

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
51

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
117.86

>  <maximal_proj_radius>
8.75

>  <minimal_proj_area>
54.72

>  <minimal_proj_radius>
5.68

$$$$
68077
  Mrv0541 05091616572D          

 27 29  0  0  0  0            999 V2000
    5.2453    0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000238

>  <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H.1-5H3

>  <INCHI_KEY>
InChIKey=ULSUXBXHSYSGDT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.774204526728845

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
372.120902994

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O7

>  <JCHEM_IUPAC>
5.6.7.8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.88

>  <JCHEM_LOGP>
2.1790287703333333

>  <ALOGPS_LOGS>
-4.60

>  <JCHEM_MASS>
372.3686

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.263192117446298

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.213504789736567

>  <JCHEM_POLAR_SURFACE_AREA>
72.45

>  <JCHEM_REFRACTIVITY>
99.28719999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
9.30e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tangeretin

>  <IUPAC_name>
5.6.7.8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
372.37

>  <empirical_formula>
C20H20O7

>  <atomic_composition_%w>
C (64.51%) - H (5.41%) - O (30.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
140.57

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
0

>  <logP>
2.18

>  <topological_PSA>
72.45

>  <molecular_polarizability>
37.90

>  <molecular_polarizability_avg>
38.77

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

>  <logD>
0.00	2.18
1.00	2.18
2.00	2.18
3.00	2.18
4.00	2.18
5.00	2.18
6.00	2.18
7.00	2.18
8.00	2.18
9.00	2.18
10.00	2.18
11.00	2.18
12.00	2.18
13.00	2.18
14.00	2.16

>  <Balaba_index>
1.73

>  <Harary_index>
106.36

>  <hyper_Wiener_index>
6462

>  <Platt_index>
82

>  <Randic_index>
13.09

>  <Szeged_index>
3088

>  <Wiener_index>
1738

>  <Wiener_polarity>
51

>  <vdwaals_surface_area>
531.39

>  <Accessible_Surface_Area>
683.55

>  <ASA_positive>
545.29

>  <ASA_negative>
138.27

>  <ASA_hydrophobic>
587.55

>  <ASA_polar>
96.01

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.01
14.00	-0.05

>  <isoelectric_point>
5.61

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
99.29

>  <resonant_structures>
200

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
47

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
108.15

>  <maximal_proj_radius>
8.65

>  <minimal_proj_area>
51.55

>  <minimal_proj_radius>
5.26

$$$$
PE000239
  Mrv0541 05091616582D          

 55 59  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8629   -0.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6879   -0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1004   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6879   -2.1877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8629   -2.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4504   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4504   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1004   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9255   -0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6880    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1003   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9379   -1.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540   -3.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7979   -3.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -1.9365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -0.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5109   -0.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5617   -2.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3261   -2.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0399   -2.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8184   -0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 39 31  1  1  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  1  0  0  0
 37 36  1  0  0  0  0
 36 42  1  6  0  0  0
 37 38  1  0  0  0  0
 37 45  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  2  0  0  0  0
 23 46  1  6  0  0  0
 24 47  1  1  0  0  0
 25 48  1  6  0  0  0
 26 49  1  1  0  0  0
 27 50  1  6  0  0  0
 35 51  1  6  0  0  0
 36 52  1  1  0  0  0
 37 53  1  6  0  0  0
 38 54  1  1  0  0  0
 39 55  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000239

>  <SMILES>
[H][C@@]1(OC(=O)[C@@]2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-26-20(36)17(33)19(35)23(44-26)25(40)45-27-21(37)16(32)18(34)22(43-27)24(38)39/h1-6.16-23.26-30.32-37H.(H.38.39)/t16-.17-.18-.19-.20+.21+.22-.23-.26+.27-/m0/s1

>  <INCHI_KEY>
InChIKey=SPWLSDULYCMRFB-VMEISIRMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.607022643621065

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
638.111914028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H26O18

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]carbonyloxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.47

>  <JCHEM_LOGP>
-1.4924632986666664

>  <ALOGPS_LOGS>
-2.18

>  <JCHEM_MASS>
638.4845

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.297345751503697

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9960779317885855

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.732221640717623

>  <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

>  <JCHEM_REFRACTIVITY>
139.20520000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.26e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]carbonyloxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carbonyloxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
638.48

>  <empirical_formula>
C27H26O18

>  <atomic_composition_%w>
C (50.79%) - H (4.1%) - O (45.11%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
281.08

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
10

>  <logP>
-1.49

>  <topological_PSA>
299.66

>  <molecular_polarizability>
55.47

>  <molecular_polarizability_avg>
57.56

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(OC(=O)[C@@]2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.49
1.00	-1.50
2.00	-1.53
3.00	-1.80
4.00	-2.54
5.00	-3.49
6.00	-4.39
7.00	-4.92
8.00	-5.20
9.00	-6.09
10.00	-7.69
11.00	-8.96
12.00	-9.82
13.00	-11.94
14.00	-15.28

>  <Balaba_index>
1.20

>  <Harary_index>
214.84

>  <hyper_Wiener_index>
45472

>  <Platt_index>
208

>  <Randic_index>
24.62

>  <Szeged_index>
12654

>  <Wiener_index>
7824

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
737.08

>  <Accessible_Surface_Area>
675.24

>  <ASA_positive>
434.92

>  <ASA_negative>
240.32

>  <ASA_hydrophobic>
303.44

>  <ASA_polar>
371.80

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.09
3.00	-0.50
4.00	-0.91
5.00	-0.99
6.00	-1.01
7.00	-1.07
8.00	-1.50
9.00	-2.50
10.00	-2.97
11.00	-3.35
12.00	-4.71
13.00	-6.69
14.00	-8.19

>  <isoelectric_point>
0.08

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.01
2.00	34.09
3.00	34.50
4.00	34.91
5.00	34.99
6.00	35.00
7.00	35.05
8.00	35.40
9.00	36.42
10.00	36.94
11.00	37.15
12.00	38.13
13.00	40.02
14.00	40.85

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	9.99
2.00	9.91
3.00	9.50
4.00	9.09
5.00	9.01
6.00	9.00
7.00	8.95
8.00	8.60
9.00	7.58
10.00	7.06
11.00	6.85
12.00	5.87
13.00	3.98
14.00	3.15

>  <refractivity>
139.21

>  <resonant_structures>
200

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
17

>  <chain_bonds>
20

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
71

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
130.76

>  <maximal_proj_radius>
9.63

>  <minimal_proj_area>
85.34

>  <minimal_proj_radius>
6.56

$$$$
5281607
  Mrv0541 05091616592D          

 19 21  0  0  0  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000240

>  <SMILES>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8.16-17H

>  <INCHI_KEY>
InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.735309022596642

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
254.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O4

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-phenyl-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.44

>  <JCHEM_LOGP>
3.010254455333333

>  <ALOGPS_LOGS>
-3.38

>  <JCHEM_MASS>
254.2375

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.32035355266734

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.637868205362397

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.174527093098605

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
70.93300000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.05e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chrysin

>  <IUPAC_name>
5.7-dihydroxy-2-phenyl-4H-chromen-4-one

>  <mass>
254.24

>  <empirical_formula>
C15H10O4

>  <atomic_composition_%w>
C (70.86%) - H (3.96%) - O (25.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
78.29

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.01

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.48

>  <molecular_polarizability_avg>
25.73

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

>  <logD>
0.00	3.01
1.00	3.01
2.00	3.01
3.00	3.01
4.00	3.01
5.00	3.00
6.00	2.92
7.00	2.50
8.00	1.68
9.00	0.90
10.00	0.14
11.00	-0.68
12.00	-1.13
13.00	-1.22
14.00	-1.23

>  <Balaba_index>
1.60

>  <Harary_index>
63.36

>  <hyper_Wiener_index>
2021

>  <Platt_index>
60

>  <Randic_index>
9.15

>  <Szeged_index>
1292

>  <Wiener_index>
670

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
315.31

>  <Accessible_Surface_Area>
416.52

>  <ASA_positive>
263.95

>  <ASA_negative>
152.57

>  <ASA_hydrophobic>
295.38

>  <ASA_polar>
121.14

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.70
8.00	-0.99
9.00	-1.27
10.00	-1.79
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.02
6.00	8.19
7.00	8.70
8.00	9.00
9.00	9.32
10.00	9.83
11.00	9.98
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.98
6.00	1.81
7.00	1.30
8.00	1.00
9.00	0.68
10.00	0.17
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
70.93

>  <resonant_structures>
76

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
17

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
29

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
76.52

>  <maximal_proj_radius>
6.81

>  <minimal_proj_area>
34.65

>  <minimal_proj_radius>
4.23

$$$$
5281612
  Mrv0541 05091617002D          

 22 24  0  0  0  0            999 V2000
    5.9369    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000241

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7.17-19H.1H3

>  <INCHI_KEY>
InChIKey=MBNGWHIJMBWFHU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.85110403544428

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.06

>  <JCHEM_LOGP>
2.5490178679999995

>  <ALOGPS_LOGS>
-3.60

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.1188900746853

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.637302029241538

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.774841182860492

>  <JCHEM_POLAR_SURFACE_AREA>
96.22

>  <JCHEM_REFRACTIVITY>
79.37710000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.54e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
diosmetin

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.35

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.55

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.86

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.55
1.00	2.55
2.00	2.55
3.00	2.55
4.00	2.55
5.00	2.54
6.00	2.46
7.00	2.03
8.00	1.20
9.00	0.33
10.00	-0.89
11.00	-2.53
12.00	-3.57
13.00	-3.82
14.00	-3.84

>  <Balaba_index>
1.64

>  <Harary_index>
77.86

>  <hyper_Wiener_index>
3587

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1919

>  <Wiener_index>
1038

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
374.23

>  <Accessible_Surface_Area>
485.12

>  <ASA_positive>
348.47

>  <ASA_negative>
136.65

>  <ASA_hydrophobic>
311.78

>  <ASA_polar>
173.35

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.71
8.00	-1.04
9.00	-1.53
10.00	-2.49
11.00	-2.93
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
0.88

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.19
7.00	12.70
8.00	13.03
9.00	13.54
10.00	14.57
11.00	14.95
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.81
7.00	2.30
8.00	1.97
9.00	1.46
10.00	0.43
11.00	0.05
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
79.38

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
86.63

>  <maximal_proj_radius>
7.89

>  <minimal_proj_area>
37.64

>  <minimal_proj_radius>
4.56

$$$$
5280442
  Mrv0541 05091617002D          

 21 23  0  0  0  0            999 V2000
    5.9369    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000242

>  <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.913226393013623

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.46

>  <JCHEM_LOGP>
2.8525831896666665

>  <ALOGPS_LOGS>
-3.70

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.320357715486239

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.637872413536028

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.72397537902086

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
77.39620000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.61e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
acacetin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.08

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.85

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.90

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.85
1.00	2.85
2.00	2.85
3.00	2.85
4.00	2.85
5.00	2.84
6.00	2.76
7.00	2.34
8.00	1.52
9.00	0.74
10.00	-0.01
11.00	-0.84
12.00	-1.29
13.00	-1.38
14.00	-1.39

>  <Balaba_index>
1.41

>  <Harary_index>
72.37

>  <hyper_Wiener_index>
3169

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1728

>  <Wiener_index>
926

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
363.28

>  <Accessible_Surface_Area>
480.14

>  <ASA_positive>
337.76

>  <ASA_negative>
142.38

>  <ASA_hydrophobic>
340.64

>  <ASA_polar>
139.51

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.70
8.00	-0.99
9.00	-1.27
10.00	-1.79
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.91

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.19
7.00	10.70
8.00	11.00
9.00	11.32
10.00	11.83
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.98
6.00	1.81
7.00	1.30
8.00	1.00
9.00	0.68
10.00	0.17
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.40

>  <resonant_structures>
122

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
84.70

>  <maximal_proj_radius>
7.73

>  <minimal_proj_area>
37.51

>  <minimal_proj_radius>
4.62

$$$$
10461109
  Mrv0541 05091617022D          

 42 46  0  0  1  0            999 V2000
    9.2971    0.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -0.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    2.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    2.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7451   -4.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131    0.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7260    0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228    1.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0067    2.0730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0227   -2.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7356   -1.6368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0259   -2.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7419   -3.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938    1.6578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4548   -2.8715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0163   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1708   -3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    0.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
 21  3  1  6  0  0  0
  3 26  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  1  0  0  0
 24  6  1  1  0  0  0
  6 28  1  0  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
 22  9  1  1  0  0  0
 23 10  1  6  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 32  1  0  0  0  0
 13 34  2  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000243

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7.9.18.20-30.32-37H.8H2.1H3/t9-.18+.20-.21+.22+.23-.24+.25+.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=MGYBYJXAXUBTQF-FOBVWLSUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.03278566379315

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
594.15847029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O15

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.01

>  <JCHEM_LOGP>
-0.5888699603333335

>  <ALOGPS_LOGS>
-2.46

>  <JCHEM_MASS>
594.5181

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.920053504727981

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.297345352840987

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648685994297134

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
137.90879999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.07e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
594.52

>  <empirical_formula>
C27H30O15

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
308.21

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.59

>  <topological_PSA>
245.29

>  <molecular_polarizability>
54.60

>  <molecular_polarizability_avg>
56.85

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.59
1.00	-0.59
2.00	-0.59
3.00	-0.59
4.00	-0.59
5.00	-0.59
6.00	-0.59
7.00	-0.61
8.00	-0.78
9.00	-1.66
10.00	-3.26
11.00	-4.54
12.00	-5.43
13.00	-7.60
14.00	-11.26

>  <Balaba_index>
1.09

>  <Harary_index>
193.16

>  <hyper_Wiener_index>
37468

>  <Platt_index>
138

>  <Randic_index>
19.85

>  <Szeged_index>
10836

>  <Wiener_index>
6608

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
739.48

>  <Accessible_Surface_Area>
705.46

>  <ASA_positive>
489.47

>  <ASA_negative>
215.99

>  <ASA_hydrophobic>
389.76

>  <ASA_polar>
315.69

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.07
8.00	-0.50
9.00	-1.50
10.00	-1.97
11.00	-2.33
12.00	-3.68
13.00	-5.62
14.00	-7.13

>  <isoelectric_point>
2.68

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.05
8.00	30.40
9.00	31.42
10.00	31.94
11.00	32.17
12.00	33.18
13.00	35.09
14.00	36.54

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.95
8.00	8.60
9.00	7.58
10.00	7.06
11.00	6.83
12.00	5.82
13.00	3.91
14.00	2.46

>  <refractivity>
137.91

>  <resonant_structures>
200

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
135.24

>  <maximal_proj_radius>
8.66

>  <minimal_proj_area>
90.71

>  <minimal_proj_radius>
7.63

$$$$
96118
  Mrv0541 05091617022D          

 25 27  0  0  0  0            999 V2000
    5.2453    0.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000244

>  <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H.1-4H3

>  <INCHI_KEY>
InChIKey=URSUMOWUGDXZHU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.015455503404326

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
342.110338308

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H18O6

>  <JCHEM_IUPAC>
5.6.7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.17

>  <JCHEM_LOGP>
2.3367000360000003

>  <ALOGPS_LOGS>
-4.51

>  <JCHEM_MASS>
342.3426

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.413215053451832

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.278862093058316

>  <JCHEM_POLAR_SURFACE_AREA>
63.22

>  <JCHEM_REFRACTIVITY>
92.82399999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.05e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.6.7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one

>  <IUPAC_name>
5.6.7-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
342.34

>  <empirical_formula>
C19H18O6

>  <atomic_composition_%w>
C (66.66%) - H (5.3%) - O (28.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.26

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
2.34

>  <topological_PSA>
63.22

>  <molecular_polarizability>
35.36

>  <molecular_polarizability_avg>
36.02

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.34
3.00	2.34
4.00	2.34
5.00	2.34
6.00	2.34
7.00	2.34
8.00	2.34
9.00	2.34
10.00	2.34
11.00	2.34
12.00	2.34
13.00	2.34
14.00	2.32

>  <Balaba_index>
1.50

>  <Harary_index>
93.68

>  <hyper_Wiener_index>
5493

>  <Platt_index>
76

>  <Randic_index>
12.12

>  <Szeged_index>
2650

>  <Wiener_index>
1470

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
484.23

>  <Accessible_Surface_Area>
633.56

>  <ASA_positive>
499.75

>  <ASA_negative>
133.81

>  <ASA_hydrophobic>
543.87

>  <ASA_polar>
89.69

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.00
14.00	-0.04

>  <isoelectric_point>
5.63

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
92.82

>  <resonant_structures>
200

>  <number_of_bonds>
45

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
43

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
98.54

>  <maximal_proj_radius>
8.67

>  <minimal_proj_area>
46.48

>  <minimal_proj_radius>
5.26

$$$$
5280637
  Mrv0541 05091617032D          

 32 35  0  0  1  0            999 V2000
    9.2969   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    0.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.1420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7258   -0.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0066    0.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0129   -1.0983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2937    0.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0162   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000245

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6.16.18-25.27-29H.7H2/t16-.18-.19+.20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.19324799839103

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.58

>  <JCHEM_LOGP>
0.1350557186666665

>  <ALOGPS_LOGS>
-2.62

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.920196947264271

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.297390217268525

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
107.0392

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
luteolin-7-glucoside

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
204.68

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.14

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.51

>  <molecular_polarizability_avg>
43.19

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.14
1.00	0.14
2.00	0.14
3.00	0.14
4.00	0.14
5.00	0.13
6.00	0.13
7.00	0.11
8.00	-0.06
9.00	-0.93
10.00	-2.54
11.00	-3.79
12.00	-4.52
13.00	-6.05
14.00	-8.57

>  <Balaba_index>
1.40

>  <Harary_index>
133.00

>  <hyper_Wiener_index>
13516

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
5198

>  <Wiener_index>
2997

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
543.52

>  <Accessible_Surface_Area>
578.78

>  <ASA_positive>
392.69

>  <ASA_negative>
186.09

>  <ASA_hydrophobic>
296.70

>  <ASA_polar>
282.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.44
9.00	-1.38
10.00	-1.93
11.00	-2.19
12.00	-3.08
13.00	-4.32
14.00	-5.28

>  <isoelectric_point>
2.68

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.01
7.00	22.05
8.00	22.40
9.00	23.42
10.00	23.93
11.00	24.12
12.00	24.83
13.00	26.16
14.00	27.17

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.95
8.00	6.60
9.00	5.58
10.00	5.07
11.00	4.88
12.00	4.17
13.00	2.84
14.00	1.83

>  <refractivity>
107.04

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.68

>  <maximal_proj_radius>
8.75

>  <minimal_proj_area>
51.32

>  <minimal_proj_radius>
5.96

$$$$
622948
  Mrv0541 05091617042D          

 30 33  0  0  1  0            999 V2000
    4.2365   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4310    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923    1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000246

>  <SMILES>
OCC1OC(OC2=CC(O)=C3CCC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-7-14(24)13-5-6-15(29-16(13)8-12)10-1-3-11(23)4-2-10/h1-4.7-8.15.17-27H.5-6.9H2

>  <INCHI_KEY>
InChIKey=GWEGQZMFIOENRB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.77529013353478

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
420.142032366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O9

>  <JCHEM_IUPAC>
2-{[5-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.37

>  <JCHEM_LOGP>
0.9055078506666668

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
420.4099

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.881889680933444

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.25846184414564

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758645

>  <JCHEM_POLAR_SURFACE_AREA>
149.07

>  <JCHEM_REFRACTIVITY>
102.80170000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.76e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[5-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-{[5-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
420.41

>  <empirical_formula>
C21H24O9

>  <atomic_composition_%w>
C (59.99%) - H (5.75%) - O (34.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
181.72

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
0.91

>  <topological_PSA>
149.07

>  <molecular_polarizability>
40.83

>  <molecular_polarizability_avg>
42.78

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=CC3=C(CCC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.91
1.00	0.91
2.00	0.91
3.00	0.91
4.00	0.91
5.00	0.91
6.00	0.91
7.00	0.90
8.00	0.88
9.00	0.70
10.00	-0.22
11.00	-1.88
12.00	-3.34
13.00	-4.54
14.00	-6.31

>  <Balaba_index>
1.24

>  <Harary_index>
120.02

>  <hyper_Wiener_index>
11425

>  <Platt_index>
96

>  <Randic_index>
14.37

>  <Szeged_index>
4468

>  <Wiener_index>
2570

>  <Wiener_polarity>
53

>  <vdwaals_surface_area>
562.04

>  <Accessible_Surface_Area>
583.16

>  <ASA_positive>
397.29

>  <ASA_negative>
185.88

>  <ASA_hydrophobic>
371.25

>  <ASA_polar>
211.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.47
10.00	-1.42
11.00	-1.98
12.00	-2.46
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.16

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.01
8.00	18.05
9.00	18.43
10.00	19.46
11.00	19.99
12.00	20.42
13.00	21.29
14.00	22.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.95
9.00	5.57
10.00	4.54
11.00	4.01
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
102.80

>  <resonant_structures>
1

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
107.96

>  <maximal_proj_radius>
8.66

>  <minimal_proj_area>
62.43

>  <minimal_proj_radius>
5.70

$$$$
442664
  Mrv0541 05091617052D          

 44 48  0  0  1  0            999 V2000
    7.0944   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    2.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4310   -1.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2892   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -0.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181   -1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
 18  3  1  1  0  0  0
 19  4  1  1  0  0  0
 20  5  1  6  0  0  0
 21  6  1  6  0  0  0
 22  7  1  1  0  0  0
 23  8  1  1  0  0  0
  9 29  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 43  1  1  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 44  1  1  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 33  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000247

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C(=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1)[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5.12-13.17-18.21-24.26-30.32-39H.6-7H2/t12-.13-.17-.18-.21+.22+.23-.24-.26+.27+/m1/s1

>  <INCHI_KEY>
InChIKey=FIAAVMJLAGNUKW-VQVVXJKKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.70472656643942

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
594.15847029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O15

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6.8-bis[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.97

>  <JCHEM_LOGP>
-2.8079526763333336

>  <ALOGPS_LOGS>
-1.78

>  <JCHEM_MASS>
594.5181

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.477498109060173

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.763431124601631

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308976215727

>  <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

>  <JCHEM_REFRACTIVITY>
139.15049999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.88e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6.8-bis[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6.8-bis[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
594.52

>  <empirical_formula>
C27H30O15

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
324.82

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
11

>  <logP>
-2.81

>  <topological_PSA>
267.29

>  <molecular_polarizability>
54.47

>  <molecular_polarizability_avg>
57.70

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C(=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1)[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-2.81
1.00	-2.81
2.00	-2.81
3.00	-2.81
4.00	-2.82
5.00	-2.88
6.00	-3.24
7.00	-4.02
8.00	-4.80
9.00	-5.70
10.00	-7.28
11.00	-8.66
12.00	-9.27
13.00	-10.26
14.00	-12.70

>  <Balaba_index>
1.39

>  <Harary_index>
209.70

>  <hyper_Wiener_index>
23223

>  <Platt_index>
152

>  <Randic_index>
20.62

>  <Szeged_index>
9481

>  <Wiener_index>
5314

>  <Wiener_polarity>
87

>  <vdwaals_surface_area>
725.55

>  <Accessible_Surface_Area>
652.48

>  <ASA_positive>
449.14

>  <ASA_negative>
203.34

>  <ASA_hydrophobic>
331.09

>  <ASA_polar>
321.39

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.02
5.00	-0.15
6.00	-0.64
7.00	-0.98
8.00	-1.29
9.00	-2.17
10.00	-2.86
11.00	-3.08
12.00	-3.81
13.00	-6.06
14.00	-8.20

>  <isoelectric_point>
1.66

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.02
5.00	30.15
6.00	30.64
7.00	30.98
8.00	31.28
9.00	32.24
10.00	32.89
11.00	33.03
12.00	33.37
13.00	34.66
14.00	36.21

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	10.98
5.00	10.85
6.00	10.36
7.00	10.02
8.00	9.72
9.00	8.76
10.00	8.11
11.00	7.97
12.00	7.63
13.00	6.34
14.00	4.79

>  <refractivity>
139.15

>  <resonant_structures>
122

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;2;1;2;0;0;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
139.21

>  <maximal_proj_radius>
9.51

>  <minimal_proj_area>
75.43

>  <minimal_proj_radius>
5.67

$$$$
5280601
  Mrv0541 05091617062D          

 33 36  0  0  1  0            999 V2000
    9.2969   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    0.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    1.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033   -2.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.1420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0066    0.5517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7258   -0.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0129   -1.0983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2937    0.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0162   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000251

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6.16-19.21-24.26-28H.(H.29.30)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=VSUOKLTVXQRUSG-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.248534049558444

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
462.07982604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.22

>  <JCHEM_LOGP>
0.4553302566666667

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
462.3604

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.297408946111565

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7392087656498645

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

>  <JCHEM_POLAR_SURFACE_AREA>
203.44

>  <JCHEM_REFRACTIVITY>
106.90659999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
462.36

>  <empirical_formula>
C21H18O12

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
192.32

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.46

>  <topological_PSA>
203.44

>  <molecular_polarizability>
41.50

>  <molecular_polarizability_avg>
43.25

>  <rotatable_bonds>
4

>  <SMILES_format>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

>  <logD>
0.00	0.45
1.00	0.45
2.00	0.38
3.00	0.00
4.00	-0.83
5.00	-1.79
6.00	-2.62
7.00	-3.02
8.00	-3.26
9.00	-4.14
10.00	-5.75
11.00	-7.00
12.00	-7.72
13.00	-9.21
14.00	-11.62

>  <Balaba_index>
1.37

>  <Harary_index>
139.22

>  <hyper_Wiener_index>
14891

>  <Platt_index>
108

>  <Randic_index>
15.56

>  <Szeged_index>
5592

>  <Wiener_index>
3250

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
538.02

>  <Accessible_Surface_Area>
578.96

>  <ASA_positive>
361.23

>  <ASA_negative>
217.73

>  <ASA_hydrophobic>
258.79

>  <ASA_polar>
320.17

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.15
3.00	-0.65
4.00	-0.95
5.00	-1.00
6.00	-1.01
7.00	-1.06
8.00	-1.44
9.00	-2.38
10.00	-2.93
11.00	-3.19
12.00	-4.05
13.00	-5.24
14.00	-6.04

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.02
2.00	24.15
3.00	24.65
4.00	24.95
5.00	25.00
6.00	25.00
7.00	25.05
8.00	25.40
9.00	26.42
10.00	26.93
11.00	27.11
12.00	27.82
13.00	29.10
14.00	29.97

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.98
2.00	6.85
3.00	6.35
4.00	6.05
5.00	6.00
6.00	6.00
7.00	5.95
8.00	5.60
9.00	4.58
10.00	4.07
11.00	3.89
12.00	3.18
13.00	1.90
14.00	1.03

>  <refractivity>
106.91

>  <resonant_structures>
199

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
123.14

>  <maximal_proj_radius>
8.78

>  <minimal_proj_area>
58.17

>  <minimal_proj_radius>
5.87

$$$$
5319484
  Mrv0541 05091617072D          

 32 35  0  0  1  0            999 V2000
    9.2969   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    1.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -1.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033   -1.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.3041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7227    0.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0066    1.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7258   -0.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0129   -0.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2937    0.6768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0162   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000252

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7.16-19.21-23.25-27H.(H.28.29)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=JBFOLLJCGUCDQP-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.29714993773401

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
446.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.03

>  <JCHEM_LOGP>
0.7588955783333331

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
446.361

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.30554026599429

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7392208143630143

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
104.92569999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.35e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
446.36

>  <empirical_formula>
C21H18O11

>  <atomic_composition_%w>
C (56.51%) - H (4.06%) - O (39.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
183.55

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.76

>  <topological_PSA>
183.21

>  <molecular_polarizability>
40.82

>  <molecular_polarizability_avg>
42.30

>  <rotatable_bonds>
4

>  <SMILES_format>
O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)O[C@@H]([C@H]1O)C(O)=O

>  <logD>
0.00	0.76
1.00	0.75
2.00	0.69
3.00	0.31
4.00	-0.52
5.00	-1.48
6.00	-2.32
7.00	-2.72
8.00	-2.95
9.00	-3.82
10.00	-5.43
11.00	-6.68
12.00	-7.23
13.00	-8.08
14.00	-9.69

>  <Balaba_index>
1.40

>  <Harary_index>
133.00

>  <hyper_Wiener_index>
13474

>  <Platt_index>
104

>  <Randic_index>
15.15

>  <Szeged_index>
5164

>  <Wiener_index>
2993

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
527.05

>  <Accessible_Surface_Area>
574.51

>  <ASA_positive>
349.21

>  <ASA_negative>
225.31

>  <ASA_hydrophobic>
289.73

>  <ASA_polar>
284.78

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.15
3.00	-0.65
4.00	-0.95
5.00	-1.00
6.00	-1.01
7.00	-1.06
8.00	-1.44
9.00	-2.37
10.00	-2.91
11.00	-3.05
12.00	-3.45
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.15
3.00	22.65
4.00	22.95
5.00	23.00
6.00	23.00
7.00	23.05
8.00	23.39
9.00	24.41
10.00	24.92
11.00	25.05
12.00	25.41
13.00	26.23
14.00	26.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.85
3.00	5.35
4.00	5.05
5.00	5.00
6.00	5.00
7.00	4.95
8.00	4.61
9.00	3.59
10.00	3.08
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
104.93

>  <resonant_structures>
199

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
121.48

>  <maximal_proj_radius>
8.67

>  <minimal_proj_area>
56.22

>  <minimal_proj_radius>
5.88

$$$$
5281669
  Mrv0541 05091617082D          

 38 41  0  0  1  0            999 V2000
    9.2969    0.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419    0.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322   -1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225   -2.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706   -3.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7417   -3.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    3.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258    0.5517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7227    1.3767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0129    0.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0066    1.7865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2937    1.3711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0162   -0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4514   -2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546   -3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
 19  2  1  1  0  0  0
  2 21  1  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  1  0  0  0
 18  5  1  6  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 30  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  2  0  0  0  0
 10 29  2  0  0  0  0
 11 33  1  0  0  0  0
 12 33  2  0  0  0  0
 13 36  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000253

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6.17.21-27.32-34H.7-8H2.(H.29.30)/t17-.21-.22+.23-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=RNDGJCZQVKFBPI-ASDZUOGYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.89555235979149

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
534.100955412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O14

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
1.26

>  <JCHEM_LOGP>
0.46840957500000024

>  <ALOGPS_LOGS>
-2.92

>  <JCHEM_MASS>
534.4231

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.297394346357882

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.373044065693222

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

>  <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

>  <JCHEM_REFRACTIVITY>
122.53479999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.41e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
534.42

>  <empirical_formula>
C24H22O14

>  <atomic_composition_%w>
C (53.94%) - H (4.15%) - O (41.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
191.26

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
0.47

>  <topological_PSA>
229.74

>  <molecular_polarizability>
47.86

>  <molecular_polarizability_avg>
49.85

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@@H]1O

>  <logD>
0.00	0.47
1.00	0.47
2.00	0.45
3.00	0.32
4.00	-0.25
5.00	-1.16
6.00	-2.11
7.00	-2.83
8.00	-3.22
9.00	-4.12
10.00	-5.73
11.00	-6.99
12.00	-7.72
13.00	-9.24
14.00	-11.68

>  <Balaba_index>
1.33

>  <Harary_index>
165.70

>  <hyper_Wiener_index>
26878

>  <Platt_index>
120

>  <Randic_index>
17.94

>  <Szeged_index>
8094

>  <Wiener_index>
5047

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
645.67

>  <Accessible_Surface_Area>
679.78

>  <ASA_positive>
427.62

>  <ASA_negative>
252.16

>  <ASA_hydrophobic>
325.58

>  <ASA_polar>
354.20

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.06
8.00	-1.44
9.00	-2.38
10.00	-2.93
11.00	-3.19
12.00	-4.08
13.00	-5.29
14.00	-6.07

>  <isoelectric_point>
0.08

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.04
3.00	26.30
4.00	26.81
5.00	26.98
6.00	27.00
7.00	27.05
8.00	27.40
9.00	28.42
10.00	28.93
11.00	29.12
12.00	29.83
13.00	31.14
14.00	32.00

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.96
3.00	6.70
4.00	6.19
5.00	6.02
6.00	6.00
7.00	5.95
8.00	5.60
9.00	4.58
10.00	4.07
11.00	3.88
12.00	3.17
13.00	1.86
14.00	1.00

>  <refractivity>
122.53

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
60

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;0;2;2;1;0;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
124.68

>  <maximal_proj_radius>
9.87

>  <minimal_proj_area>
74.73

>  <minimal_proj_radius>
6.25

$$$$
114776
  Mrv0541 05091617092D          

 33 36  0  0  1  0            999 V2000
    4.2364   -0.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    1.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223   -1.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4373    0.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891    1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    2.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -0.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  1  0  0  0
 15  4  1  6  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  6  0  0  0
 15 16  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000254

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5.14.17.19-24.26-30H.6H2/t14-.17-.19+.20-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=ODBRNZZJSYPIDI-VJXVFPJBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.613520985231744

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.39

>  <JCHEM_LOGP>
-0.35419709299999974

>  <ALOGPS_LOGS>
-2.34

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.489537950902399

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.196606668250331

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
108.0131

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isoorientin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
206.46

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
-0.35

>  <topological_PSA>
197.37

>  <molecular_polarizability>
41.44

>  <molecular_polarizability_avg>
43.61

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	-0.35
1.00	-0.35
2.00	-0.35
3.00	-0.35
4.00	-0.36
5.00	-0.38
6.00	-0.57
7.00	-1.21
8.00	-2.12
9.00	-3.21
10.00	-4.82
11.00	-6.22
12.00	-6.96
13.00	-8.22
14.00	-10.51

>  <Balaba_index>
1.48

>  <Harary_index>
136.51

>  <hyper_Wiener_index>
12534

>  <Platt_index>
112

>  <Randic_index>
15.49

>  <Szeged_index>
5220

>  <Wiener_index>
2865

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
537.38

>  <Accessible_Surface_Area>
552.47

>  <ASA_positive>
375.81

>  <ASA_negative>
176.66

>  <ASA_hydrophobic>
277.14

>  <ASA_polar>
275.34

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.06
6.00	-0.39
7.00	-0.90
8.00	-1.31
9.00	-2.25
10.00	-2.89
11.00	-3.13
12.00	-3.83
13.00	-5.14
14.00	-6.23

>  <isoelectric_point>
1.69

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.01
5.00	22.06
6.00	22.39
7.00	22.90
8.00	23.26
9.00	24.22
10.00	24.89
11.00	25.08
12.00	25.63
13.00	26.85
14.00	28.02

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	7.99
5.00	7.94
6.00	7.61
7.00	7.10
8.00	6.74
9.00	5.78
10.00	5.11
11.00	4.92
12.00	4.37
13.00	3.15
14.00	1.98

>  <refractivity>
108.01

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
121.09

>  <maximal_proj_radius>
9.52

>  <minimal_proj_area>
54.41

>  <minimal_proj_radius>
5.13

$$$$
5281675
  Mrv0541 05091617102D          

 33 36  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    2.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1409   -1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 12  2  1  1  0  0  0
 13  3  1  6  0  0  0
 15  4  1  1  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  1  0  0  0
 15 16  1  0  0  0  0
 16 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000255

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5.14.17-19.21-26.28-30H.6H2/t14-.17-.18+.19-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=PLAPMLGJVGLZOV-VPRICQMDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.37645504711219

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-8-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.34

>  <JCHEM_LOGP>
-0.35419709299999974

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.598943973023232

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.198736991269177

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

>  <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

>  <JCHEM_REFRACTIVITY>
108.01309999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.18e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
orientin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-8-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
202.77

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
8

>  <logP>
-0.35

>  <topological_PSA>
197.37

>  <molecular_polarizability>
41.44

>  <molecular_polarizability_avg>
42.38

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	-0.35
1.00	-0.35
2.00	-0.35
3.00	-0.35
4.00	-0.36
5.00	-0.38
6.00	-0.57
7.00	-1.21
8.00	-2.09
9.00	-3.04
10.00	-4.52
11.00	-6.02
12.00	-6.94
13.00	-8.25
14.00	-10.56

>  <Balaba_index>
1.59

>  <Harary_index>
138.83

>  <hyper_Wiener_index>
10467

>  <Platt_index>
112

>  <Randic_index>
15.49

>  <Szeged_index>
4747

>  <Wiener_index>
2667

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
537.04

>  <Accessible_Surface_Area>
522.16

>  <ASA_positive>
355.68

>  <ASA_negative>
166.48

>  <ASA_hydrophobic>
244.17

>  <ASA_polar>
277.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.06
6.00	-0.39
7.00	-0.89
8.00	-1.22
9.00	-2.01
10.00	-2.79
11.00	-3.12
12.00	-3.84
13.00	-5.16
14.00	-6.23

>  <isoelectric_point>
1.69

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.01
5.00	22.06
6.00	22.39
7.00	22.89
8.00	23.20
9.00	24.02
10.00	24.81
11.00	25.07
12.00	25.63
13.00	26.87
14.00	28.03

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	7.99
5.00	7.94
6.00	7.61
7.00	7.11
8.00	6.80
9.00	5.98
10.00	5.19
11.00	4.93
12.00	4.37
13.00	3.13
14.00	1.97

>  <refractivity>
108.01

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;1;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.56

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
63.00

>  <minimal_proj_radius>
5.67

$$$$
PE000256
  Mrv0541 05091617112D          

 51 55  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4820   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -3.9482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0531   -3.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0531   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9110   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6241    1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3386    1.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3386    0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6241   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235   -3.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396   -4.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0835   -4.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3116   -3.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.8248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3081    1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 17  1  0  0  0  0
  8 18  2  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  2 21  1  0  0  0  0
 27  3  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 38  1  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  1  0  0  0
 36 35  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 42  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 40 43  1  0  0  0  0
 23 44  1  6  0  0  0
 24 45  1  1  0  0  0
 25 46  1  6  0  0  0
 26 47  1  1  0  0  0
 34 48  1  6  0  0  0
 35 49  1  1  0  0  0
 36 50  1  6  0  0  0
 37 51  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000256

>  <SMILES>
[H][C@]1(O)C(O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O)C1=C(O)C(C2O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4.12-13.17-18.21-24.26-31.33-40H.5-6H2/t12-.13-.17-.18-.21+.22+.23-.24-.26?.27?/m1/s1

>  <INCHI_KEY>
InChIKey=ZLPSOQFIIQIIAX-DAMJSERUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.35573886526146

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6.8-bis[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.97

>  <JCHEM_LOGP>
-3.111517998000001

>  <ALOGPS_LOGS>
-1.73

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.465574645329331

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.763371084830729

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649126477745636

>  <JCHEM_POLAR_SURFACE_AREA>
287.52

>  <JCHEM_REFRACTIVITY>
141.13139999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.14e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6.8-bis[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6.8-bis[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
364.42

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
12

>  <logP>
-3.11

>  <topological_PSA>
287.52

>  <molecular_polarizability>
55.15

>  <molecular_polarizability_avg>
58.36

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(O)C(O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O)C1=C(O)C(C2O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	-3.11
1.00	-3.11
2.00	-3.11
3.00	-3.11
4.00	-3.11
5.00	-3.11
6.00	-3.11
7.00	-3.11
8.00	-3.11
9.00	-3.11
10.00	-3.11
11.00	-3.11
12.00	-3.11
13.00	-3.11
14.00	-3.11

>  <Balaba_index>
1.36

>  <Harary_index>
216.93

>  <hyper_Wiener_index>
25180

>  <Platt_index>
192

>  <Randic_index>
23.04

>  <Szeged_index>
10096

>  <Wiener_index>
5670

>  <Wiener_polarity>
90

>  <vdwaals_surface_area>
738.81

>  <Accessible_Surface_Area>
659.86

>  <ASA_positive>
472.88

>  <ASA_negative>
186.98

>  <ASA_hydrophobic>
319.46

>  <ASA_polar>
340.40

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.02
5.00	-0.15
6.00	-0.64
7.00	-0.97
8.00	-1.25
9.00	-2.35
10.00	-3.64
11.00	-4.06
12.00	-4.80
13.00	-7.06
14.00	-9.20

>  <isoelectric_point>
1.66

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.02
5.00	32.15
6.00	32.64
7.00	32.98
8.00	33.29
9.00	34.26
10.00	34.90
11.00	35.09
12.00	35.71
13.00	37.26
14.00	38.69

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	11.98
5.00	11.85
6.00	11.36
7.00	11.02
8.00	10.71
9.00	9.74
10.00	9.10
11.00	8.91
12.00	8.29
13.00	6.74
14.00	5.31

>  <refractivity>
141.13

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
136.55

>  <maximal_proj_radius>
9.26

>  <minimal_proj_area>
77.27

>  <minimal_proj_radius>
6.66

$$$$
PE000257
  Mrv0541 05091617132D          

 48 52  0  0  0  0            999 V2000
   -3.6241   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7474   -4.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2665   -3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9235   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -5.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614   -1.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5748   -1.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650   -3.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -1.5246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.5515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -4.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 37 28  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  1  0  0  0
 35 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  6  0  0  0
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 27 46  1  6  0  0  0
 36 47  1  1  0  0  0
 37 48  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000257

>  <SMILES>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36.8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6.18.20-25.27-31.33-36H.7-9H2/t18-.20-.21+.22-.23+.24-.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=YSXNEFJASLJGTK-YRCFQSNFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.08203664168131

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
580.142820226

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O15

>  <JCHEM_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.17

>  <JCHEM_LOGP>
-1.1414433413333338

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
580.4915

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.91993637041881

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.297300856149201

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

>  <JCHEM_REFRACTIVITY>
133.7094

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.77e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxychromen-4-one

>  <IUPAC_name>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

>  <mass>
580.49

>  <empirical_formula>
C26H28O15

>  <atomic_composition_%w>
C (53.8%) - H (4.86%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
266.76

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-1.14

>  <topological_PSA>
245.29

>  <molecular_polarizability>
52.79

>  <molecular_polarizability_avg>
56.07

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-1.14
1.00	-1.14
2.00	-1.14
3.00	-1.14
4.00	-1.14
5.00	-1.14
6.00	-1.14
7.00	-1.16
8.00	-1.33
9.00	-2.21
10.00	-3.82
11.00	-5.10
12.00	-6.04
13.00	-8.10
14.00	-11.53

>  <Balaba_index>
1.19

>  <Harary_index>
190.76

>  <hyper_Wiener_index>
29656

>  <Platt_index>
178

>  <Randic_index>
21.88

>  <Szeged_index>
9267

>  <Wiener_index>
5786

>  <Wiener_polarity>
77

>  <vdwaals_surface_area>
715.44

>  <Accessible_Surface_Area>
702.80

>  <ASA_positive>
492.29

>  <ASA_negative>
210.51

>  <ASA_hydrophobic>
370.27

>  <ASA_polar>
332.53

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.07
8.00	-0.50
9.00	-1.50
10.00	-1.98
11.00	-2.37
12.00	-3.68
13.00	-5.38
14.00	-6.67

>  <isoelectric_point>
2.73

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.05
8.00	30.40
9.00	31.42
10.00	31.94
11.00	32.20
12.00	33.19
13.00	34.90
14.00	36.27

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.95
8.00	8.60
9.00	7.58
10.00	7.06
11.00	6.80
12.00	5.81
13.00	4.10
14.00	2.73

>  <refractivity>
133.71

>  <resonant_structures>
152

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
69

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
145.61

>  <maximal_proj_radius>
10.57

>  <minimal_proj_area>
70.74

>  <minimal_proj_radius>
5.97

$$$$
PE000258
  Mrv0541 05091617142D          

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   -8.1029   -3.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1588   -3.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  1  0  0  0
 25 26  1  0  0  0  0
 25 31  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 32  1  0  0  0  0
 37 28  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 45 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 53 30  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 52 54  1  6  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 57 58  1  0  0  0  0
 23 59  1  6  0  0  0
 24 60  1  1  0  0  0
 25 61  1  6  0  0  0
 26 62  1  1  0  0  0
 27 63  1  6  0  0  0
 36 64  1  1  0  0  0
 37 65  1  6  0  0  0
 49 66  1  1  0  0  0
 50 67  1  1  0  0  0
 51 68  1  6  0  0  0
 52 69  1  1  0  0  0
 53 70  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000258

>  <SMILES>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(COC(=O)CC(O)=O)[C@@]([H])(O[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C35H40O23/c36-8-20-25(45)26(46)27(47)32(55-20)57-29-21(9-51-23(44)7-22(42)43)56-33(30(28(29)48)58-34-31(49)35(50.10-37)11-52-34)53-13-4-16(40)24-17(41)6-18(54-19(24)5-13)12-1-2-14(38)15(39)3-12/h1-6.20-21.25-34.36-40.45-50H.7-11H2.(H.42.43)/t20-.21+.25+.26-.27+.28-.29+.30+.31-.32-.33+.34-.35+/m0/s1

>  <INCHI_KEY>
InChIKey=UAGBVLJNVRPERW-FBGGEYGISA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
78.57135349777958

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
828.196037586

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C35H40O23

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[(2S.3R.4S.5S.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
-0.14

>  <JCHEM_LOGP>
-2.5789251306666663

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
828.6783

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.297275433198049

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2956782667428093

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6927225410344464

>  <JCHEM_POLAR_SURFACE_AREA>
367.81000000000006

>  <JCHEM_REFRACTIVITY>
181.6183000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
4.54e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-4-hydroxy-3-{[(2S.3R.4S.5S.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-4-hydroxy-3-{[(2S.3R.4S.5S.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
828.68

>  <empirical_formula>
C35H40O23

>  <atomic_composition_%w>
C (50.73%) - H (4.87%) - O (44.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
347.44

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
12

>  <logP>
-2.58

>  <topological_PSA>
367.81

>  <molecular_polarizability>
72.96

>  <molecular_polarizability_avg>
78.59

>  <rotatable_bonds>
14

>  <SMILES_format>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(COC(=O)CC(O)=O)[C@@]([H])(O[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-2.58
1.00	-2.58
2.00	-2.60
3.00	-2.76
4.00	-3.36
5.00	-4.29
6.00	-5.23
7.00	-5.91
8.00	-6.27
9.00	-7.17
10.00	-8.78
11.00	-10.09
12.00	-11.12
13.00	-13.61
14.00	-17.61

>  <Balaba_index>
1.26

>  <Harary_index>
313.34

>  <hyper_Wiener_index>
83097

>  <Platt_index>
260

>  <Randic_index>
31.60

>  <Szeged_index>
21700

>  <Wiener_index>
14110

>  <Wiener_polarity>
107

>  <vdwaals_surface_area>
1027.31

>  <Accessible_Surface_Area>
951.01

>  <ASA_positive>
643.12

>  <ASA_negative>
307.88

>  <ASA_hydrophobic>
473.97

>  <ASA_polar>
477.04

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.34
4.00	-0.84
5.00	-0.98
6.00	-1.01
7.00	-1.07
8.00	-1.50
9.00	-2.51
10.00	-3.00
11.00	-3.59
12.00	-5.63
13.00	-7.87
14.00	-9.32

>  <isoelectric_point>
0.36

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.01
2.00	44.05
3.00	44.34
4.00	44.84
5.00	44.98
6.00	45.00
7.00	45.05
8.00	45.40
9.00	46.42
10.00	46.95
11.00	47.23
12.00	48.42
13.00	50.50
14.00	51.72

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	11.99
2.00	11.95
3.00	11.66
4.00	11.16
5.00	11.02
6.00	11.00
7.00	10.95
8.00	10.60
9.00	9.58
10.00	9.05
11.00	8.77
12.00	7.58
13.00	5.50
14.00	4.28

>  <refractivity>
181.62

>  <resonant_structures>
200

>  <number_of_bonds>
103

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
46

>  <aromatic_bonds>
17

>  <chain_bonds>
29

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
98

>  <aliphatic_atoms>
42

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
25

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
33

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
197.81

>  <maximal_proj_radius>
11.02

>  <minimal_proj_area>
104.95

>  <minimal_proj_radius>
7.93

$$$$
PE000259
  Mrv0541 05091617152D          

 40 44  0  0  0  0            999 V2000
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   -0.9647    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -2.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -1.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5371   -2.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8226   -2.4131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1081   -2.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1081   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -0.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660   -1.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    1.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667    2.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0917    2.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466    1.7843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6792    1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1312    1.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    3.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26  9  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 36  6  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  1  0  0  0
 33 39  1  6  0  0  0
 39 40  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000259

>  <SMILES>
OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5.12-13.17-18.21-23.25-29.31-37H.6-7H2/t12-.13+.17-.18+.21+.22-.23-.25?.26?/m1/s1

>  <INCHI_KEY>
InChIKey=TUIJPUWSXVFWSH-FBMRRHFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.495438748932585

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
564.147905604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O14

>  <JCHEM_IUPAC>
8-[(3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.70

>  <JCHEM_LOGP>
-2.1776177343333334

>  <ALOGPS_LOGS>
-1.95

>  <JCHEM_MASS>
564.4921

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.477498185010965

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.763431128555874

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.644730893437341

>  <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

>  <JCHEM_REFRACTIVITY>
133.18799999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.39e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-[(3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <IUPAC_name>
8-[(3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5.7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
564.49

>  <empirical_formula>
C26H28O14

>  <atomic_composition_%w>
C (55.32%) - H (5%) - O (39.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
323.13

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
10

>  <logP>
-2.18

>  <topological_PSA>
247.06

>  <molecular_polarizability>
51.96

>  <molecular_polarizability_avg>
54.50

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@@H]1OC([C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	-2.18
1.00	-2.18
2.00	-2.18
3.00	-2.18
4.00	-2.18
5.00	-2.25
6.00	-2.61
7.00	-3.39
8.00	-4.16
9.00	-5.07
10.00	-6.65
11.00	-8.03
12.00	-8.64
13.00	-9.63
14.00	-12.07

>  <Balaba_index>
1.43

>  <Harary_index>
194.78

>  <hyper_Wiener_index>
20334

>  <Platt_index>
134

>  <Randic_index>
18.99

>  <Szeged_index>
8133

>  <Wiener_index>
4713

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
688.76

>  <Accessible_Surface_Area>
595.28

>  <ASA_positive>
420.84

>  <ASA_negative>
174.45

>  <ASA_hydrophobic>
320.19

>  <ASA_polar>
275.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.02
5.00	-0.15
6.00	-0.64
7.00	-0.99
8.00	-1.33
9.00	-2.29
10.00	-2.90
11.00	-3.06
12.00	-3.53
13.00	-5.10
14.00	-7.05

>  <isoelectric_point>
1.64

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.02
5.00	28.15
6.00	28.64
7.00	28.98
8.00	29.28
9.00	30.24
10.00	30.89
11.00	31.03
12.00	31.37
13.00	32.65
14.00	34.22

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	9.98
5.00	9.85
6.00	9.36
7.00	9.02
8.00	8.72
9.00	7.76
10.00	7.11
11.00	6.97
12.00	6.63
13.00	5.35
14.00	3.78

>  <refractivity>
133.19

>  <resonant_structures>
122

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
68

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
2;2;1;1;1;1;1;0;1;0;1;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
133.48

>  <maximal_proj_radius>
9.29

>  <minimal_proj_area>
65.00

>  <minimal_proj_radius>
5.97

$$$$
PE000260
  Mrv0541 05091617162D          

 54 58  0  0  0  0            999 V2000
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   -4.3386   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4807   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0518   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3772   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1964   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4819   -2.7107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7675   -2.2982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7675   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0530   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6254   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367   -3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7474   -4.1487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2665   -3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9235   -4.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9010   -5.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7487   -5.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4833   -1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0543   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7688   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3399   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9887   -1.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3539   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9805   -3.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4007   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5371   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -4.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -2.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 17  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  1  0  0  0
 25 24  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  1  0  0  0
 29 32  1  0  0  0  0
 37 28  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 45 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 23 48  1  6  0  0  0
 24 49  1  1  0  0  0
 25 50  1  6  0  0  0
 26 51  1  1  0  0  0
 27 52  1  6  0  0  0
 36 53  1  1  0  0  0
 37 54  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000260

>  <SMILES>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(COC(=O)CC(O)=O)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H30O18/c30-9-29(41)10-43-28(26(29)40)47-25-24(39)23(38)19(8-42-21(37)7-20(35)36)46-27(25)44-12-4-15(33)22-16(34)6-17(45-18(22)5-12)11-1-2-13(31)14(32)3-11/h1-6.19.23-28.30-33.38-41H.7-10H2.(H.35.36)/t19-.23-.24+.25-.26+.27-.28+.29-/m1/s1

>  <INCHI_KEY>
InChIKey=LPOQROCPKZWCGK-CQRLEKJLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
62.811876981149005

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
666.143214156

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H30O18

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
0.51

>  <JCHEM_LOGP>
-0.8080894850000007

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
666.5377

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.297305286256526

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730436308878753

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649399879267789

>  <JCHEM_POLAR_SURFACE_AREA>
288.6599999999999

>  <JCHEM_REFRACTIVITY>
149.20500000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
666.54

>  <empirical_formula>
C29H30O18

>  <atomic_composition_%w>
C (52.26%) - H (4.54%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
240.64

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
9

>  <logP>
-0.81

>  <topological_PSA>
288.66

>  <molecular_polarizability>
59.15

>  <molecular_polarizability_avg>
62.83

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)O[C@]([H])(COC(=O)CC(O)=O)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-0.81
1.00	-0.81
2.00	-0.83
3.00	-0.96
4.00	-1.53
5.00	-2.44
6.00	-3.39
7.00	-4.10
8.00	-4.50
9.00	-5.40
10.00	-7.01
11.00	-8.30
12.00	-9.23
13.00	-11.29
14.00	-14.67

>  <Balaba_index>
1.22

>  <Harary_index>
228.17

>  <hyper_Wiener_index>
47077

>  <Platt_index>
194

>  <Randic_index>
24.63

>  <Szeged_index>
12985

>  <Wiener_index>
8466

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
818.16

>  <Accessible_Surface_Area>
825.62

>  <ASA_positive>
539.61

>  <ASA_negative>
286.02

>  <ASA_hydrophobic>
407.91

>  <ASA_polar>
417.71

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.06
8.00	-1.44
9.00	-2.38
10.00	-2.95
11.00	-3.37
12.00	-4.68
13.00	-6.38
14.00	-7.55

>  <isoelectric_point>
0.28

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.04
3.00	34.30
4.00	34.81
5.00	34.98
6.00	35.00
7.00	35.05
8.00	35.40
9.00	36.42
10.00	36.94
11.00	37.20
12.00	38.19
13.00	39.88
14.00	41.21

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	8.96
3.00	8.70
4.00	8.19
5.00	8.02
6.00	8.00
7.00	7.95
8.00	7.60
9.00	6.58
10.00	6.06
11.00	5.80
12.00	4.81
13.00	3.12
14.00	1.79

>  <refractivity>
149.21

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
77

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
160.48

>  <maximal_proj_radius>
10.59

>  <minimal_proj_area>
84.52

>  <minimal_proj_radius>
6.80

$$$$
16211399
  Mrv0541 05091617182D          

 40 44  0  0  1  0            999 V2000
   10.0036    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4714    0.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312    3.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842    2.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0347    2.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034   -2.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6058    2.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7995    2.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7228   -0.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7164    1.2482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.6420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0210    1.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  1  0  0  0
 18  6  1  1  0  0  0
 21  7  1  1  0  0  0
  7 26  1  0  0  0  0
 20  8  1  6  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 29  1  0  0  0  0
 11 33  1  0  0  0  0
 12 30  1  0  0  0  0
 13 32  2  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000261

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35.9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7.18.20-25.27-30.32-35H.8-10H2/t18-.20-.21+.22-.23-.24-.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=NTDLXWMIWOECHG-MFMSCHSJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.45691546762829

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
564.147905604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O14

>  <JCHEM_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3S.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.17

>  <JCHEM_LOGP>
-0.8378780196666665

>  <ALOGPS_LOGS>
-2.57

>  <JCHEM_MASS>
564.4921

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.933105489186675

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.305429962804755

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

>  <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

>  <JCHEM_REFRACTIVITY>
131.7285

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.53e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3S.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3S.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
564.49

>  <empirical_formula>
C26H28O14

>  <atomic_composition_%w>
C (55.32%) - H (5%) - O (39.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
272.54

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-0.84

>  <topological_PSA>
225.06

>  <molecular_polarizability>
52.11

>  <molecular_polarizability_avg>
54.85

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@@H]2O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.84
1.00	-0.84
2.00	-0.84
3.00	-0.84
4.00	-0.84
5.00	-0.84
6.00	-0.84
7.00	-0.86
8.00	-1.03
9.00	-1.89
10.00	-3.50
11.00	-4.79
12.00	-5.55
13.00	-6.98
14.00	-9.68

>  <Balaba_index>
1.22

>  <Harary_index>
184.00

>  <hyper_Wiener_index>
27258

>  <Platt_index>
132

>  <Randic_index>
19.04

>  <Szeged_index>
8658

>  <Wiener_index>
5408

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
708.63

>  <Accessible_Surface_Area>
707.21

>  <ASA_positive>
487.11

>  <ASA_negative>
220.11

>  <ASA_hydrophobic>
402.22

>  <ASA_polar>
304.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.44
9.00	-1.37
10.00	-1.92
11.00	-2.17
12.00	-2.97
13.00	-4.42
14.00	-5.75

>  <isoelectric_point>
2.76

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.05
8.00	28.39
9.00	29.41
10.00	29.93
11.00	30.13
12.00	30.79
13.00	32.05
14.00	33.46

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.95
8.00	7.61
9.00	6.59
10.00	6.07
11.00	5.87
12.00	5.21
13.00	3.95
14.00	2.54

>  <refractivity>
131.73

>  <resonant_structures>
122

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
68

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
147.91

>  <maximal_proj_radius>
9.99

>  <minimal_proj_area>
72.31

>  <minimal_proj_radius>
6.32

$$$$
25245529
  Mrv0541 05091617192D          

 31 34  0  0  1  0            999 V2000
    4.2365   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    2.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -0.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   7  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000262

>  <SMILES>
OC[C@@H]1OC([C@@H](O)[C@H](O)[C@H]1O)C1=C([O-])C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6.14.17-19.21-25.27-29H.7H2/p-1/t14-.17-.18+.19-.21?/m0/s1

>  <INCHI_KEY>
InChIKey=SGEWCQFRYRRZDC-YWSRNACBSA-M

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.984140438938894

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
431.097821828

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C21H19O10

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(3S.4S.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-olate

>  <ALOGPS_LOGP>
0.52

>  <JCHEM_LOGP>
-0.05063177133333341

>  <ALOGPS_LOGS>
-2.49

>  <JCHEM_MASS>
431.3696

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.615173713284527

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.198837125907004

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654134

>  <JCHEM_POLAR_SURFACE_AREA>
179.97

>  <JCHEM_REFRACTIVITY>
116.5825

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.46e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(3S.4S.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-olate

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(3S.4S.5R.6S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-7-olate

>  <mass>
431.37

>  <empirical_formula>
C21H19O10

>  <atomic_composition_%w>
C (58.47%) - H (4.44%) - O (37.09%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
201.56

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
-0.05

>  <topological_PSA>
179.97

>  <molecular_polarizability>
40.50

>  <molecular_polarizability_avg>
40.98

>  <rotatable_bonds>
3

>  <SMILES_format>
OC[C@@H]1OC([C@@H](O)[C@H](O)[C@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1[O-])C1=CC=C(O)C=C1

>  <logD>
0.00	-0.05
1.00	-0.05
2.00	-0.05
3.00	-0.05
4.00	-0.05
5.00	-0.08
6.00	-0.26
7.00	-0.90
8.00	-1.78
9.00	-2.73
10.00	-4.20
11.00	-5.70
12.00	-6.45
13.00	-7.11
14.00	-8.63

>  <Balaba_index>
1.40

>  <Harary_index>
132.50

>  <hyper_Wiener_index>
9414

>  <Platt_index>
102

>  <Randic_index>
14.72

>  <Szeged_index>
4374

>  <Wiener_index>
2446

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
523.57

>  <Accessible_Surface_Area>
531.65

>  <ASA_positive>
353.37

>  <ASA_negative>
178.28

>  <ASA_hydrophobic>
298.70

>  <ASA_polar>
232.95

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.06
6.00	-0.39
7.00	-0.89
8.00	-1.21
9.00	-2.00
10.00	-2.77
11.00	-3.01
12.00	-3.29
13.00	-4.23
14.00	-5.24

>  <isoelectric_point>
1.69

>  <H_bonds_acceptors_multiplicity>
21

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.01
5.00	20.06
6.00	20.39
7.00	20.89
8.00	21.19
9.00	22.00
10.00	22.80
11.00	23.00
12.00	23.22
13.00	23.99
14.00	25.04

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	6.99
5.00	6.94
6.00	6.61
7.00	6.11
8.00	5.81
9.00	5.00
10.00	4.20
11.00	4.00
12.00	3.78
13.00	3.01
14.00	1.96

>  <refractivity>
116.58

>  <resonant_structures>
122

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
105.76

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
63.20

>  <minimal_proj_radius>
6.29

$$$$
5322065
  Mrv0541 05091617202D          

 20 22  0  0  0  0            999 V2000
    5.2223   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000263

>  <SMILES>
OC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7.16-17.19H

>  <INCHI_KEY>
InChIKey=PVFGJHYLIHMCQD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.818484922271757

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.056689133666666

>  <ALOGPS_LOGS>
-3.42

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.70655148844531

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.503192663433625

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.372639914780453

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
72.91390000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.04e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxychromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.10

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.06

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.82

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.06
1.00	2.06
2.00	2.06
3.00	2.06
4.00	2.06
5.00	2.04
6.00	1.94
7.00	1.44
8.00	0.56
9.00	-0.41
10.00	-1.35
11.00	-2.06
12.00	-2.46
13.00	-3.14
14.00	-3.94

>  <Balaba_index>
1.49

>  <Harary_index>
67.76

>  <hyper_Wiener_index>
2550

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
327.08

>  <Accessible_Surface_Area>
425.98

>  <ASA_positive>
268.05

>  <ASA_negative>
157.93

>  <ASA_hydrophobic>
258.68

>  <ASA_polar>
167.30

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.24
7.00	-0.78
8.00	-1.13
9.00	-1.66
10.00	-1.96
11.00	-2.08
12.00	-2.48
13.00	-2.90
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.24
7.00	10.78
8.00	11.13
9.00	11.66
10.00	11.96
11.00	12.06
12.00	12.41
13.00	12.87
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.76
7.00	2.22
8.00	1.87
9.00	1.34
10.00	1.04
11.00	0.94
12.00	0.59
13.00	0.13
14.00	0.01

>  <refractivity>
72.91

>  <resonant_structures>
178

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.20

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
35.61

>  <minimal_proj_radius>
4.15

$$$$
5282073
  Mrv0541 05091617202D          

 19 21  0  0  0  0            999 V2000
    5.6654   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000264

>  <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8.16-17H

>  <INCHI_KEY>
InChIKey=LCAWNFIFMLXZPQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.877326198592243

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
254.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O4

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.34

>  <JCHEM_LOGP>
2.360254455333333

>  <ALOGPS_LOGS>
-3.49

>  <JCHEM_MASS>
254.2375

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.727638311693386

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.503358653828508

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.371463367361416

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
70.93300000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
8.29e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4&#x27;.7-dihydroxyflavone

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
254.24

>  <empirical_formula>
C15H10O4

>  <atomic_composition_%w>
C (70.86%) - H (3.96%) - O (25.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
63.75

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.36

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.48

>  <molecular_polarizability_avg>
25.88

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=CC(=O)C2=CC=C(O)C=C2O1

>  <logD>
0.00	2.36
1.00	2.36
2.00	2.36
3.00	2.36
4.00	2.36
5.00	2.35
6.00	2.24
7.00	1.75
8.00	0.86
9.00	-0.09
10.00	-1.03
11.00	-1.74
12.00	-1.97
13.00	-2.01
14.00	-2.01

>  <Balaba_index>
1.54

>  <Harary_index>
62.63

>  <hyper_Wiener_index>
2187

>  <Platt_index>
60

>  <Randic_index>
9.13

>  <Szeged_index>
1328

>  <Wiener_index>
694

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
316.24

>  <Accessible_Surface_Area>
420.00

>  <ASA_positive>
255.11

>  <ASA_negative>
164.89

>  <ASA_hydrophobic>
289.05

>  <ASA_polar>
130.96

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.24
7.00	-0.78
8.00	-1.13
9.00	-1.65
10.00	-1.95
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.03
6.00	8.24
7.00	8.78
8.00	9.13
9.00	9.65
10.00	9.95
11.00	9.99
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.76
7.00	1.22
8.00	0.87
9.00	0.35
10.00	0.05
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
70.93

>  <resonant_structures>
65

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
17

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
29

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.34

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
34.38

>  <minimal_proj_radius>
4.38

$$$$
5281618
  Mrv0541 05091617212D          

 21 23  0  0  0  0            999 V2000
    5.2223   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000265

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=OUMMPAFEQHTYIZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.88502052510471

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.37

>  <JCHEM_LOGP>
2.202583189666666

>  <ALOGPS_LOGS>
-3.72

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.201340904712872

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.505062140723202

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.771655119663237

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
77.39620000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.38e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
geraldone

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
78.78

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.20

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.89

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=CC=C(O)C=C2O1

>  <logD>
0.00	2.20
1.00	2.20
2.00	2.20
3.00	2.20
4.00	2.20
5.00	2.19
6.00	2.09
7.00	1.59
8.00	0.75
9.00	-0.00
10.00	-0.78
11.00	-1.60
12.00	-2.03
13.00	-2.11
14.00	-2.12

>  <Balaba_index>
1.42

>  <Harary_index>
72.49

>  <hyper_Wiener_index>
3032

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1688

>  <Wiener_index>
912

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
364.08

>  <Accessible_Surface_Area>
478.87

>  <ASA_positive>
329.56

>  <ASA_negative>
149.31

>  <ASA_hydrophobic>
339.26

>  <ASA_polar>
139.61

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.24
7.00	-0.76
8.00	-1.03
9.00	-1.38
10.00	-1.86
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.81

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.24
7.00	10.76
8.00	11.03
9.00	11.38
10.00	11.86
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.76
7.00	1.24
8.00	0.97
9.00	0.62
10.00	0.14
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.40

>  <resonant_structures>
178

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.20

>  <maximal_proj_radius>
7.40

>  <minimal_proj_area>
37.51

>  <minimal_proj_radius>
4.71

$$$$
5281605
  Mrv0541 05091617222D          

 20 22  0  0  0  0            999 V2000
    4.9740    0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633    0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000266

>  <SMILES>
OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7.17-19H

>  <INCHI_KEY>
InChIKey=FXNFHKRTJBSTCS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.67334275536404

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
5.6.7-trihydroxy-2-phenyl-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.19

>  <JCHEM_LOGP>
2.706689133666666

>  <ALOGPS_LOGS>
-3.25

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.488008770163827

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.808169134050075

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.367543136079666

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
72.91390000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
baicalein

>  <IUPAC_name>
5.6.7-trihydroxy-2-phenyl-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.96

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.71

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.67

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

>  <logD>
0.00	2.71
1.00	2.71
2.00	2.71
3.00	2.71
4.00	2.71
5.00	2.70
6.00	2.64
7.00	2.30
8.00	1.53
9.00	0.74
10.00	0.02
11.00	-0.81
12.00	-1.35
13.00	-1.64
14.00	-2.28

>  <Balaba_index>
1.54

>  <Harary_index>
68.67

>  <hyper_Wiener_index>
2383

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1470

>  <Wiener_index>
767

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
325.70

>  <Accessible_Surface_Area>
419.44

>  <ASA_positive>
252.56

>  <ASA_negative>
166.88

>  <ASA_hydrophobic>
268.28

>  <ASA_polar>
151.16

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.13
7.00	-0.61
8.00	-0.97
9.00	-1.20
10.00	-1.72
11.00	-1.97
12.00	-2.05
13.00	-2.38
14.00	-2.86

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.13
7.00	10.61
8.00	10.97
9.00	11.24
10.00	11.77
11.00	11.98
12.00	12.05
13.00	12.37
14.00	12.86

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.87
7.00	2.39
8.00	2.03
9.00	1.76
10.00	1.23
11.00	1.02
12.00	0.95
13.00	0.63
14.00	0.14

>  <refractivity>
72.91

>  <resonant_structures>
177

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.79

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
33.77

>  <minimal_proj_radius>
4.24

$$$$
162350
  Mrv0541 05091617242D          

 32 35  0  0  1  0            999 V2000
    4.2364    0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223   -1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4309    2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.5362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2922    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0083    0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891    2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7212    1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000267

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6.14.17.19-23.25-29H.7H2/t14-.17-.19+.20-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=MYXNWGACZJSMBT-VJXVFPJBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.65408614700942

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
432.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O10

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.37

>  <JCHEM_LOGP>
-0.05063177133333341

>  <ALOGPS_LOGS>
-2.40

>  <JCHEM_MASS>
432.3775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.502179200106635

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.196706883430151

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943843

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
106.0322

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.73e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isovitexin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
432.38

>  <empirical_formula>
C21H20O10

>  <atomic_composition_%w>
C (58.33%) - H (4.66%) - O (37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
198.09

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
-0.05

>  <topological_PSA>
177.14

>  <molecular_polarizability>
40.77

>  <molecular_polarizability_avg>
42.65

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	-0.05
1.00	-0.05
2.00	-0.05
3.00	-0.05
4.00	-0.05
5.00	-0.08
6.00	-0.26
7.00	-0.91
8.00	-1.81
9.00	-2.89
10.00	-4.50
11.00	-5.90
12.00	-6.47
13.00	-7.08
14.00	-8.58

>  <Balaba_index>
1.31

>  <Harary_index>
130.36

>  <hyper_Wiener_index>
11222

>  <Platt_index>
108

>  <Randic_index>
15.08

>  <Szeged_index>
4792

>  <Wiener_index>
2622

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
526.66

>  <Accessible_Surface_Area>
546.78

>  <ASA_positive>
363.06

>  <ASA_negative>
183.72

>  <ASA_hydrophobic>
307.59

>  <ASA_polar>
239.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.06
6.00	-0.39
7.00	-0.90
8.00	-1.30
9.00	-2.24
10.00	-2.88
11.00	-3.02
12.00	-3.28
13.00	-4.22
14.00	-5.23

>  <isoelectric_point>
1.69

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.01
5.00	20.06
6.00	20.39
7.00	20.89
8.00	21.26
9.00	22.21
10.00	22.88
11.00	23.01
12.00	23.22
13.00	23.98
14.00	25.03

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	6.99
5.00	6.94
6.00	6.61
7.00	6.11
8.00	5.74
9.00	4.79
10.00	4.12
11.00	3.99
12.00	3.78
13.00	3.02
14.00	1.97

>  <refractivity>
106.03

>  <resonant_structures>
122

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;1;1;1;1;1;1;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.84

>  <maximal_proj_radius>
9.53

>  <minimal_proj_area>
52.24

>  <minimal_proj_radius>
5.05

$$$$
5281628
  Mrv0541 05091617252D          

 22 24  0  0  0  0            999 V2000
    5.2453    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000268

>  <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7.17.19-20H.1H3

>  <INCHI_KEY>
InChIKey=IHFBPDAQLQOCBX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.806924644244393

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.09

>  <JCHEM_LOGP>
2.5490178679999995

>  <ALOGPS_LOGS>
-3.58

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.703131488132966

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.143391107049177

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.317512173743311

>  <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

>  <JCHEM_REFRACTIVITY>
79.37710000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.91e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hispidulin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.62

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.55

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.81

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	2.55
1.00	2.55
2.00	2.55
3.00	2.55
4.00	2.55
5.00	2.55
6.00	2.52
7.00	2.31
8.00	1.59
9.00	0.38
10.00	-1.12
11.00	-2.63
12.00	-3.53
13.00	-3.77
14.00	-3.81

>  <Balaba_index>
1.67

>  <Harary_index>
78.33

>  <hyper_Wiener_index>
3511

>  <Platt_index>
70

>  <Randic_index>
10.51

>  <Szeged_index>
1917

>  <Wiener_index>
1025

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
373.93

>  <Accessible_Surface_Area>
475.96

>  <ASA_positive>
317.18

>  <ASA_negative>
158.78

>  <ASA_hydrophobic>
313.08

>  <ASA_polar>
162.89

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.44
8.00	-1.06
9.00	-1.76
10.00	-2.49
11.00	-2.92
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.47

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.01
6.00	12.07
7.00	12.43
8.00	13.05
9.00	13.77
10.00	14.55
11.00	14.93
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.93
7.00	2.57
8.00	1.95
9.00	1.23
10.00	0.45
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
79.38

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
86.73

>  <maximal_proj_radius>
8.07

>  <minimal_proj_area>
37.74

>  <minimal_proj_radius>
4.40

$$$$
188323
  Mrv0541 05091617252D          

 23 25  0  0  0  0            999 V2000
    5.2453    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000269

>  <SMILES>
COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8.18.20H.1-2H3

>  <INCHI_KEY>
InChIKey=ZIIAJIWLQUVGHB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.90625100237171

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
314.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O6

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.21

>  <JCHEM_LOGP>
2.6949119239999995

>  <ALOGPS_LOGS>
-3.88

>  <JCHEM_MASS>
314.2895

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.279708769909144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.582236285625799

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.368719547142114

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
83.8594

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.18e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cirsimaritin

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <mass>
314.29

>  <empirical_formula>
C17H14O6

>  <atomic_composition_%w>
C (64.97%) - H (4.49%) - O (30.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.58

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.69

>  <topological_PSA>
85.22

>  <molecular_polarizability>
31.55

>  <molecular_polarizability_avg>
31.91

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(OC)C(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	2.69
1.00	2.69
2.00	2.69
3.00	2.69
4.00	2.69
5.00	2.69
6.00	2.69
7.00	2.68
8.00	2.59
9.00	2.00
10.00	0.55
11.00	-0.90
12.00	-1.47
13.00	-1.56
14.00	-1.57

>  <Balaba_index>
1.62

>  <Harary_index>
83.47

>  <hyper_Wiener_index>
4026

>  <Platt_index>
72

>  <Randic_index>
11.05

>  <Szeged_index>
2128

>  <Wiener_index>
1154

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
410.72

>  <Accessible_Surface_Area>
532.70

>  <ASA_positive>
378.97

>  <ASA_negative>
153.73

>  <ASA_hydrophobic>
392.09

>  <ASA_polar>
140.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.28
9.00	-1.15
10.00	-1.84
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.17

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.03
8.00	12.23
9.00	13.07
10.00	13.83
11.00	13.98
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.97
8.00	1.77
9.00	0.93
10.00	0.17
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
83.86

>  <resonant_structures>
200

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
37

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
93.70

>  <maximal_proj_radius>
8.15

>  <minimal_proj_area>
42.33

>  <minimal_proj_radius>
4.55

$$$$
PE000270
  Mrv0541 05091617262D          

 32 35  0  0  0  0            999 V2000
   -4.6441   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000270

>  <SMILES>
OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6.16.18-25.27-29H.7H2

>  <INCHI_KEY>
InChIKey=UHNXUSWGOJMEFO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.18414700174212

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.56

>  <JCHEM_LOGP>
0.1350557186666665

>  <ALOGPS_LOGS>
-2.64

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.055655794335241

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.637075621406041

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
107.03919999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
194.73

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.14

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.51

>  <molecular_polarizability_avg>
43.18

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=C(O)C=C(C=C2)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O

>  <logD>
0.00	0.14
1.00	0.14
2.00	0.14
3.00	0.13
4.00	0.13
5.00	0.13
6.00	0.05
7.00	-0.38
8.00	-1.22
9.00	-2.12
10.00	-3.42
11.00	-5.09
12.00	-6.25
13.00	-7.28
14.00	-9.02

>  <Balaba_index>
1.33

>  <Harary_index>
131.80

>  <hyper_Wiener_index>
15004

>  <Platt_index>
104

>  <Randic_index>
15.19

>  <Szeged_index>
5407

>  <Wiener_index>
3129

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
543.42

>  <Accessible_Surface_Area>
573.81

>  <ASA_positive>
403.01

>  <ASA_negative>
170.80

>  <ASA_hydrophobic>
301.58

>  <ASA_polar>
272.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.71
8.00	-1.05
9.00	-1.60
10.00	-2.55
11.00	-3.01
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
1.91

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.02
6.00	22.19
7.00	22.71
8.00	23.04
9.00	23.61
10.00	24.63
11.00	25.02
12.00	25.42
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.98
6.00	6.81
7.00	6.29
8.00	5.96
9.00	5.39
10.00	4.37
11.00	3.98
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
107.04

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;2;1;1;1;1;1;1;0;1;2;1;0;0;1;1;1;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.83

>  <maximal_proj_radius>
9.18

>  <minimal_proj_area>
53.46

>  <minimal_proj_radius>
5.16

$$$$
PE000271
  Mrv0541 05091612462D          

 27 29  0  0  0  0            999 V2000
   -3.9299   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000271

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8.21-22H.1-4H3

>  <INCHI_KEY>
InChIKey=AREVFHPDZQHBHI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.68737409420012

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
374.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H18O8

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-5.6-dihydroxy-7.8-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.63

>  <JCHEM_LOGP>
2.3795693926666672

>  <ALOGPS_LOGS>
-3.89

>  <JCHEM_MASS>
374.3414

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.634065243886393

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.237117892356515

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.302905520340471

>  <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

>  <JCHEM_REFRACTIVITY>
96.7858

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.80e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pebrellin

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-5.6-dihydroxy-7.8-dimethoxy-4H-chromen-4-one

>  <mass>
374.34

>  <empirical_formula>
C19H18O8

>  <atomic_composition_%w>
C (60.96%) - H (4.85%) - O (34.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
146.67

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
2

>  <logP>
2.38

>  <topological_PSA>
103.68

>  <molecular_polarizability>
36.65

>  <molecular_polarizability_avg>
37.69

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1

>  <logD>
0.00	2.38
1.00	2.38
2.00	2.38
3.00	2.38
4.00	2.38
5.00	2.38
6.00	2.38
7.00	2.38
8.00	2.36
9.00	2.18
10.00	1.57
11.00	0.77
12.00	0.28
13.00	-0.22
14.00	-1.03

>  <Balaba_index>
1.70

>  <Harary_index>
106.25

>  <hyper_Wiener_index>
6530

>  <Platt_index>
84

>  <Randic_index>
12.96

>  <Szeged_index>
3100

>  <Wiener_index>
1750

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
506.12

>  <Accessible_Surface_Area>
638.98

>  <ASA_positive>
489.74

>  <ASA_negative>
149.24

>  <ASA_hydrophobic>
481.50

>  <ASA_polar>
157.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.37
10.00	-0.86
11.00	-1.01
12.00	-1.22
13.00	-1.74
14.00	-1.97

>  <isoelectric_point>
2.54

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.05
9.00	16.37
10.00	16.86
11.00	17.01
12.00	17.19
13.00	17.70
14.00	17.96

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.63
10.00	1.14
11.00	0.99
12.00	0.81
13.00	0.30
14.00	0.04

>  <refractivity>
96.79

>  <resonant_structures>
200

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
45

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;2;2;1;0;0;0;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
104.55

>  <maximal_proj_radius>
8.10

>  <minimal_proj_area>
46.56

>  <minimal_proj_radius>
5.14

$$$$
PE000272
  Mrv0541 05091612472D          

 25 27  0  0  0  0            999 V2000
    1.0718   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000272

>  <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(O)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)15(21)17(23-2)18(24-3)16(13)25-12/h4-8.20-21H.1-3H3

>  <INCHI_KEY>
InChIKey=VPLTZBCCUJNRIE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.705534232855456

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
344.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O7

>  <JCHEM_IUPAC>
5.6-dihydroxy-7.8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.93

>  <JCHEM_LOGP>
2.5372406583333333

>  <ALOGPS_LOGS>
-3.89

>  <JCHEM_MASS>
344.3154

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.634312831013663

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.237179304628144

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.405427260585694

>  <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

>  <JCHEM_REFRACTIVITY>
90.3226

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.44e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.6-dihydroxy-7.8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

>  <IUPAC_name>
5.6-dihydroxy-7.8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
344.32

>  <empirical_formula>
C18H16O7

>  <atomic_composition_%w>
C (62.79%) - H (4.68%) - O (32.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
130.81

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.54

>  <topological_PSA>
94.45

>  <molecular_polarizability>
34.10

>  <molecular_polarizability_avg>
34.71

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(OC)C(OC)=C2O1

>  <logD>
0.00	2.54
1.00	2.54
2.00	2.54
3.00	2.54
4.00	2.54
5.00	2.54
6.00	2.54
7.00	2.53
8.00	2.51
9.00	2.34
10.00	1.72
11.00	0.92
12.00	0.44
13.00	-0.06
14.00	-0.87

>  <Balaba_index>
1.55

>  <Harary_index>
94.89

>  <hyper_Wiener_index>
5137

>  <Platt_index>
78

>  <Randic_index>
12.01

>  <Szeged_index>
2570

>  <Wiener_index>
1426

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
458.13

>  <Accessible_Surface_Area>
589.50

>  <ASA_positive>
435.21

>  <ASA_negative>
154.29

>  <ASA_hydrophobic>
442.21

>  <ASA_polar>
147.30

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.37
10.00	-0.86
11.00	-1.01
12.00	-1.22
13.00	-1.74
14.00	-1.97

>  <isoelectric_point>
2.47

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.01
8.00	14.05
9.00	14.37
10.00	14.86
11.00	15.01
12.00	15.19
13.00	15.70
14.00	15.96

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.63
10.00	1.14
11.00	0.99
12.00	0.81
13.00	0.30
14.00	0.04

>  <refractivity>
90.32

>  <resonant_structures>
200

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;2;2;1;0;0;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.52

>  <maximal_proj_radius>
8.09

>  <minimal_proj_area>
47.15

>  <minimal_proj_radius>
5.13

$$$$
96539
  Mrv0541 05091612482D          

 26 28  0  0  0  0            999 V2000
    5.2453    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000273

>  <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9.21H.1-4H3

>  <INCHI_KEY>
InChIKey=LXEVSYZNYDZSOB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.703177682817326

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
358.10525293

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H18O7

>  <JCHEM_IUPAC>
5-hydroxy-6.7.8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.6831347143333333

>  <ALOGPS_LOGS>
-4.19

>  <JCHEM_MASS>
358.342

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
16.0474894640964

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.664398426543492

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.291547760164282

>  <JCHEM_POLAR_SURFACE_AREA>
83.45

>  <JCHEM_REFRACTIVITY>
94.8049

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.30e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
gardenin B

>  <IUPAC_name>
5-hydroxy-6.7.8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
358.34

>  <empirical_formula>
C19H18O7

>  <atomic_composition_%w>
C (63.68%) - H (5.06%) - O (31.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
139.52

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
2.68

>  <topological_PSA>
83.45

>  <molecular_polarizability>
36.00

>  <molecular_polarizability_avg>
36.70

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

>  <logD>
0.00	2.68
1.00	2.68
2.00	2.68
3.00	2.68
4.00	2.68
5.00	2.68
6.00	2.68
7.00	2.68
8.00	2.67
9.00	2.60
10.00	2.19
11.00	1.40
12.00	0.79
13.00	0.62
14.00	0.59

>  <Balaba_index>
1.76

>  <Harary_index>
100.46

>  <hyper_Wiener_index>
5836

>  <Platt_index>
80

>  <Randic_index>
12.55

>  <Szeged_index>
2835

>  <Wiener_index>
1584

>  <Wiener_polarity>
49

>  <vdwaals_surface_area>
494.86

>  <Accessible_Surface_Area>
637.42

>  <ASA_positive>
490.26

>  <ASA_negative>
147.16

>  <ASA_hydrophobic>
518.12

>  <ASA_polar>
119.30

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.68
11.00	-0.96
12.00	-1.00
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
2.91

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.02
9.00	14.18
10.00	14.68
11.00	14.96
12.00	15.00
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.82
10.00	0.32
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
94.80

>  <resonant_structures>
200

>  <number_of_bonds>
46

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
44

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
102.79

>  <maximal_proj_radius>
8.72

>  <minimal_proj_area>
46.08

>  <minimal_proj_radius>
5.15

$$$$
5317284
  Mrv0541 05091612492D          

 23 25  0  0  0  0            999 V2000
    5.2453    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000274

>  <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6.17-18.20-21H.1H3

>  <INCHI_KEY>
InChIKey=FHHSEFRSDKWJKJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.754780053997308

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
316.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.75

>  <JCHEM_LOGP>
2.2454525463333335

>  <ALOGPS_LOGS>
-3.43

>  <JCHEM_MASS>
316.2623

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.684140974924892

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.142793540896201

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.317512635796988

>  <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

>  <JCHEM_REFRACTIVITY>
81.358

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.17e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
nepetin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <mass>
316.26

>  <empirical_formula>
C16H12O7

>  <atomic_composition_%w>
C (60.76%) - H (3.82%) - O (35.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.06

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.25

>  <topological_PSA>
116.45

>  <molecular_polarizability>
30.30

>  <molecular_polarizability_avg>
30.75

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.25
1.00	2.25
2.00	2.25
3.00	2.25
4.00	2.25
5.00	2.24
6.00	2.22
7.00	2.01
8.00	1.28
9.00	0.06
10.00	-1.44
11.00	-2.94
12.00	-4.02
13.00	-4.91
14.00	-5.74

>  <Balaba_index>
1.62

>  <Harary_index>
83.76

>  <hyper_Wiener_index>
4040

>  <Platt_index>
74

>  <Randic_index>
10.92

>  <Szeged_index>
2140

>  <Wiener_index>
1154

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
384.66

>  <Accessible_Surface_Area>
481.60

>  <ASA_positive>
320.88

>  <ASA_negative>
160.72

>  <ASA_hydrophobic>
282.64

>  <ASA_polar>
198.96

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.44
8.00	-1.06
9.00	-1.77
10.00	-2.51
11.00	-3.00
12.00	-3.47
13.00	-3.90
14.00	-3.99

>  <isoelectric_point>
1.47

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.01
6.00	14.07
7.00	14.43
8.00	15.05
9.00	15.78
10.00	16.55
11.00	17.00
12.00	17.40
13.00	17.87
14.00	17.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.99
6.00	3.93
7.00	3.57
8.00	2.95
9.00	2.22
10.00	1.45
11.00	1.00
12.00	0.60
13.00	0.13
14.00	0.01

>  <refractivity>
81.36

>  <resonant_structures>
200

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
90.29

>  <maximal_proj_radius>
8.15

>  <minimal_proj_area>
38.61

>  <minimal_proj_radius>
4.17

$$$$
5379096
  Mrv0541 05091612502D          

 24 26  0  0  0  0            999 V2000
    5.2453    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000275

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7.18.20-21H.1-2H3

>  <INCHI_KEY>
InChIKey=GLAAQZFBFGEBPS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.85994956093803

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
330.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O7

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
2.391346602333333

>  <ALOGPS_LOGS>
-3.72

>  <JCHEM_MASS>
330.2889

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.11235313365291

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.151013050087728

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.3175126366943894

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
85.84030000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
6.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
jaceosidin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
330.29

>  <empirical_formula>
C17H14O7

>  <atomic_composition_%w>
C (61.82%) - H (4.27%) - O (33.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
110.69

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.39

>  <topological_PSA>
105.45

>  <molecular_polarizability>
32.20

>  <molecular_polarizability_avg>
32.86

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	2.39
1.00	2.39
2.00	2.39
3.00	2.39
4.00	2.39
5.00	2.39
6.00	2.36
7.00	2.16
8.00	1.48
9.00	0.46
10.00	-0.87
11.00	-2.49
12.00	-3.58
13.00	-3.88
14.00	-3.91

>  <Balaba_index>
1.55

>  <Harary_index>
88.77

>  <hyper_Wiener_index>
4721

>  <Platt_index>
76

>  <Randic_index>
11.46

>  <Szeged_index>
2386

>  <Wiener_index>
1306

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
421.71

>  <Accessible_Surface_Area>
536.59

>  <ASA_positive>
392.72

>  <ASA_negative>
143.88

>  <ASA_hydrophobic>
364.78

>  <ASA_polar>
171.81

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.42
8.00	-0.96
9.00	-1.52
10.00	-2.42
11.00	-2.91
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.53

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.01
6.00	14.07
7.00	14.42
8.00	14.95
9.00	15.50
10.00	16.46
11.00	16.92
12.00	16.99
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.93
7.00	2.58
8.00	2.05
9.00	1.50
10.00	0.54
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
85.84

>  <resonant_structures>
200

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.85

>  <maximal_proj_radius>
8.33

>  <minimal_proj_area>
40.65

>  <minimal_proj_radius>
4.41

$$$$
162464
  Mrv0541 05091612512D          

 25 27  0  0  0  0            999 V2000
    5.2453    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000276

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8.19.21H.1-3H3

>  <INCHI_KEY>
InChIKey=VKOSQMWSWLZQPA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.93666280320205

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
344.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O7

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.93

>  <JCHEM_LOGP>
2.5372406583333333

>  <ALOGPS_LOGS>
-3.86

>  <JCHEM_MASS>
344.3154

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.471368644422

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.866247934618931

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.368720010472823

>  <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

>  <JCHEM_REFRACTIVITY>
90.3226

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.75e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cirsilineol

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <mass>
344.32

>  <empirical_formula>
C18H16O7

>  <atomic_composition_%w>
C (62.79%) - H (4.68%) - O (32.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.58

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.54

>  <topological_PSA>
94.45

>  <molecular_polarizability>
34.10

>  <molecular_polarizability_avg>
34.94

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

>  <logD>
0.00	2.54
1.00	2.54
2.00	2.54
3.00	2.54
4.00	2.54
5.00	2.54
6.00	2.54
7.00	2.53
8.00	2.48
9.00	2.09
10.00	0.80
11.00	-0.76
12.00	-1.52
13.00	-1.66
14.00	-1.67

>  <Balaba_index>
1.51

>  <Harary_index>
94.10

>  <hyper_Wiener_index>
5357

>  <Platt_index>
78

>  <Randic_index>
11.99

>  <Szeged_index>
2630

>  <Wiener_index>
1456

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
458.53

>  <Accessible_Surface_Area>
592.32

>  <ASA_positive>
453.97

>  <ASA_negative>
138.35

>  <ASA_hydrophobic>
442.88

>  <ASA_polar>
149.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.18
9.00	-0.96
10.00	-1.79
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.37

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.01
8.00	14.13
9.00	14.81
10.00	15.74
11.00	15.97
12.00	16.00
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.87
9.00	1.19
10.00	0.26
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
90.32

>  <resonant_structures>
200

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
100.65

>  <maximal_proj_radius>
8.15

>  <minimal_proj_area>
41.58

>  <minimal_proj_radius>
4.48

$$$$
97214
  Mrv0541 05091612522D          

 25 27  0  0  0  0            999 V2000
    5.2453    0.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508   -0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000277

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8.19.21H.1-3H3

>  <INCHI_KEY>
InChIKey=KLAOKWJLUQKWIF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.00413770920957

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
344.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O7

>  <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.95

>  <JCHEM_LOGP>
2.5372406583333333

>  <ALOGPS_LOGS>
-3.89

>  <JCHEM_MASS>
344.3154

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.690435656595401

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.994498455966403

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.368720010157831

>  <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

>  <JCHEM_REFRACTIVITY>
90.3226

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.47e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eupatorin

>  <IUPAC_name>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6.7-dimethoxy-4H-chromen-4-one

>  <mass>
344.32

>  <empirical_formula>
C18H16O7

>  <atomic_composition_%w>
C (62.79%) - H (4.68%) - O (32.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.11

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.54

>  <topological_PSA>
94.45

>  <molecular_polarizability>
34.10

>  <molecular_polarizability_avg>
35.00

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1

>  <logD>
0.00	2.54
1.00	2.54
2.00	2.54
3.00	2.54
4.00	2.54
5.00	2.54
6.00	2.54
7.00	2.53
8.00	2.49
9.00	2.19
10.00	1.07
11.00	-0.50
12.00	-1.43
13.00	-1.64
14.00	-1.67

>  <Balaba_index>
1.49

>  <Harary_index>
93.87

>  <hyper_Wiener_index>
5510

>  <Platt_index>
78

>  <Randic_index>
11.99

>  <Szeged_index>
2662

>  <Wiener_index>
1472

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
458.33

>  <Accessible_Surface_Area>
592.94

>  <ASA_positive>
448.54

>  <ASA_negative>
144.40

>  <ASA_hydrophobic>
444.00

>  <ASA_polar>
148.94

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.72
10.00	-1.65
11.00	-1.96
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.46

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.01
8.00	14.10
9.00	14.64
10.00	15.62
11.00	15.95
12.00	16.00
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.90
9.00	1.36
10.00	0.38
11.00	0.05
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
90.32

>  <resonant_structures>
200

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
100.60

>  <maximal_proj_radius>
8.89

>  <minimal_proj_area>
43.77

>  <minimal_proj_radius>
4.85

$$$$
5281642
  Mrv0541 05091612532D          

 22 24  0  0  0  0            999 V2000
    4.9739    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -2.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    0.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000278

>  <SMILES>
OC1=CC2=C(C(O)=C1O)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5.16-17.19-21H

>  <INCHI_KEY>
InChIKey=VYAKIUWQLHRZGK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.67781701527889

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
302.042652674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.6.7-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.36

>  <JCHEM_LOGP>
2.099558490333333

>  <ALOGPS_LOGS>
-3.20

>  <JCHEM_MASS>
302.2357

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.642857856496493

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.802642642183698

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.367697866974028

>  <JCHEM_POLAR_SURFACE_AREA>
127.45

>  <JCHEM_REFRACTIVITY>
76.87570000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.90e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-hydroxyluteolin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.6.7-trihydroxy-4H-chromen-4-one

>  <mass>
302.24

>  <empirical_formula>
C15H10O7

>  <atomic_composition_%w>
C (59.61%) - H (3.33%) - O (37.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
100.33

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.10

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.41

>  <molecular_polarizability_avg>
28.67

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C=C2O1

>  <logD>
0.00	2.10
1.00	2.10
2.00	2.10
3.00	2.10
4.00	2.10
5.00	2.09
6.00	2.04
7.00	1.69
8.00	0.84
9.00	-0.34
10.00	-1.85
11.00	-3.37
12.00	-4.31
13.00	-5.28
14.00	-6.72

>  <Balaba_index>
1.68

>  <Harary_index>
78.74

>  <hyper_Wiener_index>
3417

>  <Platt_index>
72

>  <Randic_index>
10.38

>  <Szeged_index>
1902

>  <Wiener_index>
1014

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
347.76

>  <Accessible_Surface_Area>
433.43

>  <ASA_positive>
263.16

>  <ASA_negative>
170.27

>  <ASA_hydrophobic>
202.00

>  <ASA_polar>
231.43

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.64
8.00	-1.15
9.00	-1.89
10.00	-2.69
11.00	-3.06
12.00	-3.55
13.00	-4.29
14.00	-4.85

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.02
6.00	14.14
7.00	14.63
8.00	15.14
9.00	15.90
10.00	16.72
11.00	17.04
12.00	17.46
13.00	18.25
14.00	18.84

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.98
6.00	4.86
7.00	4.37
8.00	3.86
9.00	3.10
10.00	2.28
11.00	1.96
12.00	1.54
13.00	0.75
14.00	0.16

>  <refractivity>
76.88

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
84.65

>  <maximal_proj_radius>
7.44

>  <minimal_proj_area>
36.37

>  <minimal_proj_radius>
4.15

$$$$
PE000279
  Mrv0541 05091612552D          

 32 35  0  0  0  0            999 V2000
   -0.1780    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911    0.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925   -2.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6764   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -1.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000279

>  <SMILES>
CC1OC(OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-16(25)19(28)20(29)21(30-7)32-14-6-13-15(18(27)17(14)26)11(24)5-12(31-13)8-2-3-9(22)10(23)4-8/h2-7.16.19-23.25-29H.1H3

>  <INCHI_KEY>
InChIKey=WBSLGYBCKVSSQR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.19327161244926

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.6-dihydroxy-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.32

>  <JCHEM_LOGP>
0.8784003636666672

>  <ALOGPS_LOGS>
-2.50

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.007900115027704

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.405647973406479

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003789495576

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
107.47640000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.41e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.6-dihydroxy-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.6-dihydroxy-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
196.67

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.88

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.50

>  <molecular_polarizability_avg>
43.19

>  <rotatable_bonds>
3

>  <SMILES_format>
CC1OC(OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	0.88
1.00	0.88
2.00	0.88
3.00	0.88
4.00	0.88
5.00	0.88
6.00	0.88
7.00	0.86
8.00	0.72
9.00	-0.05
10.00	-1.63
11.00	-2.97
12.00	-3.85
13.00	-5.86
14.00	-9.09

>  <Balaba_index>
1.44

>  <Harary_index>
134.49

>  <hyper_Wiener_index>
12850

>  <Platt_index>
106

>  <Randic_index>
15.08

>  <Szeged_index>
5120

>  <Wiener_index>
2925

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
544.58

>  <Accessible_Surface_Area>
579.96

>  <ASA_positive>
372.50

>  <ASA_negative>
207.46

>  <ASA_hydrophobic>
309.47

>  <ASA_polar>
270.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.45
9.00	-1.46
10.00	-1.96
11.00	-2.28
12.00	-3.43
13.00	-5.02
14.00	-6.02

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.04
8.00	22.33
9.00	23.33
10.00	23.92
11.00	24.15
12.00	25.07
13.00	26.88
14.00	27.95

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	6.96
8.00	6.67
9.00	5.67
10.00	5.08
11.00	4.85
12.00	3.93
13.00	2.12
14.00	1.05

>  <refractivity>
107.48

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;0;0;1;2;2;1;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
116.14

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
58.06

>  <minimal_proj_radius>
6.04

$$$$
5281697
  Mrv0541 05091612562D          

 21 23  0  0  0  0            999 V2000
    4.9739    0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729    1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000280

>  <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(O)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6.16.18-20H

>  <INCHI_KEY>
InChIKey=JVXZRQGOGOXCEC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.73097372184985

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
5.6.7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.74

>  <JCHEM_LOGP>
2.4031238119999996

>  <ALOGPS_LOGS>
-3.26

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.660623774285009

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.802936097196127

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.366519017389462

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
74.89480000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.56e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
scutellarein

>  <IUPAC_name>
5.6.7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.89

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.40

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.73

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(O)=C(O)C=C2O1

>  <logD>
0.00	2.40
1.00	2.40
2.00	2.40
3.00	2.40
4.00	2.40
5.00	2.40
6.00	2.34
7.00	1.99
8.00	1.15
9.00	-0.02
10.00	-1.53
11.00	-3.06
12.00	-3.82
13.00	-4.15
14.00	-4.79

>  <Balaba_index>
1.45

>  <Harary_index>
73.40

>  <hyper_Wiener_index>
2954

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1698

>  <Wiener_index>
896

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
336.96

>  <Accessible_Surface_Area>
427.69

>  <ASA_positive>
259.39

>  <ASA_negative>
168.30

>  <ASA_hydrophobic>
232.49

>  <ASA_polar>
195.20

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.64
8.00	-1.14
9.00	-1.88
10.00	-2.68
11.00	-2.96
12.00	-3.05
13.00	-3.38
14.00	-3.86

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.14
7.00	12.63
8.00	13.13
9.00	13.89
10.00	14.71
11.00	14.97
12.00	15.05
13.00	15.37
14.00	15.86

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.86
7.00	3.37
8.00	2.87
9.00	2.11
10.00	1.29
11.00	1.03
12.00	0.95
13.00	0.63
14.00	0.14

>  <refractivity>
74.89

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.65

>  <maximal_proj_radius>
7.47

>  <minimal_proj_area>
37.02

>  <minimal_proj_radius>
4.27

$$$$
PE000281
  Mrv0541 05091612572D          

 55 59  0  0  0  0            999 V2000
   -0.9814   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -1.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918    1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    0.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    0.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2627   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5483   -1.0860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8338   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8338    0.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1193   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -1.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772   -1.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6917    0.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1437    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8111   -0.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5562   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7312   -0.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4763   -0.1034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2463   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0411   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5958    0.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2089   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0667   -0.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6378   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3523    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042   -0.2102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643   -1.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -0.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213    0.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4356   -0.6425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2365   -1.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9091   -0.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26 14  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 36 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  1  0  0  0
 39 40  1  0  0  0  0
 44 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 44 46  2  0  0  0  0
 22 47  1  6  0  0  0
 23 48  1  1  0  0  0
 24 49  1  6  0  0  0
 25 50  1  1  0  0  0
 26 51  1  6  0  0  0
 33 52  1  6  0  0  0
 34 53  1  1  0  0  0
 35 54  1  1  0  0  0
 36 55  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000281

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H30O17/c30-12-3-1-11(2-4-12)16-7-15(32)22-14(31)5-13(6-17(22)44-16)43-29-27(40)25(38)23(36)19(46-29)10-42-28-26(39)24(37)18(45-28)9-41-21(35)8-20(33)34/h1-7.18-19.23-31.36-40H.8-10H2.(H.33.34)/t18-.19-.23-.24-.25+.26-.27-.28-.29-/m1/s1

>  <INCHI_KEY>
InChIKey=CWXBFJLEJGCTRB-PMUUMJNOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.5897877573492

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
650.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H30O17

>  <JCHEM_IUPAC>
3-{[(2R.3S.4R.5R)-3.4-dihydroxy-5-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
0.60

>  <JCHEM_LOGP>
-0.3685258069999997

>  <ALOGPS_LOGS>
-2.88

>  <JCHEM_MASS>
650.5383

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.305480323133164

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.482401969624728

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859943375833

>  <JCHEM_POLAR_SURFACE_AREA>
268.42999999999995

>  <JCHEM_REFRACTIVITY>
147.00470000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
8.60e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4R.5R)-3.4-dihydroxy-5-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4R.5R)-3.4-dihydroxy-5-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxolan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
650.54

>  <empirical_formula>
C29H30O17

>  <atomic_composition_%w>
C (53.54%) - H (4.65%) - O (41.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
248.13

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
8

>  <logP>
-0.37

>  <topological_PSA>
268.43

>  <molecular_polarizability>
58.47

>  <molecular_polarizability_avg>
61.81

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-0.37
1.00	-0.37
2.00	-0.38
3.00	-0.49
4.00	-1.00
5.00	-1.90
6.00	-2.85
7.00	-3.61
8.00	-4.05
9.00	-4.95
10.00	-6.56
11.00	-7.83
12.00	-8.55
13.00	-10.08
14.00	-12.94

>  <Balaba_index>
1.10

>  <Harary_index>
213.52

>  <hyper_Wiener_index>
57960

>  <Platt_index>
200

>  <Randic_index>
24.91

>  <Szeged_index>
13395

>  <Wiener_index>
8988

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
803.38

>  <Accessible_Surface_Area>
825.14

>  <ASA_positive>
529.59

>  <ASA_negative>
295.54

>  <ASA_hydrophobic>
445.58

>  <ASA_polar>
379.56

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.03
3.00	-0.25
4.00	-0.77
5.00	-0.97
6.00	-1.00
7.00	-1.06
8.00	-1.44
9.00	-2.37
10.00	-2.92
11.00	-3.16
12.00	-4.02
13.00	-5.43
14.00	-6.67

>  <isoelectric_point>
0.30

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.03
3.00	32.25
4.00	32.77
5.00	32.97
6.00	33.00
7.00	33.05
8.00	33.39
9.00	34.41
10.00	34.93
11.00	35.10
12.00	35.77
13.00	37.22
14.00	38.55

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.97
3.00	7.75
4.00	7.23
5.00	7.03
6.00	7.00
7.00	6.95
8.00	6.61
9.00	5.59
10.00	5.07
11.00	4.90
12.00	4.23
13.00	2.78
14.00	1.45

>  <refractivity>
147.00

>  <resonant_structures>
200

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
76

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
2;2;1;1;1;1;1;0;1;0;1;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
163.18

>  <maximal_proj_radius>
9.14

>  <minimal_proj_area>
92.46

>  <minimal_proj_radius>
8.81

$$$$
5280666
  Mrv0541 05091612582D          

 22 24  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000282

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7.17-19H.1H3

>  <INCHI_KEY>
InChIKey=SCZVLDHREVKTSH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.780365331901514

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.5490178679999995

>  <ALOGPS_LOGS>
-3.64

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.956226661017897

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.636646943132854

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.774070434591678

>  <JCHEM_POLAR_SURFACE_AREA>
96.22

>  <JCHEM_REFRACTIVITY>
79.37710000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.84e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chrysoeriol

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
85.86

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.55

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.79

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.55
1.00	2.55
2.00	2.55
3.00	2.55
4.00	2.55
5.00	2.54
6.00	2.46
7.00	2.03
8.00	1.19
9.00	0.23
10.00	-1.16
11.00	-2.79
12.00	-3.66
13.00	-3.83
14.00	-3.85

>  <Balaba_index>
1.66

>  <Harary_index>
78.07

>  <hyper_Wiener_index>
3471

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1893

>  <Wiener_index>
1025

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
374.32

>  <Accessible_Surface_Area>
483.91

>  <ASA_positive>
345.48

>  <ASA_negative>
138.43

>  <ASA_hydrophobic>
310.17

>  <ASA_polar>
173.73

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.71
8.00	-1.09
9.00	-1.77
10.00	-2.70
11.00	-2.96
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
0.88

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.19
7.00	12.71
8.00	13.06
9.00	13.71
10.00	14.69
11.00	14.96
12.00	15.00
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.81
7.00	2.29
8.00	1.94
9.00	1.29
10.00	0.31
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
79.38

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
87.38

>  <maximal_proj_radius>
7.40

>  <minimal_proj_area>
38.23

>  <minimal_proj_radius>
4.58

$$$$
6324921
  Mrv0541 05091613002D          

 42 46  0  0  1  0            999 V2000
   10.0036    0.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4714    0.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970   -1.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312    3.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    0.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0347    2.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.5237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0067    0.0053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6058    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7995    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7164    1.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259   -1.2295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0210    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  1  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 17  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  1  0  0  0
 22  7  1  1  0  0  0
  7 27  1  0  0  0  0
 21  8  1  6  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  2  0  0  0  0
 14 39  1  0  0  0  0
 14 42  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000283

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36.9-29)10-38-26/h2-7.19.21-26.28-31.33-36H.8-10H2.1H3/t19-.21-.22+.23-.24+.25-.26+.27?/m1/s1

>  <INCHI_KEY>
InChIKey=GYQQQCVFOLKXGH-FSAPOUEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.66541655863479

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
594.15847029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O15

>  <JCHEM_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.02

>  <JCHEM_LOGP>
-0.995549285333333

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
594.5181

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.280933127406387

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.43256018420344

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339453

>  <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

>  <JCHEM_REFRACTIVITY>
138.19169999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

>  <IUPAC_name>
7-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <mass>
594.52

>  <empirical_formula>
C27H30O15

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
288.20

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-1.00

>  <topological_PSA>
234.29

>  <molecular_polarizability>
54.67

>  <molecular_polarizability_avg>
58.11

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OCC(O)(CO)[C@H]3O)C=C2O1

>  <logD>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.01
8.00	-1.14
9.00	-1.80
10.00	-3.25
11.00	-4.65
12.00	-5.60
13.00	-7.08
14.00	-9.79

>  <Balaba_index>
1.17

>  <Harary_index>
196.99

>  <hyper_Wiener_index>
32473

>  <Platt_index>
138

>  <Randic_index>
19.99

>  <Szeged_index>
9917

>  <Wiener_index>
6205

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
756.18

>  <Accessible_Surface_Area>
773.88

>  <ASA_positive>
565.61

>  <ASA_negative>
208.26

>  <ASA_hydrophobic>
460.08

>  <ASA_polar>
313.80

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.33
9.00	-1.18
10.00	-1.86
11.00	-2.16
12.00	-2.97
13.00	-4.42
14.00	-5.75

>  <isoelectric_point>
2.84

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.04
8.00	30.29
9.00	31.14
10.00	31.85
11.00	32.12
12.00	32.79
13.00	34.05
14.00	35.46

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.96
8.00	7.71
9.00	6.86
10.00	6.15
11.00	5.88
12.00	5.21
13.00	3.95
14.00	2.54

>  <refractivity>
138.19

>  <resonant_structures>
200

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
159.15

>  <maximal_proj_radius>
10.62

>  <minimal_proj_area>
71.78

>  <minimal_proj_radius>
6.22

$$$$
PE000284
  Mrv0541 05091613012D          

 55 59  0  0  0  0            999 V2000
    6.3840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3827    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0971    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6682    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7608    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7608    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4752    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5615    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4484    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    0.9019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4004    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021    1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649    2.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    3.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588    1.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3554    0.4726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8314    0.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 39  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  6  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  2  0  0  0  0
 42 45  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 17  1  1  0  0  0
 32 48  1  0  0  0  0
 28 27  1  1  0  0  0
 18 49  1  6  0  0  0
 20 50  1  6  0  0  0
 22 51  1  1  0  0  0
 24 52  1  6  0  0  0
 26 53  1  1  0  0  0
 28 54  1  6  0  0  0
 34 55  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000284

>  <SMILES>
[H][C@@]1(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]2([H])OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(OC)=C2)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41.10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7.20.24-29.31-33.38-41H.8-11H2.1H3.(H.35.36)/t20-.24-.25+.26-.27+.28-.29+.30-/m1/s1

>  <INCHI_KEY>
InChIKey=IGMXPYZQDLGVQE-NJCUNIDNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
65.55596438666234

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
680.15886422

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H32O18

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
0.67

>  <JCHEM_LOGP>
-0.6621954289999993

>  <ALOGPS_LOGS>
-2.92

>  <JCHEM_MASS>
680.5643

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.432563695913725

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.373045012015902

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646

>  <JCHEM_POLAR_SURFACE_AREA>
277.65999999999997

>  <JCHEM_REFRACTIVITY>
153.68730000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
12

>  <ALOGPS_SOLUBILITY>
8.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
680.56

>  <empirical_formula>
C30H32O18

>  <atomic_composition_%w>
C (52.94%) - H (4.74%) - O (42.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
257.05

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
8

>  <logP>
-0.66

>  <topological_PSA>
277.66

>  <molecular_polarizability>
61.03

>  <molecular_polarizability_avg>
65.57

>  <rotatable_bonds>
12

>  <SMILES_format>
[H][C@@]1(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(COC(=O)CC(O)=O)O[C@@]2([H])OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(OC)=C2)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-0.66
1.00	-0.66
2.00	-0.68
3.00	-0.82
4.00	-1.38
5.00	-2.29
6.00	-3.24
7.00	-3.95
8.00	-4.30
9.00	-5.00
10.00	-6.45
11.00	-7.85
12.00	-8.80
13.00	-10.26
14.00	-12.89

>  <Balaba_index>
1.20

>  <Harary_index>
234.75

>  <hyper_Wiener_index>
50887

>  <Platt_index>
196

>  <Randic_index>
25.17

>  <Szeged_index>
13789

>  <Wiener_index>
8991

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
858.59

>  <Accessible_Surface_Area>
870.74

>  <ASA_positive>
607.38

>  <ASA_negative>
263.36

>  <ASA_hydrophobic>
486.08

>  <ASA_polar>
384.67

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.04
8.00	-1.33
9.00	-2.18
10.00	-2.86
11.00	-3.17
12.00	-4.02
13.00	-5.48
14.00	-6.56

>  <isoelectric_point>
0.28

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.04
3.00	34.30
4.00	34.81
5.00	34.98
6.00	35.00
7.00	35.04
8.00	35.29
9.00	36.14
10.00	36.85
11.00	37.12
12.00	37.78
13.00	39.03
14.00	40.29

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.96
3.00	7.70
4.00	7.19
5.00	7.02
6.00	7.00
7.00	6.96
8.00	6.71
9.00	5.86
10.00	5.15
11.00	4.88
12.00	4.22
13.00	2.97
14.00	1.71

>  <refractivity>
153.69

>  <resonant_structures>
200

>  <number_of_bonds>
84

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
80

>  <aliphatic_atoms>
32

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;1;1;1;1;1;1;1;0;2;2;1;1;1;0;1;1;1;0;1;0;1;0;1;0;1;1;1;1;0;0;1;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
171.55

>  <maximal_proj_radius>
10.61

>  <minimal_proj_area>
79.42

>  <minimal_proj_radius>
6.79

$$$$
11294177
  Mrv0541 05091613022D          

 33 36  0  0  1  0            999 V2000
    9.2970   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.7614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0067    0.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -1.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.0581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0163   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000285

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7.17.19-25.27-29H.8H2.1H3/t17-.19-.20+.21-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=GAMYVSCDDLXAQW-MIUGBVLSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.2931964331752

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
462.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O11

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.63

>  <JCHEM_LOGP>
0.28094977466666704

>  <ALOGPS_LOGS>
-2.82

>  <JCHEM_MASS>
462.4035

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.28159589582631

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.432682508657527

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

>  <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

>  <JCHEM_REFRACTIVITY>
111.5215

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
462.40

>  <empirical_formula>
C22H22O11

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
212.15

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.28

>  <topological_PSA>
175.37

>  <molecular_polarizability>
43.39

>  <molecular_polarizability_avg>
45.29

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <logD>
0.00	0.28
1.00	0.28
2.00	0.28
3.00	0.28
4.00	0.28
5.00	0.28
6.00	0.28
7.00	0.27
8.00	0.14
9.00	-0.53
10.00	-1.97
11.00	-3.34
12.00	-4.09
13.00	-5.01
14.00	-6.74

>  <Balaba_index>
1.36

>  <Harary_index>
138.67

>  <hyper_Wiener_index>
15103

>  <Platt_index>
106

>  <Randic_index>
15.73

>  <Szeged_index>
5636

>  <Wiener_index>
3272

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
580.57

>  <Accessible_Surface_Area>
632.28

>  <ASA_positive>
454.81

>  <ASA_negative>
177.47

>  <ASA_hydrophobic>
377.47

>  <ASA_polar>
254.81

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.33
9.00	-1.17
10.00	-1.84
11.00	-2.05
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
2.77

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.04
8.00	22.29
9.00	23.14
10.00	23.84
11.00	24.04
12.00	24.42
13.00	25.29
14.00	26.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.96
8.00	5.71
9.00	4.86
10.00	4.16
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
111.52

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
126.57

>  <maximal_proj_radius>
9.49

>  <minimal_proj_area>
50.97

>  <minimal_proj_radius>
5.97

$$$$
PE000286
  Mrv0541 05091613032D          

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    6.3840    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 31  1  0  0  0  0
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 32 36  2  0  0  0  0
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  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 17  1  1  0  0  0
 18 40  1  6  0  0  0
 20 41  1  6  0  0  0
 22 42  1  1  0  0  0
 24 43  1  6  0  0  0
 26 44  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000286

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O14/c1-35-16-4-10(2-3-12(16)26)15-7-14(28)21-13(27)5-11(6-17(21)38-15)37-25-24(34)23(33)22(32)18(39-25)9-36-20(31)8-19(29)30/h2-7.18.22-27.32-34H.8-9H2.1H3.(H.29.30)/t18-.22-.23+.24-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=PLQBKZOSLQNLOX-GOZZSVHWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.31544431306811

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
548.116605476

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O14

>  <JCHEM_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <ALOGPS_LOGP>
1.28

>  <JCHEM_LOGP>
0.6143036310000005

>  <ALOGPS_LOGS>
-3.19

>  <JCHEM_MASS>
548.4497

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.432686020134321

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3730454548603714

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

>  <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

>  <JCHEM_REFRACTIVITY>
127.0171

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <IUPAC_name>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <mass>
548.45

>  <empirical_formula>
C25H24O14

>  <atomic_composition_%w>
C (54.75%) - H (4.41%) - O (40.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
165.41

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
6

>  <logP>
0.61

>  <topological_PSA>
218.74

>  <molecular_polarizability>
49.74

>  <molecular_polarizability_avg>
52.32

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.61
1.00	0.61
2.00	0.60
3.00	0.46
4.00	-0.10
5.00	-1.02
6.00	-1.96
7.00	-2.68
8.00	-3.02
9.00	-3.72
10.00	-5.17
11.00	-6.54
12.00	-7.28
13.00	-8.20
14.00	-9.85

>  <Balaba_index>
1.30

>  <Harary_index>
171.71

>  <hyper_Wiener_index>
29458

>  <Platt_index>
152

>  <Randic_index>
20.19

>  <Szeged_index>
8686

>  <Wiener_index>
5428

>  <Wiener_polarity>
68

>  <vdwaals_surface_area>
682.31

>  <Accessible_Surface_Area>
709.83

>  <ASA_positive>
479.80

>  <ASA_negative>
230.03

>  <ASA_hydrophobic>
393.79

>  <ASA_polar>
316.05

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.04
8.00	-1.33
9.00	-2.17
10.00	-2.84
11.00	-3.05
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
0.08

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.04
3.00	26.30
4.00	26.81
5.00	26.98
6.00	27.00
7.00	27.04
8.00	27.29
9.00	28.14
10.00	28.84
11.00	29.04
12.00	29.42
13.00	30.27
14.00	31.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.70
4.00	5.19
5.00	5.02
6.00	5.00
7.00	4.96
8.00	4.71
9.00	3.86
10.00	3.16
11.00	2.96
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
127.02

>  <resonant_structures>
200

>  <number_of_bonds>
66

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
63

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;1;1;1;1;1;1;1;0;2;2;1;1;1;0;1;1;1;0;1;0;1;0;1;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
145.36

>  <maximal_proj_radius>
9.67

>  <minimal_proj_area>
61.66

>  <minimal_proj_radius>
6.19

$$$$
PE000287
  Mrv0541 05091613052D          

 44 48  0  0  0  0            999 V2000
   -0.9961   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    0.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551    1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    1.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    2.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0913    3.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8058    2.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8058    1.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0913    1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5203    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624    3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2347    2.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    3.0624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6637    2.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6637    1.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9492    1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2347    1.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9492    0.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3782    3.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6637    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2348    4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 18 19  1  0  0  0  0
 26 14  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 38 27  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000287

>  <SMILES>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H26O17/c28-9-3-1-8(2-4-9)13-7-12(30)15-11(29)5-10(6-14(15)41-13)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7.16-23.26-29.31-35H.(H.36.37)(H.38.39)/t16-.17-.18-.19-.20+.21-.22-.23+.26-.27+/m0/s1

>  <INCHI_KEY>
InChIKey=SJFTVAAHLRFBST-DBFWEQBMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.14398190420773

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
622.116999406

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H26O17

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-5-{[(2R.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.86

>  <JCHEM_LOGP>
-0.6916655293333328

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
622.4851

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.221268193618769

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.5995820675850236

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7322955043211996

>  <JCHEM_POLAR_SURFACE_AREA>
279.42999999999995

>  <JCHEM_REFRACTIVITY>
137.2064

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.94e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-5-{[(2R.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-5-{[(2R.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
622.49

>  <empirical_formula>
C27H26O17

>  <atomic_composition_%w>
C (52.1%) - H (4.21%) - O (43.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
288.41

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
9

>  <logP>
-0.69

>  <topological_PSA>
279.43

>  <molecular_polarizability>
54.62

>  <molecular_polarizability_avg>
56.14

>  <rotatable_bonds>
7

>  <SMILES_format>
O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O

>  <logD>
0.00	-0.69
1.00	-0.70
2.00	-0.79
3.00	-1.39
4.00	-2.94
5.00	-4.85
6.00	-6.60
7.00	-7.56
8.00	-7.92
9.00	-8.80
10.00	-10.40
11.00	-11.63
12.00	-12.13
13.00	-12.94
14.00	-14.52

>  <Balaba_index>
1.32

>  <Harary_index>
211.90

>  <hyper_Wiener_index>
35945

>  <Platt_index>
144

>  <Randic_index>
20.76

>  <Szeged_index>
11252

>  <Wiener_index>
6878

>  <Wiener_polarity>
83

>  <vdwaals_surface_area>
730.37

>  <Accessible_Surface_Area>
670.04

>  <ASA_positive>
415.34

>  <ASA_negative>
254.71

>  <ASA_hydrophobic>
325.51

>  <ASA_polar>
344.53

>  <charge_distribution>
0.00	-0.00
1.00	-0.03
2.00	-0.29
3.00	-1.21
4.00	-1.87
5.00	-1.99
6.00	-2.00
7.00	-2.06
8.00	-2.44
9.00	-3.37
10.00	-3.91
11.00	-4.09
12.00	-4.67
13.00	-6.10
14.00	-7.54

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.02
2.00	34.22
3.00	35.10
4.00	35.85
5.00	35.98
6.00	36.00
7.00	36.05
8.00	36.39
9.00	37.41
10.00	37.92
11.00	38.04
12.00	38.36
13.00	39.22
14.00	39.85

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.98
2.00	8.78
3.00	7.90
4.00	7.15
5.00	7.02
6.00	7.00
7.00	6.95
8.00	6.61
9.00	5.59
10.00	5.08
11.00	4.96
12.00	4.64
13.00	3.78
14.00	3.15

>  <refractivity>
137.21

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
70

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
2;2;1;1;1;1;1;0;1;0;1;1;1;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
120.84

>  <maximal_proj_radius>
7.29

>  <minimal_proj_area>
96.85

>  <minimal_proj_radius>
6.88

$$$$
PE000288
  Mrv0541 05091613062D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000288

>  <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8.11.19-20.22-36.38-45H.9-10H2.1H3

>  <INCHI_KEY>
InChIKey=PTKZEWKSNFRXLZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.71935161870618

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
740.216379098

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O19

>  <JCHEM_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.57

>  <JCHEM_LOGP>
-2.5533727319999993

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
740.6593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.870698321030083

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.51401738082408

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
168.0723

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
4.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

>  <IUPAC_name>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <mass>
740.66

>  <empirical_formula>
C33H40O19

>  <atomic_composition_%w>
C (53.51%) - H (5.44%) - O (41.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
393.16

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-2.55

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.71

>  <molecular_polarizability_avg>
71.72

>  <rotatable_bonds>
9

>  <SMILES_format>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-2.55
1.00	-2.55
2.00	-2.55
3.00	-2.55
4.00	-2.55
5.00	-2.55
6.00	-2.55
7.00	-2.57
8.00	-2.67
9.00	-3.15
10.00	-3.96
11.00	-4.56
12.00	-5.11
13.00	-7.01
14.00	-10.91

>  <Balaba_index>
1.05

>  <Harary_index>
260.74

>  <hyper_Wiener_index>
80689

>  <Platt_index>
170

>  <Randic_index>
24.71

>  <Szeged_index>
19829

>  <Wiener_index>
12051

>  <Wiener_polarity>
100

>  <vdwaals_surface_area>
933.99

>  <Accessible_Surface_Area>
826.97

>  <ASA_positive>
586.07

>  <ASA_negative>
240.90

>  <ASA_hydrophobic>
468.95

>  <ASA_polar>
358.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.23
9.00	-0.76
10.00	-1.00
11.00	-1.28
12.00	-2.75
13.00	-5.63
14.00	-7.97

>  <isoelectric_point>
3.04

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.00
6.00	38.00
7.00	38.03
8.00	38.23
9.00	38.76
10.00	38.98
11.00	39.13
12.00	39.94
13.00	41.94
14.00	43.93

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	10.97
8.00	10.77
9.00	10.24
10.00	10.02
11.00	9.87
12.00	9.06
13.00	7.06
14.00	5.07

>  <refractivity>
168.07

>  <resonant_structures>
122

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;1;1;1;1;1;1;1;2;1;1;1;2;1;0;0;1;1;0;1;1;0;1;1;0;0;0;1;1;0;0;1;1;0;1;1;0;1;1;0;0;0;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
188.29

>  <maximal_proj_radius>
11.32

>  <minimal_proj_area>
85.14

>  <minimal_proj_radius>
8.02

$$$$
5280863
  Mrv0541 05091613072D          

 21 23  0  0  0  0            999 V2000
    5.2223    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000290

>  <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6.16-18.20H

>  <INCHI_KEY>
InChIKey=IYRMWMYZSQPJKC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.590777861733244

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.99

>  <JCHEM_LOGP>
2.4598647856666664

>  <ALOGPS_LOGS>
-3.21

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.89257195245359

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.441140431756837

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9216266505038364

>  <JCHEM_POLAR_SURFACE_AREA>
107.22

>  <JCHEM_REFRACTIVITY>
74.88130000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.78e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
kaempherol

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.94

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.46

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.76

>  <molecular_polarizability_avg>
27.61

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.46
1.00	2.46
2.00	2.46
3.00	2.46
4.00	2.46
5.00	2.44
6.00	2.33
7.00	1.79
8.00	0.83
9.00	-0.43
10.00	-2.11
11.00	-3.93
12.00	-5.30
13.00	-6.33
14.00	-7.12

>  <Balaba_index>
1.50

>  <Harary_index>
73.94

>  <hyper_Wiener_index>
2770

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1650

>  <Wiener_index>
872

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
337.40

>  <Accessible_Surface_Area>
427.72

>  <ASA_positive>
265.73

>  <ASA_negative>
161.99

>  <ASA_hydrophobic>
234.89

>  <ASA_polar>
192.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.38
9.00	-2.44
10.00	-3.46
11.00	-3.92
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <isoelectric_point>
1.90

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.03
6.00	12.27
7.00	12.82
8.00	13.31
9.00	14.21
10.00	15.03
11.00	15.68
12.00	15.96
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.73
7.00	3.18
8.00	2.69
9.00	1.79
10.00	0.97
11.00	0.32
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
74.88

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.86

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
37.36

>  <minimal_proj_radius>
4.28

$$$$
5280343
  Mrv0541 05091613082D          

 22 24  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000291

>  <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5.16-19.21H

>  <INCHI_KEY>
InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.524318478408368

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
302.042652674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.81

>  <JCHEM_LOGP>
2.156299464

>  <ALOGPS_LOGS>
-3.06

>  <JCHEM_MASS>
302.2357

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.7857745167350405

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4401740887197505

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.98964468301513

>  <JCHEM_POLAR_SURFACE_AREA>
127.45

>  <JCHEM_REFRACTIVITY>
76.86220000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
quercetin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <mass>
302.24

>  <empirical_formula>
C15H10O7

>  <atomic_composition_%w>
C (59.61%) - H (3.33%) - O (37.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
115.62

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.16

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
28.55

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.16
3.00	2.16
4.00	2.15
5.00	2.14
6.00	2.02
7.00	1.49
8.00	0.52
9.00	-0.76
10.00	-2.52
11.00	-4.48
12.00	-5.95
13.00	-7.28
14.00	-8.64

>  <Balaba_index>
1.74

>  <Harary_index>
79.35

>  <hyper_Wiener_index>
3199

>  <Platt_index>
72

>  <Randic_index>
10.38

>  <Szeged_index>
1846

>  <Wiener_index>
986

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
348.10

>  <Accessible_Surface_Area>
433.67

>  <ASA_positive>
277.55

>  <ASA_negative>
156.12

>  <ASA_hydrophobic>
205.09

>  <ASA_polar>
228.58

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.42
9.00	-2.49
10.00	-3.44
11.00	-3.94
12.00	-4.23
13.00	-4.76
14.00	-4.97

>  <isoelectric_point>
1.87

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.04
6.00	14.27
7.00	14.83
8.00	15.32
9.00	16.24
10.00	17.17
11.00	17.82
12.00	18.11
13.00	18.60
14.00	18.94

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.96
6.00	4.73
7.00	4.17
8.00	3.68
9.00	2.76
10.00	1.83
11.00	1.18
12.00	0.89
13.00	0.40
14.00	0.06

>  <refractivity>
76.86

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.88

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
35.49

>  <minimal_proj_radius>
4.16

$$$$
5281643
  Mrv0541 05091613102D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000292

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5.13.15.17-18.21-27.29-30H.6H2/t13-.15+.17+.18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.33241193108504

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
464.095476104

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O12

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.47

>  <JCHEM_LOGP>
-0.14483529600000053

>  <ALOGPS_LOGS>
-2.38

>  <JCHEM_MASS>
464.3763

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451132413577927

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961705491324

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
109.2755

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.95e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
464.38

>  <empirical_formula>
C21H20O12

>  <atomic_composition_%w>
C (54.31%) - H (4.34%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
218.56

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.14

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
43.33

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <logD>
0.00	-0.14
1.00	-0.14
2.00	-0.14
3.00	-0.14
4.00	-0.15
5.00	-0.16
6.00	-0.28
7.00	-0.82
8.00	-1.75
9.00	-2.96
10.00	-4.57
11.00	-5.99
12.00	-6.91
13.00	-8.50
14.00	-11.00

>  <Balaba_index>
1.54

>  <Harary_index>
143.79

>  <hyper_Wiener_index>
11532

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
5050

>  <Wiener_index>
2914

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
553.18

>  <Accessible_Surface_Area>
566.90

>  <ASA_positive>
397.13

>  <ASA_negative>
169.77

>  <ASA_hydrophobic>
278.71

>  <ASA_polar>
288.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.86
11.00	-3.20
12.00	-4.11
13.00	-5.33
14.00	-6.28

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.27
7.00	24.82
8.00	25.26
9.00	26.17
10.00	26.87
11.00	27.12
12.00	27.87
13.00	29.18
14.00	30.17

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.73
7.00	7.18
8.00	6.74
9.00	5.83
10.00	5.13
11.00	4.88
12.00	4.13
13.00	2.82
14.00	1.83

>  <refractivity>
109.28

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.52

>  <maximal_proj_radius>
7.64

>  <minimal_proj_area>
64.96

>  <minimal_proj_radius>
6.33

$$$$
5280804
  Mrv0541 05091613112D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000293

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5.13.15.17-18.21-27.29-30H.6H2/t13-.15-.17+.18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.43369976583737

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
464.095476104

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O12

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.47

>  <JCHEM_LOGP>
-0.14483529600000053

>  <ALOGPS_LOGS>
-2.38

>  <JCHEM_MASS>
464.3763

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451132413577927

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961705491324

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
109.2755

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.95e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
464.38

>  <empirical_formula>
C21H20O12

>  <atomic_composition_%w>
C (54.31%) - H (4.34%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
224.18

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.14

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
43.43

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.14
1.00	-0.14
2.00	-0.14
3.00	-0.14
4.00	-0.15
5.00	-0.16
6.00	-0.28
7.00	-0.82
8.00	-1.75
9.00	-2.96
10.00	-4.57
11.00	-5.99
12.00	-6.91
13.00	-8.50
14.00	-11.00

>  <Balaba_index>
1.54

>  <Harary_index>
143.79

>  <hyper_Wiener_index>
11532

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
5050

>  <Wiener_index>
2914

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
553.78

>  <Accessible_Surface_Area>
568.18

>  <ASA_positive>
396.08

>  <ASA_negative>
172.09

>  <ASA_hydrophobic>
276.19

>  <ASA_polar>
291.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.86
11.00	-3.20
12.00	-4.11
13.00	-5.33
14.00	-6.28

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.27
7.00	24.82
8.00	25.26
9.00	26.17
10.00	26.87
11.00	27.12
12.00	27.87
13.00	29.18
14.00	30.17

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.73
7.00	7.18
8.00	6.74
9.00	5.83
10.00	5.13
11.00	4.88
12.00	4.13
13.00	2.82
14.00	1.83

>  <refractivity>
109.28

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
111.32

>  <maximal_proj_radius>
7.36

>  <minimal_proj_area>
64.44

>  <minimal_proj_radius>
6.49

$$$$
5320863
  Mrv0541 05091613122D          

 31 34  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000294

>  <SMILES>
O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5.12.15.17.20-26.28H.6H2/t12-.15+.17-.20?/m1/s1

>  <INCHI_KEY>
InChIKey=PZZRDJXEMZMZFD-DUYPVGENSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.73631146886087

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
434.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.70

>  <JCHEM_LOGP>
0.4854996460000001

>  <ALOGPS_LOGS>
-2.50

>  <JCHEM_MASS>
434.3503

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451139250573531

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4339629930821305

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

>  <JCHEM_POLAR_SURFACE_AREA>
186.37

>  <JCHEM_REFRACTIVITY>
103.31300000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
434.35

>  <empirical_formula>
C20H18O11

>  <atomic_composition_%w>
C (55.3%) - H (4.18%) - O (40.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
201.00

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.49

>  <topological_PSA>
186.37

>  <molecular_polarizability>
39.69

>  <molecular_polarizability_avg>
40.74

>  <rotatable_bonds>
3

>  <SMILES_format>
O[C@@H]1COC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <logD>
0.00	0.49
1.00	0.49
2.00	0.49
3.00	0.49
4.00	0.48
5.00	0.47
6.00	0.35
7.00	-0.19
8.00	-1.12
9.00	-2.33
10.00	-3.94
11.00	-5.36
12.00	-6.26
13.00	-7.77
14.00	-10.09

>  <Balaba_index>
1.38

>  <Harary_index>
131.18

>  <hyper_Wiener_index>
9485

>  <Platt_index>
102

>  <Randic_index>
14.67

>  <Szeged_index>
4350

>  <Wiener_index>
2472

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
515.23

>  <Accessible_Surface_Area>
543.94

>  <ASA_positive>
373.59

>  <ASA_negative>
170.35

>  <ASA_hydrophobic>
268.23

>  <ASA_polar>
275.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.85
11.00	-3.19
12.00	-4.05
13.00	-5.16
14.00	-6.00

>  <isoelectric_point>
1.63

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.26
9.00	24.17
10.00	24.87
11.00	25.11
12.00	25.84
13.00	27.04
14.00	27.91

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.13
11.00	3.89
12.00	3.16
13.00	1.96
14.00	1.09

>  <refractivity>
103.31

>  <resonant_structures>
200

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
103.96

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
64.44

>  <minimal_proj_radius>
6.45

$$$$
5359430
  Mrv0541 05091613132D          

 32 35  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000295

>  <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7.15.17-18.21-26.28-29H.1H3/t7-.15+.17+.18-.21-/m0/s1

>  <INCHI_KEY>
InChIKey=OXGUCUVFOIWWQJ-XIMSSLRFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.60204030308654

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3S.4R.5S.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.31

>  <JCHEM_LOGP>
0.9020746706666665

>  <ALOGPS_LOGS>
-2.40

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.45113489660612

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961915812727

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

>  <JCHEM_POLAR_SURFACE_AREA>
186.37

>  <JCHEM_REFRACTIVITY>
107.7318

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.79e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3S.4R.5S.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3S.4R.5S.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
183.83

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.90

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.51

>  <molecular_polarizability_avg>
42.60

>  <rotatable_bonds>
3

>  <SMILES_format>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

>  <logD>
0.00	0.90
1.00	0.90
2.00	0.90
3.00	0.90
4.00	0.90
5.00	0.89
6.00	0.77
7.00	0.23
8.00	-0.71
9.00	-1.91
10.00	-3.52
11.00	-4.94
12.00	-5.85
13.00	-7.41
14.00	-9.81

>  <Balaba_index>
1.58

>  <Harary_index>
137.77

>  <hyper_Wiener_index>
10390

>  <Platt_index>
106

>  <Randic_index>
15.08

>  <Szeged_index>
4684

>  <Wiener_index>
2677

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
541.76

>  <Accessible_Surface_Area>
553.01

>  <ASA_positive>
381.69

>  <ASA_negative>
171.32

>  <ASA_hydrophobic>
302.36

>  <ASA_polar>
250.65

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.85
11.00	-3.19
12.00	-4.08
13.00	-5.25
14.00	-6.05

>  <isoelectric_point>
1.61

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.26
9.00	24.17
10.00	24.87
11.00	25.12
12.00	25.86
13.00	27.12
14.00	27.98

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.13
11.00	3.88
12.00	3.14
13.00	1.88
14.00	1.02

>  <refractivity>
107.73

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
115.41

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
60.45

>  <minimal_proj_radius>
6.21

$$$$
5280805
  Mrv0541 05091613152D          

 43 47  0  0  1  0            999 V2000
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    5.6655   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5234   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0930    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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 22  2  1  6  0  0  0
  2 26  1  0  0  0  0
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 18  4  1  1  0  0  0
 19  5  1  6  0  0  0
 25  6  1  6  0  0  0
  6 29  1  0  0  0  0
 20  7  1  1  0  0  0
 21  8  1  1  0  0  0
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 29 30  2  0  0  0  0
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 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000296

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6.8.15.17-18.20-23.26-33.35-38H.7H2.1H3/t8-.15+.17-.18+.20+.21-.22+.23+.26+.27-/m0/s1

>  <INCHI_KEY>
InChIKey=IKGXIBQEEMLURG-NVPNHPEKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.07810336132235

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.15

>  <JCHEM_LOGP>
-0.8687609749999999

>  <ALOGPS_LOGS>
-2.24

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451079721446554

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961193921057

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
140.14509999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.54e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
rutin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
299.18

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-0.87

>  <topological_PSA>
265.52

>  <molecular_polarizability>
55.29

>  <molecular_polarizability_avg>
57.08

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.87
1.00	-0.87
2.00	-0.87
3.00	-0.87
4.00	-0.87
5.00	-0.88
6.00	-1.00
7.00	-1.54
8.00	-2.48
9.00	-3.68
10.00	-5.29
11.00	-6.73
12.00	-7.78
13.00	-9.85
14.00	-13.07

>  <Balaba_index>
1.18

>  <Harary_index>
205.94

>  <hyper_Wiener_index>
32820

>  <Platt_index>
142

>  <Randic_index>
20.28

>  <Szeged_index>
10476

>  <Wiener_index>
6416

>  <Wiener_polarity>
83

>  <vdwaals_surface_area>
750.45

>  <Accessible_Surface_Area>
706.44

>  <ASA_positive>
494.20

>  <ASA_negative>
212.24

>  <ASA_hydrophobic>
367.39

>  <ASA_polar>
339.05

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.78
11.00	-4.17
12.00	-5.14
13.00	-6.83
14.00	-8.21

>  <isoelectric_point>
1.83

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.27
7.00	32.82
8.00	33.26
9.00	34.17
10.00	34.87
11.00	35.16
12.00	36.16
13.00	37.79
14.00	39.07

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.73
7.00	9.18
8.00	8.74
9.00	7.83
10.00	7.13
11.00	6.84
12.00	5.84
13.00	4.21
14.00	2.93

>  <refractivity>
140.15

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
134.23

>  <maximal_proj_radius>
8.16

>  <minimal_proj_area>
92.36

>  <minimal_proj_radius>
7.01

$$$$
5282166
  Mrv0541 05091613162D          

 44 48  0  0  1  0            999 V2000
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 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
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 39 43  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000297

>  <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5.14-15.17-18.20-22.25-35.37-39H.6-7H2/t14-.15-.17-.18-.20+.21+.22-.25-.26+.27+/m1/s1

>  <INCHI_KEY>
InChIKey=RDUAJIJVNHKTQC-UJECXLDQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.89144133777809

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.50

>  <JCHEM_LOGP>
-1.9156709416666673

>  <ALOGPS_LOGS>
-1.93

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451120736438133

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960500748255

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

>  <JCHEM_POLAR_SURFACE_AREA>
285.75

>  <JCHEM_REFRACTIVITY>
141.68879999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
7.32e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
320.39

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-1.92

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.99

>  <molecular_polarizability_avg>
58.88

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.92
1.00	-1.92
2.00	-1.92
3.00	-1.92
4.00	-1.92
5.00	-1.93
6.00	-2.05
7.00	-2.59
8.00	-3.52
9.00	-4.73
10.00	-6.34
11.00	-7.77
12.00	-8.72
13.00	-10.53
14.00	-13.58

>  <Balaba_index>
1.44

>  <Harary_index>
217.87

>  <hyper_Wiener_index>
29677

>  <Platt_index>
144

>  <Randic_index>
20.85

>  <Szeged_index>
10388

>  <Wiener_index>
6327

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
760.34

>  <Accessible_Surface_Area>
721.13

>  <ASA_positive>
518.38

>  <ASA_negative>
202.75

>  <ASA_hydrophobic>
358.04

>  <ASA_polar>
363.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.86
11.00	-3.25
12.00	-4.39
13.00	-6.25
14.00	-8.11

>  <isoelectric_point>
1.98

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.04
6.00	34.27
7.00	34.82
8.00	35.26
9.00	36.17
10.00	36.87
11.00	37.13
12.00	37.96
13.00	39.56
14.00	40.91

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.18
8.00	9.74
9.00	8.83
10.00	8.13
11.00	7.87
12.00	7.04
13.00	5.44
14.00	4.09

>  <refractivity>
141.69

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
149.15

>  <maximal_proj_radius>
9.38

>  <minimal_proj_area>
81.39

>  <minimal_proj_radius>
6.71

$$$$
5481224
  Mrv0541 05091613172D          

 31 34  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000298

>  <SMILES>
O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5.12.15.17.20-26.28H.6H2/t12-.15-.17+.20-/m0/s1

>  <INCHI_KEY>
InChIKey=PZZRDJXEMZMZFD-IEGSVRCHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.610327684804396

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
434.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O11

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.70

>  <JCHEM_LOGP>
0.4854996460000001

>  <ALOGPS_LOGS>
-2.50

>  <JCHEM_MASS>
434.3503

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451139250573531

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4339629930821305

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985532894106

>  <JCHEM_POLAR_SURFACE_AREA>
186.37

>  <JCHEM_REFRACTIVITY>
103.31300000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
434.35

>  <empirical_formula>
C20H18O11

>  <atomic_composition_%w>
C (55.3%) - H (4.18%) - O (40.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
196.56

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.49

>  <topological_PSA>
186.37

>  <molecular_polarizability>
39.69

>  <molecular_polarizability_avg>
40.62

>  <rotatable_bonds>
3

>  <SMILES_format>
O[C@H]1CO[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

>  <logD>
0.00	0.49
1.00	0.49
2.00	0.49
3.00	0.49
4.00	0.48
5.00	0.47
6.00	0.35
7.00	-0.19
8.00	-1.12
9.00	-2.33
10.00	-3.94
11.00	-5.36
12.00	-6.26
13.00	-7.77
14.00	-10.09

>  <Balaba_index>
1.38

>  <Harary_index>
131.18

>  <hyper_Wiener_index>
9485

>  <Platt_index>
102

>  <Randic_index>
14.67

>  <Szeged_index>
4350

>  <Wiener_index>
2472

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
514.35

>  <Accessible_Surface_Area>
540.32

>  <ASA_positive>
373.79

>  <ASA_negative>
166.53

>  <ASA_hydrophobic>
270.66

>  <ASA_polar>
269.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.85
11.00	-3.19
12.00	-4.05
13.00	-5.16
14.00	-6.00

>  <isoelectric_point>
1.63

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.26
9.00	24.17
10.00	24.87
11.00	25.11
12.00	25.84
13.00	27.04
14.00	27.91

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.13
11.00	3.89
12.00	3.16
13.00	1.96
14.00	1.09

>  <refractivity>
103.31

>  <resonant_structures>
200

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
105.35

>  <maximal_proj_radius>
7.29

>  <minimal_proj_area>
61.60

>  <minimal_proj_radius>
6.10

$$$$
PE000299
  Mrv0541 05091613182D          

 52 56  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2841   -2.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515   -3.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6966   -4.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8716   -4.2290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6166   -3.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3866   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492   -3.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5760   -3.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8629   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
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 38 51  1  1  0  0  0
 39 52  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000299

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC(=O)[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H26O17/c27-6-13-15(32)19(36)25(40-13)43-24(38)23-18(35)17(34)20(37)26(42-23)41-22-16(33)14-11(31)4-8(28)5-12(14)39-21(22)7-1-2-9(29)10(30)3-7/h1-5.13.15.17-20.23.25-32.34-37H.6H2/t13-.15+.17+.18+.19-.20-.23+.25+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=DKHSNOLJPXJJMD-GQDNDFQBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.98743570195991

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.116999406

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H26O17

>  <JCHEM_IUPAC>
(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylate

>  <ALOGPS_LOGP>
0.33

>  <JCHEM_LOGP>
-1.4622939093333327

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
610.4744

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451071101552971

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433959692688544

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868351807093944

>  <JCHEM_POLAR_SURFACE_AREA>
282.59

>  <JCHEM_REFRACTIVITY>
135.61159999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.45e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylate

>  <IUPAC_name>
(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl (2S.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylate

>  <mass>
610.47

>  <empirical_formula>
C26H26O17

>  <atomic_composition_%w>
C (51.15%) - H (4.29%) - O (44.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
288.07

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-1.46

>  <topological_PSA>
282.59

>  <molecular_polarizability>
53.65

>  <molecular_polarizability_avg>
54.97

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC(=O)[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.46
1.00	-1.46
2.00	-1.46
3.00	-1.46
4.00	-1.46
5.00	-1.48
6.00	-1.60
7.00	-2.13
8.00	-3.07
9.00	-4.28
10.00	-5.89
11.00	-7.33
12.00	-8.40
13.00	-10.62
14.00	-14.03

>  <Balaba_index>
1.20

>  <Harary_index>
207.22

>  <hyper_Wiener_index>
31635

>  <Platt_index>
196

>  <Randic_index>
23.42

>  <Szeged_index>
9917

>  <Wiener_index>
6306

>  <Wiener_polarity>
82

>  <vdwaals_surface_area>
717.56

>  <Accessible_Surface_Area>
628.79

>  <ASA_positive>
441.89

>  <ASA_negative>
186.90

>  <ASA_hydrophobic>
302.46

>  <ASA_polar>
326.33

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.78
11.00	-4.17
12.00	-5.11
13.00	-6.59
14.00	-7.96

>  <isoelectric_point>
1.86

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.27
7.00	32.82
8.00	33.26
9.00	34.17
10.00	34.87
11.00	35.17
12.00	36.21
13.00	38.07
14.00	39.03

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.73
7.00	9.18
8.00	8.74
9.00	7.83
10.00	7.13
11.00	6.83
12.00	5.79
13.00	3.93
14.00	2.97

>  <refractivity>
135.61

>  <resonant_structures>
200

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
69

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
113.98

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
86.93

>  <minimal_proj_radius>
7.09

$$$$
PE000303
  Mrv0541 05091613202D          

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   -3.8790    0.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951   -0.6616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 40  1  0  0  0  0
 14 20  1  0  0  0  0
 10 28  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
 23 45  1  6  0  0  0
 24 46  1  1  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 27 49  1  6  0  0  0
 35 50  1  1  0  0  0
 36 51  1  6  0  0  0
 37 52  1  1  0  0  0
 38 53  1  1  0  0  0
 39 54  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000303

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7.9.16.18-19.21-24.27-33.35-38H.8H2.1-2H3/t9-.16+.18-.19+.21+.22-.23+.24+.27-.28-/m0/s1

>  <INCHI_KEY>
InChIKey=NEJKEXUJCSYMCC-PXBUXKMDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.44606778428565

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
624.169034976

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H32O16

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.10

>  <JCHEM_LOGP>
-1.2200993666666664

>  <ALOGPS_LOGS>
-2.39

>  <JCHEM_MASS>
624.5441

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.097342088805336

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.223402153692817

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

>  <JCHEM_POLAR_SURFACE_AREA>
254.51999999999995

>  <JCHEM_REFRACTIVITY>
144.35850000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.53e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
624.54

>  <empirical_formula>
C28H32O16

>  <atomic_composition_%w>
C (53.85%) - H (5.16%) - O (40.99%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
329.24

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
9

>  <logP>
-1.22

>  <topological_PSA>
254.52

>  <molecular_polarizability>
57.17

>  <molecular_polarizability_avg>
60.53

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.22
1.00	-1.22
2.00	-1.22
3.00	-1.22
4.00	-1.22
5.00	-1.22
6.00	-1.22
7.00	-1.25
8.00	-1.43
9.00	-2.27
10.00	-3.77
11.00	-5.01
12.00	-5.81
13.00	-7.50
14.00	-10.76

>  <Balaba_index>
1.36

>  <Harary_index>
214.03

>  <hyper_Wiener_index>
34172

>  <Platt_index>
204

>  <Randic_index>
24.26

>  <Szeged_index>
11458

>  <Wiener_index>
6716

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
786.71

>  <Accessible_Surface_Area>
763.06

>  <ASA_positive>
559.28

>  <ASA_negative>
203.78

>  <ASA_hydrophobic>
456.23

>  <ASA_polar>
306.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.07
8.00	-0.46
9.00	-1.35
10.00	-1.91
11.00	-2.18
12.00	-3.16
13.00	-4.88
14.00	-6.44

>  <isoelectric_point>
2.75

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.01
7.00	32.06
8.00	32.42
9.00	33.32
10.00	33.90
11.00	34.11
12.00	34.83
13.00	36.50
14.00	38.00

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.94
8.00	8.58
9.00	7.68
10.00	7.10
11.00	6.89
12.00	6.17
13.00	4.50
14.00	3.00

>  <refractivity>
144.36

>  <resonant_structures>
200

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;1;1;1;0;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
150.42

>  <maximal_proj_radius>
9.72

>  <minimal_proj_area>
79.63

>  <minimal_proj_radius>
6.59

$$$$
5318648
  Mrv0541 05091613212D          

 33 36  0  0  1  0            999 V2000
    4.9038   -1.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -3.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8239   -2.3992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5690   -1.6146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1339   -3.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983   -3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 18  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000304

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-8(23)19-17(28)18(29)22(32-19)33-21-16(27)15-12(26)6-10(24)7-14(15)31-20(21)9-3-4-11(25)13(5-9)30-2/h3-8.17-19.22-26.28-29H.1-2H3/t8?.17-.18+.19-.22-/m0/s1

>  <INCHI_KEY>
InChIKey=VCUKTRIKOSSHLY-HMMBGAFDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.46802917391528

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
462.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O11

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S)-3.4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.68

>  <JCHEM_LOGP>
1.0479687266666664

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
462.4035

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.762937827564038

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132888678188

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.055701239772265

>  <JCHEM_POLAR_SURFACE_AREA>
175.37

>  <JCHEM_REFRACTIVITY>
112.2141

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S)-3.4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S)-3.4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <mass>
462.40

>  <empirical_formula>
C22H22O11

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
213.51

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
1.05

>  <topological_PSA>
175.37

>  <molecular_polarizability>
43.39

>  <molecular_polarizability_avg>
44.47

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@@H](C(C)O)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	1.05
1.00	1.05
2.00	1.05
3.00	1.05
4.00	1.05
5.00	1.03
6.00	0.91
7.00	0.39
8.00	-0.49
9.00	-1.48
10.00	-2.98
11.00	-4.54
12.00	-5.38
13.00	-6.16
14.00	-7.51

>  <Balaba_index>
1.54

>  <Harary_index>
143.17

>  <hyper_Wiener_index>
11747

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
4778

>  <Wiener_index>
2940

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
581.06

>  <Accessible_Surface_Area>
621.46

>  <ASA_positive>
446.93

>  <ASA_negative>
174.53

>  <ASA_hydrophobic>
384.99

>  <ASA_polar>
236.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.17
9.00	-1.99
10.00	-2.80
11.00	-3.03
12.00	-3.37
13.00	-4.04
14.00	-4.88

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.80
8.00	23.13
9.00	23.92
10.00	24.80
11.00	25.03
12.00	25.36
13.00	25.99
14.00	26.78

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.20
8.00	4.87
9.00	4.08
10.00	3.20
11.00	2.97
12.00	2.64
13.00	2.01
14.00	1.22

>  <refractivity>
112.21

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
55

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.42

>  <maximal_proj_radius>
7.45

>  <minimal_proj_area>
71.98

>  <minimal_proj_radius>
6.49

$$$$
PE000305
  Mrv0541 05091613222D          

 33 36  0  0  0  0            999 V2000
   -3.2148   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000305

>  <SMILES>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6.14-16.19.21-24.26-28H.(H.29.30)

>  <INCHI_KEY>
InChIKey=FNTJVYCFNVUBOL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.38708742278287

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
462.07982604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O12

>  <JCHEM_IUPAC>
6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.40

>  <JCHEM_LOGP>
0.47900456366666666

>  <ALOGPS_LOGS>
-2.37

>  <JCHEM_MASS>
462.3604

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.433973515846841

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7116471559069595

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480420305

>  <JCHEM_POLAR_SURFACE_AREA>
203.44

>  <JCHEM_REFRACTIVITY>
107.16199999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.96e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
462.36

>  <empirical_formula>
C21H18O12

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
202.58

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.48

>  <topological_PSA>
203.44

>  <molecular_polarizability>
41.51

>  <molecular_polarizability_avg>
42.39

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=O

>  <logD>
0.00	0.48
1.00	0.47
2.00	0.40
3.00	0.01
4.00	-0.83
5.00	-1.80
6.00	-2.75
7.00	-3.65
8.00	-4.65
9.00	-5.87
10.00	-7.49
11.00	-8.90
12.00	-9.59
13.00	-10.46
14.00	-12.07

>  <Balaba_index>
1.54

>  <Harary_index>
143.60

>  <hyper_Wiener_index>
11650

>  <Platt_index>
108

>  <Randic_index>
15.58

>  <Szeged_index>
5040

>  <Wiener_index>
2926

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
538.87

>  <Accessible_Surface_Area>
550.28

>  <ASA_positive>
348.84

>  <ASA_negative>
201.43

>  <ASA_hydrophobic>
266.02

>  <ASA_polar>
284.25

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.66
4.00	-0.95
5.00	-1.03
6.00	-1.27
7.00	-1.83
8.00	-2.29
9.00	-3.16
10.00	-3.84
11.00	-4.05
12.00	-4.44
13.00	-5.30
14.00	-6.05

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.02
2.00	24.16
3.00	24.66
4.00	24.95
5.00	25.03
6.00	25.27
7.00	25.82
8.00	26.27
9.00	27.18
10.00	27.86
11.00	28.04
12.00	28.41
13.00	29.23
14.00	29.99

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.98
2.00	6.84
3.00	6.34
4.00	6.05
5.00	5.97
6.00	5.73
7.00	5.18
8.00	4.73
9.00	3.82
10.00	3.14
11.00	2.96
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
107.16

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;2;2;1;0;1;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
108.96

>  <maximal_proj_radius>
7.55

>  <minimal_proj_area>
63.22

>  <minimal_proj_radius>
6.33

$$$$
6455477
  Mrv0541 05091613232D          

 34 37  0  0  1  0            999 V2000
   10.0067    0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 11 34  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000306

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6.14.16.18.20.22-26.28-30H.7H2.1H3/t14-.16-.18+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=YCUNOXSUHVGZRI-XMHBHJPISA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.10946355650064

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.49

>  <JCHEM_LOGP>
0.03412542666666665

>  <ALOGPS_LOGS>
-2.65

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.784768919121278

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.078983637953176

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

>  <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

>  <JCHEM_REFRACTIVITY>
113.4889

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.07e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
247.10

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.03

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.08

>  <molecular_polarizability_avg>
46.11

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.03
3.00	0.03
4.00	0.03
5.00	0.03
6.00	0.03
7.00	-0.00
8.00	-0.25
9.00	-1.22
10.00	-2.92
11.00	-4.73
12.00	-6.25
13.00	-8.05
14.00	-10.34

>  <Balaba_index>
1.36

>  <Harary_index>
146.02

>  <hyper_Wiener_index>
16041

>  <Platt_index>
110

>  <Randic_index>
16.15

>  <Szeged_index>
6005

>  <Wiener_index>
3482

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
591.40

>  <Accessible_Surface_Area>
633.78

>  <ASA_positive>
448.20

>  <ASA_negative>
185.58

>  <ASA_hydrophobic>
353.33

>  <ASA_polar>
280.45

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.56
9.00	-1.51
10.00	-2.39
11.00	-2.96
12.00	-3.46
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
2.83

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.01
7.00	24.08
8.00	24.53
9.00	25.47
10.00	26.22
11.00	26.86
12.00	27.40
13.00	28.29
14.00	29.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.92
8.00	6.47
9.00	5.53
10.00	4.78
11.00	4.14
12.00	3.60
13.00	2.71
14.00	1.81

>  <refractivity>
113.49

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
127.61

>  <maximal_proj_radius>
9.49

>  <minimal_proj_area>
53.11

>  <minimal_proj_radius>
5.97

$$$$
5320835
  Mrv0541 05091613252D          

 44 48  0  0  1  0            999 V2000
    7.8089   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
 26  3  1  6  0  0  0
  3 30  1  0  0  0  0
 18  4  1  6  0  0  0
 19  5  1  1  0  0  0
 27  6  1  6  0  0  0
  6 31  1  0  0  0  0
 20  7  1  1  0  0  0
 21  8  1  6  0  0  0
 22  9  1  1  0  0  0
 24 10  1  1  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 32  1  0  0  0  0
 13 40  1  0  0  0  0
 14 35  1  0  0  0  0
 15 34  2  0  0  0  0
 16 41  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 28  1  6  0  0  0
 24 27  1  0  0  0  0
 25 29  1  6  0  0  0
 30 32  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000307

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5.14-15.17-18.20-23.26-34.36-39H.6-7H2/t14-.15-.17-.18-.20+.21+.22-.23-.26-.27+/m1/s1

>  <INCHI_KEY>
InChIKey=RPVIQWDFJPYNJM-DEFKTLOSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.01485673888472

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.80

>  <JCHEM_LOGP>
-2.412903389333334

>  <ALOGPS_LOGS>
-2.13

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.901292203162443

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.436694781799243

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

>  <JCHEM_POLAR_SURFACE_AREA>
285.75

>  <JCHEM_REFRACTIVITY>
141.41989999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.59e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
345.34

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-2.41

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.99

>  <molecular_polarizability_avg>
59.01

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.41
1.00	-2.41
2.00	-2.41
3.00	-2.41
4.00	-2.41
5.00	-2.43
6.00	-2.55
7.00	-3.07
8.00	-3.94
9.00	-4.82
10.00	-6.20
11.00	-7.83
12.00	-9.00
13.00	-10.64
14.00	-13.52

>  <Balaba_index>
1.32

>  <Harary_index>
212.53

>  <hyper_Wiener_index>
36345

>  <Platt_index>
144

>  <Randic_index>
20.85

>  <Szeged_index>
11620

>  <Wiener_index>
6899

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
760.11

>  <Accessible_Surface_Area>
716.78

>  <ASA_positive>
515.26

>  <ASA_negative>
201.52

>  <ASA_hydrophobic>
351.22

>  <ASA_polar>
365.56

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.80
8.00	-1.10
9.00	-1.73
10.00	-2.67
11.00	-3.16
12.00	-4.19
13.00	-5.99
14.00	-7.71

>  <isoelectric_point>
1.99

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.04
6.00	34.27
7.00	34.80
8.00	35.09
9.00	35.76
10.00	36.72
11.00	37.08
12.00	37.78
13.00	39.22
14.00	40.55

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.20
8.00	9.91
9.00	9.24
10.00	8.28
11.00	7.92
12.00	7.22
13.00	5.78
14.00	4.45

>  <refractivity>
141.42

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;1;1;1;1;1;1;2;2;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
153.86

>  <maximal_proj_radius>
9.01

>  <minimal_proj_area>
83.64

>  <minimal_proj_radius>
7.99

$$$$
PE000308
  Mrv0541 05091613262D          

 44 48  0  0  0  0            999 V2000
    1.7868   -4.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    3.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    3.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    4.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000308

>  <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5.7.14.16.18.20-23.26-34.36-39H.6H2.1H3

>  <INCHI_KEY>
InChIKey=QCIILLDRJZPUDI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.60779790155647

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.23

>  <JCHEM_LOGP>
-1.1723262966666663

>  <ALOGPS_LOGS>
-2.15

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.077416869682787

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092032258092

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937011235

>  <JCHEM_POLAR_SURFACE_AREA>
285.74999999999994

>  <JCHEM_REFRACTIVITY>
142.12600000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.45e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-3-[(3.4.5-trihydroxy-6-{[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
296.54

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-1.17

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.98

>  <molecular_polarizability_avg>
58.61

>  <rotatable_bonds>
6

>  <SMILES_format>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-1.17
1.00	-1.17
2.00	-1.17
3.00	-1.17
4.00	-1.17
5.00	-1.19
6.00	-1.31
7.00	-1.86
8.00	-2.92
9.00	-4.34
10.00	-5.94
11.00	-7.34
12.00	-8.74
13.00	-10.86
14.00	-13.70

>  <Balaba_index>
1.34

>  <Harary_index>
213.53

>  <hyper_Wiener_index>
34862

>  <Platt_index>
146

>  <Randic_index>
20.69

>  <Szeged_index>
11061

>  <Wiener_index>
6777

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
759.97

>  <Accessible_Surface_Area>
701.16

>  <ASA_positive>
483.16

>  <ASA_negative>
218.01

>  <ASA_hydrophobic>
356.16

>  <ASA_polar>
345.00

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.29
7.00	-0.92
8.00	-1.71
9.00	-2.64
10.00	-3.01
11.00	-3.44
12.00	-5.00
13.00	-7.33
14.00	-9.08

>  <isoelectric_point>
1.82

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.04
6.00	34.28
7.00	34.86
8.00	35.48
9.00	36.33
10.00	36.96
11.00	37.54
12.00	38.57
13.00	39.90
14.00	41.15

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.72
7.00	10.14
8.00	9.52
9.00	8.67
10.00	8.04
11.00	7.46
12.00	6.43
13.00	5.10
14.00	3.85

>  <refractivity>
142.13

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;1;1;1;1;2;2;1;0;0;1;1;1;0;1;1;0;1;1;0;0;1;1;0;1;1;0;0;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
143.98

>  <maximal_proj_radius>
9.03

>  <minimal_proj_area>
85.58

>  <minimal_proj_radius>
7.18

$$$$
5281672
  Mrv0541 05091613272D          

 23 25  0  0  0  0            999 V2000
    5.2223    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000309

>  <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4.16-20.22H

>  <INCHI_KEY>
InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.467314593504415

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
318.037567296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O8

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.66

>  <JCHEM_LOGP>
1.8527341423333332

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
318.2351

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.606887183876487

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433059029268736

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.050760199655586

>  <JCHEM_POLAR_SURFACE_AREA>
147.68

>  <JCHEM_REFRACTIVITY>
78.8431

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.01e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
myricetin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <mass>
318.24

>  <empirical_formula>
C15H10O8

>  <atomic_composition_%w>
C (56.61%) - H (3.17%) - O (40.22%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
123.17

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.85

>  <topological_PSA>
147.68

>  <molecular_polarizability>
29.09

>  <molecular_polarizability_avg>
29.47

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1

>  <logD>
0.00	1.85
1.00	1.85
2.00	1.85
3.00	1.85
4.00	1.85
5.00	1.84
6.00	1.72
7.00	1.16
8.00	0.07
9.00	-1.40
10.00	-3.17
11.00	-5.10
12.00	-6.99
13.00	-8.74
14.00	-9.87

>  <Balaba_index>
1.69

>  <Harary_index>
85.02

>  <hyper_Wiener_index>
3638

>  <Platt_index>
76

>  <Randic_index>
10.79

>  <Szeged_index>
2048

>  <Wiener_index>
1104

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
358.89

>  <Accessible_Surface_Area>
439.45

>  <ASA_positive>
271.44

>  <ASA_negative>
168.01

>  <ASA_hydrophobic>
175.61

>  <ASA_polar>
263.84

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.90
8.00	-1.64
9.00	-2.71
10.00	-3.62
11.00	-4.01
12.00	-4.40
13.00	-5.17
14.00	-5.81

>  <isoelectric_point>
1.83

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.04
6.00	16.27
7.00	16.87
8.00	17.53
9.00	18.40
10.00	19.29
11.00	20.15
12.00	20.80
13.00	21.00
14.00	21.16

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.13
8.00	4.47
9.00	3.60
10.00	2.71
11.00	1.85
12.00	1.20
13.00	1.00
14.00	0.84

>  <refractivity>
78.84

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.27

>  <maximal_proj_radius>
7.16

>  <minimal_proj_area>
37.20

>  <minimal_proj_radius>
4.48

$$$$
5281670
  Mrv0541 05091613282D          

 22 24  0  0  0  0            999 V2000
    5.6654    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000310

>  <SMILES>
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5.16-19.21H

>  <INCHI_KEY>
InChIKey=YXOLAZRVSSWPPT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.38274798894975

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
302.042652674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O7

>  <JCHEM_IUPAC>
2-(2.4-dihydroxyphenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
2.156299464

>  <ALOGPS_LOGS>
-3.00

>  <JCHEM_MASS>
302.2357

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.551533030802117

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.428465898455791

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.063175207638122

>  <JCHEM_POLAR_SURFACE_AREA>
127.45

>  <JCHEM_REFRACTIVITY>
76.86220000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.05e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
osage orange

>  <IUPAC_name>
2-(2.4-dihydroxyphenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <mass>
302.24

>  <empirical_formula>
C15H10O7

>  <atomic_composition_%w>
C (59.61%) - H (3.33%) - O (37.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
110.72

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.16

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.42

>  <molecular_polarizability_avg>
28.38

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.16
3.00	2.16
4.00	2.15
5.00	2.14
6.00	2.02
7.00	1.45
8.00	0.31
9.00	-1.29
10.00	-3.36
11.00	-5.38
12.00	-6.85
13.00	-7.94
14.00	-8.91

>  <Balaba_index>
1.76

>  <Harary_index>
79.70

>  <hyper_Wiener_index>
3107

>  <Platt_index>
72

>  <Randic_index>
10.38

>  <Szeged_index>
1820

>  <Wiener_index>
973

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
348.20

>  <Accessible_Surface_Area>
428.37

>  <ASA_positive>
277.90

>  <ASA_negative>
150.47

>  <ASA_hydrophobic>
207.91

>  <ASA_polar>
220.46

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.29
7.00	-0.93
8.00	-1.76
9.00	-3.03
10.00	-4.29
11.00	-4.88
12.00	-4.99
13.00	-5.00
14.00	-5.00

>  <isoelectric_point>
1.81

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.04
6.00	14.28
7.00	14.90
8.00	15.62
9.00	16.61
10.00	17.68
11.00	18.21
12.00	18.77
13.00	18.97
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.96
6.00	4.72
7.00	4.10
8.00	3.38
9.00	2.39
10.00	1.32
11.00	0.79
12.00	0.23
13.00	0.03
14.00	0.00

>  <refractivity>
76.86

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.77

>  <maximal_proj_radius>
6.99

>  <minimal_proj_area>
38.37

>  <minimal_proj_radius>
4.53

$$$$
25201489
  Mrv0541 05091613292D          

 22 24  0  0  0  0            999 V2000
    5.2223    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1347    0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  1   4  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000311

>  <SMILES>
COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7.17-18.20H.1H3/p-1

>  <INCHI_KEY>
InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYSA-M

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.39292676538263

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
299.055563084

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C16H11O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate

>  <ALOGPS_LOGP>
2.76

>  <JCHEM_LOGP>
2.6057588416666664

>  <ALOGPS_LOGS>
-3.41

>  <JCHEM_MASS>
299.2549

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.056619728018882

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.444929813531017

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.887559034881929

>  <JCHEM_POLAR_SURFACE_AREA>
99.05000000000001

>  <JCHEM_REFRACTIVITY>
89.91390000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.24e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
kaempferide

>  <IUPAC_name>
5.7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate

>  <mass>
299.25

>  <empirical_formula>
C16H11O6

>  <atomic_composition_%w>
C (64.22%) - H (3.7%) - O (32.08%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
151.35

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.61

>  <topological_PSA>
99.05

>  <molecular_polarizability>
29.39

>  <molecular_polarizability_avg>
29.39

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.61
1.00	2.61
2.00	2.61
3.00	2.61
4.00	2.60
5.00	2.59
6.00	2.47
7.00	1.95
8.00	1.08
9.00	0.20
10.00	-1.01
11.00	-2.60
12.00	-3.89
13.00	-4.74
14.00	-5.08

>  <Balaba_index>
1.69

>  <Harary_index>
78.44

>  <hyper_Wiener_index>
3449

>  <Platt_index>
70

>  <Randic_index>
10.51

>  <Szeged_index>
1891

>  <Wiener_index>
1018

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
371.26

>  <Accessible_Surface_Area>
489.71

>  <ASA_positive>
320.58

>  <ASA_negative>
169.13

>  <ASA_hydrophobic>
324.38

>  <ASA_polar>
165.33

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.27
7.00	-0.80
8.00	-1.12
9.00	-1.75
10.00	-2.61
11.00	-2.95
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.92

>  <H_bonds_acceptors_multiplicity>
13

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.03
6.00	12.26
7.00	12.80
8.00	13.10
9.00	13.68
10.00	14.51
11.00	14.93
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.74
7.00	2.20
8.00	1.90
9.00	1.32
10.00	0.49
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
89.91

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
86.42

>  <maximal_proj_radius>
7.75

>  <minimal_proj_area>
37.89

>  <minimal_proj_radius>
4.80

$$$$
5491408
  Mrv0541 05091613302D          

 34 37  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000312

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4.12.15.17-18.21-28.30-31H.5H2/t12-.15+.17+.18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=FOHXFLPXBUAOJM-MGMURXEASA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.27216761502558

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
480.090390726

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O13

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.49

>  <JCHEM_LOGP>
-0.44840061766666717

>  <ALOGPS_LOGS>
-2.32

>  <JCHEM_MASS>
480.3757

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.077433849564539

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092421833157

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648395395250552

>  <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

>  <JCHEM_REFRACTIVITY>
111.25639999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.31e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <mass>
480.38

>  <empirical_formula>
C21H20O13

>  <atomic_composition_%w>
C (52.51%) - H (4.2%) - O (43.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
228.74

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
-0.45

>  <topological_PSA>
226.83

>  <molecular_polarizability>
42.88

>  <molecular_polarizability_avg>
44.27

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <logD>
0.00	-0.45
1.00	-0.45
2.00	-0.45
3.00	-0.45
4.00	-0.45
5.00	-0.46
6.00	-0.59
7.00	-1.14
8.00	-2.20
9.00	-3.61
10.00	-5.21
11.00	-6.60
12.00	-7.89
13.00	-9.62
14.00	-11.98

>  <Balaba_index>
1.52

>  <Harary_index>
150.66

>  <hyper_Wiener_index>
12503

>  <Platt_index>
112

>  <Randic_index>
16.03

>  <Szeged_index>
5417

>  <Wiener_index>
3134

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
563.77

>  <Accessible_Surface_Area>
574.09

>  <ASA_positive>
393.09

>  <ASA_negative>
181.00

>  <ASA_hydrophobic>
251.02

>  <ASA_polar>
323.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.87
8.00	-1.49
9.00	-2.28
10.00	-2.88
11.00	-3.29
12.00	-4.41
13.00	-6.02
14.00	-7.23

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.04
6.00	26.28
7.00	26.86
8.00	27.48
9.00	28.33
10.00	28.96
11.00	29.51
12.00	30.33
13.00	31.40
14.00	32.64

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.72
7.00	8.14
8.00	7.52
9.00	6.67
10.00	6.04
11.00	5.49
12.00	4.67
13.00	3.60
14.00	2.36

>  <refractivity>
111.26

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
111.83

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
67.54

>  <minimal_proj_radius>
6.17

$$$$
5486615
  Mrv0541 05091613312D          

 34 37  0  0  1  0            999 V2000
    4.2364    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -3.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    0.7140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    2.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364    1.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000313

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4.12.15.17.19.21-27.29-31H.5H2/t12-.15-.17+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=ZJYAVUPWMNHHEU-GFOOFYSOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.60043687664666

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
480.090390726

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O13

>  <JCHEM_IUPAC>
2-(3.4-dihydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.44

>  <JCHEM_LOGP>
-0.41533395100000037

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
480.3757

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.791441951777046

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.441442029174809

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953659570156

>  <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

>  <JCHEM_REFRACTIVITY>
110.98749999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.5.7-trihydroxychromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.5.7-trihydroxy-4H-chromen-4-one

>  <mass>
480.38

>  <empirical_formula>
C21H20O13

>  <atomic_composition_%w>
C (52.51%) - H (4.2%) - O (43.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
243.61

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
-0.42

>  <topological_PSA>
226.83

>  <molecular_polarizability>
42.88

>  <molecular_polarizability_avg>
44.60

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.42
1.00	-0.42
2.00	-0.42
3.00	-0.42
4.00	-0.42
5.00	-0.43
6.00	-0.55
7.00	-1.08
8.00	-2.01
9.00	-3.20
10.00	-4.95
11.00	-7.08
12.00	-8.83
13.00	-10.87
14.00	-13.74

>  <Balaba_index>
1.40

>  <Harary_index>
147.76

>  <hyper_Wiener_index>
14978

>  <Platt_index>
112

>  <Randic_index>
16.03

>  <Szeged_index>
5769

>  <Wiener_index>
3376

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
565.64

>  <Accessible_Surface_Area>
572.76

>  <ASA_positive>
383.35

>  <ASA_negative>
189.41

>  <ASA_hydrophobic>
244.09

>  <ASA_polar>
328.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.31
9.00	-2.23
10.00	-3.36
11.00	-4.00
12.00	-4.65
13.00	-6.02
14.00	-7.23

>  <isoelectric_point>
2.01

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.00
3.00	26.00
4.00	26.00
5.00	26.03
6.00	26.27
7.00	26.82
8.00	27.25
9.00	28.15
10.00	29.19
11.00	29.90
12.00	30.49
13.00	31.74
14.00	32.91

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.97
6.00	8.73
7.00	8.18
8.00	7.75
9.00	6.85
10.00	5.81
11.00	5.10
12.00	4.51
13.00	3.26
14.00	2.09

>  <refractivity>
110.99

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
128.00

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
59.39

>  <minimal_proj_radius>
6.05

$$$$
PE000314
  Mrv0541 05091613322D          

 51 55  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2841   -2.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515   -3.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6966   -4.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8716   -4.2290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6166   -3.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3866   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1815   -4.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7361   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3492   -3.7415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -3.9835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -4.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495   -4.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -3.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 38 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 24 43  1  6  0  0  0
 25 44  1  1  0  0  0
 26 45  1  6  0  0  0
 27 46  1  1  0  0  0
 28 47  1  6  0  0  0
 35 48  1  6  0  0  0
 36 49  1  6  0  0  0
 37 50  1  1  0  0  0
 38 51  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000314

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-17(32)21(36)25(40-14)38-7-15-18(33)20(35)22(37)26(41-15)42-24-19(34)16-12(31)4-9(28)5-13(16)39-23(24)8-1-2-10(29)11(30)3-8/h1-5.14-15.17-18.20-22.25-33.35-37H.6-7H2/t14-.15-.17+.18-.20+.21-.22-.25-.26+/m1/s1

>  <INCHI_KEY>
InChIKey=ZFGBNYDDAJMWAZ-DGBSRBSYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.43705354158395

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
596.137734848

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O16

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.08

>  <JCHEM_LOGP>
-1.2853359996666662

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
596.4909

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451079504195285

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961191812236

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678956693701143

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
135.72629999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.65e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
596.49

>  <empirical_formula>
C26H28O16

>  <atomic_composition_%w>
C (52.35%) - H (4.73%) - O (42.92%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
293.97

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-1.29

>  <topological_PSA>
265.52

>  <molecular_polarizability>
53.48

>  <molecular_polarizability_avg>
56.15

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.29
1.00	-1.29
2.00	-1.29
3.00	-1.29
4.00	-1.29
5.00	-1.30
6.00	-1.42
7.00	-1.96
8.00	-2.89
9.00	-4.10
10.00	-5.71
11.00	-7.15
12.00	-8.20
13.00	-10.26
14.00	-13.49

>  <Balaba_index>
1.21

>  <Harary_index>
198.80

>  <hyper_Wiener_index>
30349

>  <Platt_index>
192

>  <Randic_index>
23.00

>  <Szeged_index>
9499

>  <Wiener_index>
6022

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
719.39

>  <Accessible_Surface_Area>
706.52

>  <ASA_positive>
501.20

>  <ASA_negative>
205.32

>  <ASA_hydrophobic>
353.12

>  <ASA_polar>
353.40

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.78
11.00	-4.15
12.00	-5.03
13.00	-6.48
14.00	-7.92

>  <isoelectric_point>
1.87

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.27
7.00	32.82
8.00	33.26
9.00	34.17
10.00	34.87
11.00	35.16
12.00	36.16
13.00	37.79
14.00	39.07

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.73
7.00	9.18
8.00	8.74
9.00	7.83
10.00	7.13
11.00	6.84
12.00	5.84
13.00	4.21
14.00	2.93

>  <refractivity>
135.73

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
70

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
137.57

>  <maximal_proj_radius>
8.36

>  <minimal_proj_area>
90.61

>  <minimal_proj_radius>
7.14

$$$$
PE000315
  Mrv0541 05091613342D          

 40 43  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  6  0  0  0
 25 31  1  1  0  0  0
 24 32  1  6  0  0  0
 29 34  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 24 36  1  1  0  0  0
 25 37  1  6  0  0  0
 26 38  1  1  0  0  0
 27 39  1  1  0  0  0
 28 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000315

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@]([H])(OC(C)=O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8.17.19.22-23.25-29.31H.1-2H3/t8-.17-.19+.22+.23-/m0/s1

>  <INCHI_KEY>
InChIKey=QYSPPPJDISHVRH-ZKLNTULWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.271049958605985

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
490.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O12

>  <JCHEM_IUPAC>
(2S.3R.4R.5R.6S)-2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4.5-dihydroxy-6-methyloxan-3-yl acetate

>  <ALOGPS_LOGP>
2.39

>  <JCHEM_LOGP>
1.3432000809999998

>  <ALOGPS_LOGS>
-2.63

>  <JCHEM_MASS>
490.4136

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.45118487257287

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433959479494483

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6129225728094427

>  <JCHEM_POLAR_SURFACE_AREA>
192.44

>  <JCHEM_REFRACTIVITY>
116.88329999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4R.5R.6S)-2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxochromen-3-yl]oxy}-4.5-dihydroxy-6-methyloxan-3-yl acetate

>  <IUPAC_name>
(2S.3R.4R.5R.6S)-2-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4.5-dihydroxy-6-methyloxan-3-yl acetate

>  <mass>
490.41

>  <empirical_formula>
C23H22O12

>  <atomic_composition_%w>
C (56.33%) - H (4.52%) - O (39.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
159.05

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
1.34

>  <topological_PSA>
192.44

>  <molecular_polarizability>
45.36

>  <molecular_polarizability_avg>
46.27

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@]([H])(OC(C)=O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.34
1.00	1.34
2.00	1.34
3.00	1.34
4.00	1.34
5.00	1.33
6.00	1.21
7.00	0.67
8.00	-0.26
9.00	-1.47
10.00	-3.08
11.00	-4.48
12.00	-5.27
13.00	-6.42
14.00	-8.23

>  <Balaba_index>
1.49

>  <Harary_index>
156.54

>  <hyper_Wiener_index>
13715

>  <Platt_index>
144

>  <Randic_index>
18.19

>  <Szeged_index>
5718

>  <Wiener_index>
3390

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
604.43

>  <Accessible_Surface_Area>
597.89

>  <ASA_positive>
415.43

>  <ASA_negative>
182.46

>  <ASA_hydrophobic>
350.40

>  <ASA_polar>
247.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.85
11.00	-3.11
12.00	-3.73
13.00	-4.67
14.00	-5.46

>  <isoelectric_point>
1.55

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.26
9.00	24.17
10.00	24.86
11.00	25.08
12.00	25.60
13.00	26.59
14.00	27.34

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.18
8.00	4.74
9.00	3.83
10.00	3.14
11.00	2.92
12.00	2.40
13.00	1.41
14.00	0.66

>  <refractivity>
116.88

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
124.72

>  <maximal_proj_radius>
7.60

>  <minimal_proj_area>
67.33

>  <minimal_proj_radius>
6.94

$$$$
5488283
  Mrv0541 05091613352D          

 32 35  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000316

>  <SMILES>
OC[C@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6.13.15.17-18.21-26.28-29H.7H2/t13-.15+.17+.18-.21?/m1/s1

>  <INCHI_KEY>
InChIKey=JPUKWEQWGBDDQB-HBDJNLTOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.372339247506375

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.52

>  <JCHEM_LOGP>
0.15873002566666658

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440204616220413

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338901551819285

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
107.29460000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.58e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
210.13

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.16

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.52

>  <molecular_polarizability_avg>
42.37

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

>  <logD>
0.00	0.16
1.00	0.16
2.00	0.16
3.00	0.16
4.00	0.16
5.00	0.14
6.00	0.02
7.00	-0.51
8.00	-1.45
9.00	-2.66
10.00	-4.28
11.00	-5.69
12.00	-6.39
13.00	-7.30
14.00	-9.03

>  <Balaba_index>
1.57

>  <Harary_index>
137.17

>  <hyper_Wiener_index>
10571

>  <Platt_index>
104

>  <Randic_index>
15.21

>  <Szeged_index>
4689

>  <Wiener_index>
2698

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
542.38

>  <Accessible_Surface_Area>
559.76

>  <ASA_positive>
387.97

>  <ASA_negative>
171.79

>  <ASA_hydrophobic>
304.79

>  <ASA_polar>
254.97

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.05
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.27
9.00	24.18
10.00	24.86
11.00	25.04
12.00	25.42
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.73
9.00	4.82
10.00	4.14
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
107.29

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.97

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
62.90

>  <minimal_proj_radius>
6.25

$$$$
5281616
  Mrv0541 05091613362D          

 20 22  0  0  0  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000317

>  <SMILES>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7.16-17.19H

>  <INCHI_KEY>
InChIKey=VCCRNZQBSJXYJD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.5355188055993

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-phenyl-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.39

>  <JCHEM_LOGP>
2.7634301073333334

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.076103502124822

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.44502712335153

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.877672895331391

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
72.90040000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.17e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
galangin

>  <IUPAC_name>
3.5.7-trihydroxy-2-phenyl-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
113.23

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.76

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.12

>  <molecular_polarizability_avg>
26.55

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1

>  <logD>
0.00	2.76
1.00	2.76
2.00	2.76
3.00	2.76
4.00	2.76
5.00	2.75
6.00	2.63
7.00	2.11
8.00	1.24
9.00	0.36
10.00	-0.83
11.00	-2.42
12.00	-3.71
13.00	-4.57
14.00	-4.92

>  <Balaba_index>
1.59

>  <Harary_index>
69.17

>  <hyper_Wiener_index>
2237

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1430

>  <Wiener_index>
747

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
326.16

>  <Accessible_Surface_Area>
419.22

>  <ASA_positive>
259.45

>  <ASA_negative>
159.76

>  <ASA_hydrophobic>
269.46

>  <ASA_polar>
149.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.27
7.00	-0.80
8.00	-1.11
9.00	-1.74
10.00	-2.61
11.00	-2.95
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.26
7.00	10.80
8.00	11.10
9.00	11.68
10.00	12.50
11.00	12.92
12.00	12.99
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.74
7.00	2.20
8.00	1.90
9.00	1.32
10.00	0.50
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
72.90

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
78.43

>  <maximal_proj_radius>
6.82

>  <minimal_proj_area>
36.90

>  <minimal_proj_radius>
4.24

$$$$
5281654
  Mrv0541 05091613372D          

 23 25  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000318

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6.17-19.21H.1H3

>  <INCHI_KEY>
InChIKey=IZQSVPBOUDKVDZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.579676047764913

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
316.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O7

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.96

>  <JCHEM_LOGP>
2.30219352

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
316.2623

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.894206657230341

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.442917828193798

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.954837655837035

>  <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

>  <JCHEM_REFRACTIVITY>
81.34450000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.49e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isorhamnetin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

>  <mass>
316.26

>  <empirical_formula>
C16H12O7

>  <atomic_composition_%w>
C (60.76%) - H (3.82%) - O (35.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.32

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.30

>  <topological_PSA>
116.45

>  <molecular_polarizability>
30.31

>  <molecular_polarizability_avg>
30.58

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.30
1.00	2.30
2.00	2.30
3.00	2.30
4.00	2.30
5.00	2.29
6.00	2.17
7.00	1.64
8.00	0.73
9.00	-0.36
10.00	-1.95
11.00	-3.92
12.00	-5.45
13.00	-6.51
14.00	-7.27

>  <Balaba_index>
1.66

>  <Harary_index>
84.33

>  <hyper_Wiener_index>
3764

>  <Platt_index>
74

>  <Randic_index>
10.92

>  <Szeged_index>
2064

>  <Wiener_index>
1122

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
385.00

>  <Accessible_Surface_Area>
483.84

>  <ASA_positive>
337.65

>  <ASA_negative>
146.20

>  <ASA_hydrophobic>
284.85

>  <ASA_polar>
198.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.22
9.00	-2.04
10.00	-3.19
11.00	-3.86
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <isoelectric_point>
1.89

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.03
6.00	14.27
7.00	14.81
8.00	15.20
9.00	16.02
10.00	16.96
11.00	17.67
12.00	17.96
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.73
7.00	3.19
8.00	2.80
9.00	1.98
10.00	1.04
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
81.34

>  <resonant_structures>
200

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
89.21

>  <maximal_proj_radius>
7.51

>  <minimal_proj_area>
39.94

>  <minimal_proj_radius>
4.33

$$$$
5282102
  Mrv0541 05091613392D          

 32 35  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 29  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000319

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6.13.15.17-18.21-26.28-29H.7H2/t13-.15-.17+.18-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=JPUKWEQWGBDDQB-QSOFNFLRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.475376886260285

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.52

>  <JCHEM_LOGP>
0.15873002566666658

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440204616220413

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4338901551819285

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
107.29460000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.58e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
astragalin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
215.54

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.16

>  <topological_PSA>
186.37

>  <molecular_polarizability>
41.52

>  <molecular_polarizability_avg>
42.48

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.16
1.00	0.16
2.00	0.16
3.00	0.16
4.00	0.16
5.00	0.14
6.00	0.02
7.00	-0.51
8.00	-1.45
9.00	-2.66
10.00	-4.28
11.00	-5.69
12.00	-6.39
13.00	-7.30
14.00	-9.03

>  <Balaba_index>
1.57

>  <Harary_index>
137.17

>  <hyper_Wiener_index>
10571

>  <Platt_index>
104

>  <Randic_index>
15.21

>  <Szeged_index>
4689

>  <Wiener_index>
2698

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
543.05

>  <Accessible_Surface_Area>
561.32

>  <ASA_positive>
387.08

>  <ASA_negative>
174.24

>  <ASA_hydrophobic>
302.36

>  <ASA_polar>
258.96

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.05
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.27
9.00	24.18
10.00	24.86
11.00	25.04
12.00	25.42
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.73
9.00	4.82
10.00	4.14
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
107.29

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.51

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
62.17

>  <minimal_proj_radius>
6.22

$$$$
5483905
  Mrv0541 05091613402D          

 42 46  0  0  1  0            999 V2000
    9.5604    0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540   -1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9894    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925   -0.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5541    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9798    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120    2.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2892   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2797   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2829   -1.3181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2733    1.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2702    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8508   -0.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5700   -1.7333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9831    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6991    1.9874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7023    1.1624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5732   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4183    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 19  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
 21  5  1  1  0  0  0
  5 28  1  0  0  0  0
 18  6  1  6  0  0  0
 20  7  1  6  0  0  0
 23  8  1  6  0  0  0
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 10 26  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 23  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
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 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
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 37 38  2  0  0  0  0
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 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000320

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7.9.15.17-18.20-21.23.25-32.34-37H.8H2.1H3/t9-.15+.17-.18+.20+.21-.23+.25+.26-.27+/m0/s1

>  <INCHI_KEY>
InChIKey=ZEJXENDZTYVXDP-CSJHBIPPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.97966424372022

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
594.15847029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O15

>  <JCHEM_IUPAC>
7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3.5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.19

>  <JCHEM_LOGP>
-0.5321289866666661

>  <ALOGPS_LOGS>
-2.32

>  <JCHEM_MASS>
594.5181

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.714026460962922

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.005580367573787

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
137.89529999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.86e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3.5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
7-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3.5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
594.52

>  <empirical_formula>
C27H30O15

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
321.40

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.53

>  <topological_PSA>
245.29

>  <molecular_polarizability>
54.61

>  <molecular_polarizability_avg>
57.97

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.53
1.00	-0.53
2.00	-0.53
3.00	-0.53
4.00	-0.53
5.00	-0.53
6.00	-0.54
7.00	-0.57
8.00	-0.87
9.00	-1.98
10.00	-3.77
11.00	-5.46
12.00	-6.89
13.00	-9.05
14.00	-12.30

>  <Balaba_index>
1.19

>  <Harary_index>
198.69

>  <hyper_Wiener_index>
31097

>  <Platt_index>
138

>  <Randic_index>
19.90

>  <Szeged_index>
10118

>  <Wiener_index>
6082

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
741.06

>  <Accessible_Surface_Area>
720.87

>  <ASA_positive>
487.72

>  <ASA_negative>
233.16

>  <ASA_hydrophobic>
408.45

>  <ASA_polar>
312.43

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.87
9.00	-2.03
10.00	-2.79
11.00	-3.08
12.00	-3.70
13.00	-5.19
14.00	-6.83

>  <isoelectric_point>
2.75

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.09
8.00	30.62
9.00	31.64
10.00	32.30
11.00	32.91
12.00	33.55
13.00	34.94
14.00	36.37

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.91
8.00	8.38
9.00	7.36
10.00	6.70
11.00	6.09
12.00	5.45
13.00	4.06
14.00	2.63

>  <refractivity>
137.90

>  <resonant_structures>
200

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
150.13

>  <maximal_proj_radius>
10.23

>  <minimal_proj_area>
80.19

>  <minimal_proj_radius>
6.85

$$$$
PE000321
  Mrv0541 05091613422D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000321

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7.10.16-17.19-21.23-27.29.31-40.42-46H.8-9H2.1H3/t10-.16+.17+.19-.20+.21-.23-.24-.25+.26+.27+.29+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=MFIXKYXSBNIMPX-CHLFRWFTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
70.9546672916795

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
756.21129372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.59

>  <JCHEM_LOGP>
-2.336031298999999

>  <ALOGPS_LOGS>
-1.93

>  <JCHEM_MASS>
756.6587

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440101121778923

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468

>  <JCHEM_POLAR_SURFACE_AREA>
324.44

>  <JCHEM_REFRACTIVITY>
170.57750000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
8.88e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
756.66

>  <empirical_formula>
C33H40O20

>  <atomic_composition_%w>
C (52.38%) - H (5.33%) - O (42.29%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
422.83

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
12

>  <logP>
-2.34

>  <topological_PSA>
324.44

>  <molecular_polarizability>
68.41

>  <molecular_polarizability_avg>
70.67

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <logD>
0.00	-2.34
1.00	-2.34
2.00	-2.34
3.00	-2.34
4.00	-2.34
5.00	-2.35
6.00	-2.47
7.00	-3.01
8.00	-3.95
9.00	-5.16
10.00	-6.78
11.00	-8.22
12.00	-9.19
13.00	-11.15
14.00	-14.49

>  <Balaba_index>
1.10

>  <Harary_index>
273.71

>  <hyper_Wiener_index>
74171

>  <Platt_index>
264

>  <Randic_index>
30.25

>  <Szeged_index>
18810

>  <Wiener_index>
11886

>  <Wiener_polarity>
103

>  <vdwaals_surface_area>
942.20

>  <Accessible_Surface_Area>
789.07

>  <ASA_positive>
566.93

>  <ASA_negative>
222.15

>  <ASA_hydrophobic>
442.16

>  <ASA_polar>
346.92

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.28
9.00	-2.11
10.00	-2.85
11.00	-3.35
12.00	-4.96
13.00	-7.37
14.00	-9.31

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.27
7.00	40.82
8.00	41.27
9.00	42.18
10.00	42.87
11.00	43.13
12.00	44.01
13.00	45.72
14.00	47.06

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.73
7.00	11.18
8.00	10.73
9.00	9.82
10.00	9.13
11.00	8.87
12.00	7.99
13.00	6.28
14.00	4.94

>  <refractivity>
170.58

>  <resonant_structures>
200

>  <number_of_bonds>
98

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
93

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
154.51

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
105.60

>  <minimal_proj_radius>
7.21

$$$$
PE000322
  Mrv0541 05091613442D          

 68 73  0  0  0  0            999 V2000
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   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9754   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9754   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8319   -4.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6898   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -7.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4984   -7.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6733   -7.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -7.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6734   -6.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4359   -7.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359   -7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1483   -7.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -5.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -3.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722   -7.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1367   -8.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -7.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -6.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
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 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
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 47 67  1  1  0  0  0
 48 68  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000322

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7.10.16-17.19-21.23-27.29.31-40.42-46H.8-9H2.1H3/t10-.16+.17+.19-.20+.21+.23-.24-.25+.26+.27+.29+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=MFIXKYXSBNIMPX-PBVGSPQASA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.23362655446775

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
756.21129372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.59

>  <JCHEM_LOGP>
-2.336031298999999

>  <ALOGPS_LOGS>
-1.93

>  <JCHEM_MASS>
756.6587

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440101121778923

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889124765395

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216345029468

>  <JCHEM_POLAR_SURFACE_AREA>
324.44

>  <JCHEM_REFRACTIVITY>
170.57750000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
8.88e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
756.66

>  <empirical_formula>
C33H40O20

>  <atomic_composition_%w>
C (52.38%) - H (5.33%) - O (42.29%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
406.94

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
12

>  <logP>
-2.34

>  <topological_PSA>
324.44

>  <molecular_polarizability>
68.41

>  <molecular_polarizability_avg>
71.52

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <logD>
0.00	-2.34
1.00	-2.34
2.00	-2.34
3.00	-2.34
4.00	-2.34
5.00	-2.35
6.00	-2.47
7.00	-3.01
8.00	-3.95
9.00	-5.16
10.00	-6.78
11.00	-8.22
12.00	-9.19
13.00	-11.15
14.00	-14.49

>  <Balaba_index>
1.10

>  <Harary_index>
273.71

>  <hyper_Wiener_index>
74171

>  <Platt_index>
264

>  <Randic_index>
30.25

>  <Szeged_index>
18810

>  <Wiener_index>
11886

>  <Wiener_polarity>
103

>  <vdwaals_surface_area>
942.95

>  <Accessible_Surface_Area>
787.45

>  <ASA_positive>
565.49

>  <ASA_negative>
221.96

>  <ASA_hydrophobic>
446.42

>  <ASA_polar>
341.03

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.28
9.00	-2.11
10.00	-2.85
11.00	-3.35
12.00	-4.96
13.00	-7.37
14.00	-9.31

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.27
7.00	40.82
8.00	41.27
9.00	42.18
10.00	42.87
11.00	43.13
12.00	44.01
13.00	45.72
14.00	47.06

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.73
7.00	11.18
8.00	10.73
9.00	9.82
10.00	9.13
11.00	8.87
12.00	7.99
13.00	6.28
14.00	4.94

>  <refractivity>
170.58

>  <resonant_structures>
200

>  <number_of_bonds>
98

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
93

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
169.04

>  <maximal_proj_radius>
10.12

>  <minimal_proj_area>
89.07

>  <minimal_proj_radius>
7.83

$$$$
5492482
  Mrv0541 05091613462D          

 54 59  0  0  1  0            999 V2000
    8.5234   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    3.0354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    5.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    4.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089   -3.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -3.5847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379   -2.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9524   -1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6668   -2.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6668   -3.1722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -3.5847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6655   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -4.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 22  1  1  6  0  0  0
 27  1  1  1  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 31  1  0  0  0  0
 25  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 37  1  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  1  0  0  0
 28  8  1  6  0  0  0
 29  9  1  1  0  0  0
 30 10  1  6  0  0  0
 33 11  1  6  0  0  0
 34 12  1  6  0  0  0
 37 13  1  6  0  0  0
 13 40  1  0  0  0  0
 36 14  1  1  0  0  0
 15 39  1  0  0  0  0
 16 41  1  0  0  0  0
 16 45  1  0  0  0  0
 17 42  2  0  0  0  0
 18 46  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 38  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  1  0  0  0
 32 33  1  0  0  0  0
 32 35  1  6  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 48  2  0  0  0  0
 44 49  1  0  0  0  0
 45 47  2  0  0  0  0
 46 50  1  0  0  0  0
 47 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 51  2  0  0  0  0
 52 54  2  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000323

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6.9.16-17.19-21.23-27.29.31-41.43-47H.7-8H2.1H3/t9-.16+.17+.19-.20+.21-.23-.24-.25+.26+.27+.29+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=XEFNBVWDOQCMSG-GJHFDJSNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.84438534674189

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
772.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O21

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.56

>  <JCHEM_LOGP>
-2.6395966206666657

>  <ALOGPS_LOGS>
-1.87

>  <JCHEM_MASS>
772.6581

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451038732965287

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960796034494

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010862

>  <JCHEM_POLAR_SURFACE_AREA>
344.67

>  <JCHEM_REFRACTIVITY>
172.55839999999984

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.04e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
772.66

>  <empirical_formula>
C33H40O21

>  <atomic_composition_%w>
C (51.3%) - H (5.22%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
401.10

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-2.64

>  <topological_PSA>
344.67

>  <molecular_polarizability>
69.09

>  <molecular_polarizability_avg>
72.92

>  <rotatable_bonds>
9

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

>  <logD>
0.00	-2.64
1.00	-2.64
2.00	-2.64
3.00	-2.64
4.00	-2.64
5.00	-2.64
6.00	-2.64
7.00	-2.64
8.00	-2.64
9.00	-2.64
10.00	-2.64
11.00	-2.64
12.00	-2.64
13.00	-2.64
14.00	-2.64

>  <Balaba_index>
1.09

>  <Harary_index>
281.65

>  <hyper_Wiener_index>
78148

>  <Platt_index>
178

>  <Randic_index>
25.51

>  <Szeged_index>
19697

>  <Wiener_index>
12444

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
955.02

>  <Accessible_Surface_Area>
842.84

>  <ASA_positive>
610.06

>  <ASA_negative>
232.78

>  <ASA_hydrophobic>
455.24

>  <ASA_polar>
387.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.86
8.00	-1.51
9.00	-2.49
10.00	-2.99
11.00	-3.55
12.00	-5.66
13.00	-8.33
14.00	-10.31

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.04
6.00	42.27
7.00	42.82
8.00	43.26
9.00	44.17
10.00	44.87
11.00	45.19
12.00	46.41
13.00	48.47
14.00	49.49

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.73
7.00	12.18
8.00	11.74
9.00	10.83
10.00	10.13
11.00	9.81
12.00	8.59
13.00	6.53
14.00	5.51

>  <refractivity>
172.56

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
168.92

>  <maximal_proj_radius>
9.85

>  <minimal_proj_area>
101.37

>  <minimal_proj_radius>
9.03

$$$$
PE000324
  Mrv0541 05091613482D          

 69 74  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9754   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5464   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8319   -4.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -5.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6898   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984   -6.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -7.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4984   -7.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6733   -7.8080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -7.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6734   -6.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4359   -7.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2608   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9109   -8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7359   -7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1483   -7.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -5.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8049   -4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -3.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722   -7.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1367   -8.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -7.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7996   -6.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8982   -6.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  6  0  0  0
 35 42  1  6  0  0  0
 36 43  1  1  0  0  0
 49 41  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 24 55  1  6  0  0  0
 25 56  1  1  0  0  0
 26 57  1  6  0  0  0
 27 58  1  1  0  0  0
 28 59  1  6  0  0  0
 35 60  1  1  0  0  0
 36 61  1  6  0  0  0
 37 62  1  1  0  0  0
 38 63  1  1  0  0  0
 39 64  1  6  0  0  0
 45 65  1  6  0  0  0
 46 66  1  1  0  0  0
 47 67  1  6  0  0  0
 48 68  1  1  0  0  0
 49 69  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000324

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6.9.16-17.19-21.23-27.29.31-41.43-47H.7-8H2.1H3/t9-.16+.17+.19-.20+.21+.23-.24-.25+.26+.27+.29+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=XEFNBVWDOQCMSG-DWTJFVCYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.07852205918779

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
772.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O21

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.56

>  <JCHEM_LOGP>
-2.6395966206666657

>  <ALOGPS_LOGS>
-1.87

>  <JCHEM_MASS>
772.6581

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451038732965287

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960796034494

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789566937010862

>  <JCHEM_POLAR_SURFACE_AREA>
344.67

>  <JCHEM_REFRACTIVITY>
172.5584

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.04e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
772.66

>  <empirical_formula>
C33H40O21

>  <atomic_composition_%w>
C (51.3%) - H (5.22%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
410.81

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-2.64

>  <topological_PSA>
344.67

>  <molecular_polarizability>
69.09

>  <molecular_polarizability_avg>
71.90

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

>  <logD>
0.00	-2.64
1.00	-2.64
2.00	-2.64
3.00	-2.64
4.00	-2.64
5.00	-2.64
6.00	-2.64
7.00	-2.64
8.00	-2.64
9.00	-2.64
10.00	-2.64
11.00	-2.64
12.00	-2.64
13.00	-2.64
14.00	-2.64

>  <Balaba_index>
1.09

>  <Harary_index>
281.65

>  <hyper_Wiener_index>
78148

>  <Platt_index>
268

>  <Randic_index>
30.66

>  <Szeged_index>
19697

>  <Wiener_index>
12444

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
953.14

>  <Accessible_Surface_Area>
805.33

>  <ASA_positive>
579.19

>  <ASA_negative>
226.14

>  <ASA_hydrophobic>
423.34

>  <ASA_polar>
381.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.86
8.00	-1.51
9.00	-2.49
10.00	-2.99
11.00	-3.55
12.00	-5.66
13.00	-8.33
14.00	-10.31

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.04
6.00	42.27
7.00	42.82
8.00	43.26
9.00	44.17
10.00	44.87
11.00	45.19
12.00	46.41
13.00	48.47
14.00	49.49

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.73
7.00	12.18
8.00	11.74
9.00	10.83
10.00	10.13
11.00	9.81
12.00	8.59
13.00	6.53
14.00	5.51

>  <refractivity>
172.56

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
158.38

>  <maximal_proj_radius>
9.43

>  <minimal_proj_area>
104.95

>  <minimal_proj_radius>
7.50

$$$$
5281691
  Mrv0541 05091613492D          

 23 25  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000325

>  <SMILES>
COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6.17-19.21H.1H3

>  <INCHI_KEY>
InChIKey=JGUZGNYPMHHYRK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.6203437184977

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
316.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-7-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
2.30219352

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
316.2623

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.727936088197904

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.023193319823111

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.955552333987904

>  <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

>  <JCHEM_REFRACTIVITY>
81.34450000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.50e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
rhamnetin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-7-methoxy-4H-chromen-4-one

>  <mass>
316.26

>  <empirical_formula>
C16H12O7

>  <atomic_composition_%w>
C (60.76%) - H (3.82%) - O (35.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.55

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.30

>  <topological_PSA>
116.45

>  <molecular_polarizability>
30.31

>  <molecular_polarizability_avg>
30.64

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.30
1.00	2.30
2.00	2.30
3.00	2.30
4.00	2.30
5.00	2.30
6.00	2.30
7.00	2.26
8.00	1.98
9.00	0.87
10.00	-0.99
11.00	-2.76
12.00	-3.96
13.00	-4.87
14.00	-5.35

>  <Balaba_index>
1.66

>  <Harary_index>
84.27

>  <hyper_Wiener_index>
3780

>  <Platt_index>
74

>  <Randic_index>
10.92

>  <Szeged_index>
2074

>  <Wiener_index>
1124

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
384.91

>  <Accessible_Surface_Area>
490.46

>  <ASA_positive>
338.41

>  <ASA_negative>
152.05

>  <ASA_hydrophobic>
288.14

>  <ASA_polar>
202.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.67
9.00	-1.83
10.00	-2.74
11.00	-3.00
12.00	-3.23
13.00	-3.76
14.00	-3.97

>  <isoelectric_point>
2.62

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.01
7.00	14.09
8.00	14.61
9.00	15.65
10.00	16.42
11.00	16.91
12.00	17.12
13.00	17.60
14.00	17.94

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.91
8.00	3.39
9.00	2.35
10.00	1.58
11.00	1.09
12.00	0.88
13.00	0.40
14.00	0.06

>  <refractivity>
81.34

>  <resonant_structures>
200

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.59

>  <maximal_proj_radius>
7.26

>  <minimal_proj_area>
41.33

>  <minimal_proj_radius>
4.65

$$$$
5318645
  Mrv0541 05091613502D          

 34 37  0  0  1  0            999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  1  0  0  0  0
 11 30  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000326

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6.14.16.18-19.22-27.29-30H.7H2.1H3/t14-.16-.18+.19-.22+/m1/s1

>  <INCHI_KEY>
InChIKey=CQLRUIIRRZYHHS-LFXZADKFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.44333305557129

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.64

>  <JCHEM_LOGP>
0.0010587600000000752

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.762916979307633

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132811472945

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

>  <JCHEM_REFRACTIVITY>
113.7578

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.22e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
230.66

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.00

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.08

>  <molecular_polarizability_avg>
45.44

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.01
6.00	-0.13
7.00	-0.66
8.00	-1.54
9.00	-2.53
10.00	-4.03
11.00	-5.59
12.00	-6.46
13.00	-7.40
14.00	-9.13

>  <Balaba_index>
1.51

>  <Harary_index>
149.86

>  <hyper_Wiener_index>
12742

>  <Platt_index>
110

>  <Randic_index>
16.15

>  <Szeged_index>
5444

>  <Wiener_index>
3163

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
591.04

>  <Accessible_Surface_Area>
606.12

>  <ASA_positive>
443.19

>  <ASA_negative>
162.94

>  <ASA_hydrophobic>
345.40

>  <ASA_polar>
260.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.17
9.00	-1.99
10.00	-2.81
11.00	-3.05
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
1.81

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.27
7.00	24.80
8.00	25.13
9.00	25.92
10.00	26.80
11.00	27.04
12.00	27.42
13.00	28.29
14.00	29.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.20
8.00	5.87
9.00	5.08
10.00	4.20
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
113.76

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
115.45

>  <maximal_proj_radius>
7.62

>  <minimal_proj_area>
66.59

>  <minimal_proj_radius>
6.42

$$$$
5281673
  Mrv0541 05091613512D          

 33 36  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  1  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000327

>  <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6.14.17-18.21-27.29-30H.1H3/t6-.14-.17+.18+.21-/m0/s1

>  <INCHI_KEY>
InChIKey=DCYOADKBABEMIQ-OWMUPTOHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.61436023307781

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
464.095476104

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
0.5985093490000001

>  <ALOGPS_LOGS>
-2.28

>  <JCHEM_MASS>
464.3763

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.077434843151924

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092628339841

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

>  <JCHEM_POLAR_SURFACE_AREA>
206.6

>  <JCHEM_REFRACTIVITY>
109.71269999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.43e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <mass>
464.38

>  <empirical_formula>
C21H20O12

>  <atomic_composition_%w>
C (54.31%) - H (4.34%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
186.10

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.60

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.18

>  <molecular_polarizability_avg>
43.61

>  <rotatable_bonds>
3

>  <SMILES_format>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	0.60
1.00	0.60
2.00	0.60
3.00	0.60
4.00	0.60
5.00	0.58
6.00	0.46
7.00	-0.09
8.00	-1.15
9.00	-2.57
10.00	-4.17
11.00	-5.55
12.00	-6.84
13.00	-8.54
14.00	-10.87

>  <Balaba_index>
1.56

>  <Harary_index>
144.55

>  <hyper_Wiener_index>
11295

>  <Platt_index>
110

>  <Randic_index>
15.49

>  <Szeged_index>
5034

>  <Wiener_index>
2886

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
552.01

>  <Accessible_Surface_Area>
570.37

>  <ASA_positive>
381.75

>  <ASA_negative>
188.61

>  <ASA_hydrophobic>
272.90

>  <ASA_polar>
297.46

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.87
8.00	-1.49
9.00	-2.28
10.00	-2.88
11.00	-3.29
12.00	-4.38
13.00	-5.93
14.00	-7.00

>  <isoelectric_point>
1.61

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.28
7.00	24.86
8.00	25.48
9.00	26.33
10.00	26.96
11.00	27.51
12.00	28.32
13.00	29.36
14.00	30.62

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.72
7.00	7.14
8.00	6.52
9.00	5.67
10.00	5.04
11.00	4.49
12.00	3.68
13.00	2.64
14.00	1.38

>  <refractivity>
109.71

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
119.41

>  <maximal_proj_radius>
7.50

>  <minimal_proj_area>
64.28

>  <minimal_proj_radius>
6.73

$$$$
5748416
  Mrv0541 05091613532D          

 43 47  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 20  1  1  6  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
 21  4  1  6  0  0  0
  4 29  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  6  0  0  0
 22  7  1  1  0  0  0
 24  8  1  1  0  0  0
 25  9  1  6  0  0  0
 10 27  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 31  2  0  0  0  0
 13 35  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000328

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6.8.15.17-18.20-22.25-34.36-38H.7H2.1H3/t8-.15+.17-.18-.20+.21-.22+.25+.26-.27-/m0/s1

>  <INCHI_KEY>
InChIKey=FYBMGZSDYDNBFX-KLUVJTJFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.76188395625917

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.15

>  <JCHEM_LOGP>
-0.8687609749999999

>  <ALOGPS_LOGS>
-2.11

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451120914145177

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.43396050247307

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248957399

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
140.14509999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.78e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
295.27

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-0.87

>  <topological_PSA>
265.52

>  <molecular_polarizability>
55.29

>  <molecular_polarizability_avg>
57.78

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-0.87
1.00	-0.87
2.00	-0.87
3.00	-0.87
4.00	-0.87
5.00	-0.87
6.00	-0.87
7.00	-0.87
8.00	-0.87
9.00	-0.87
10.00	-0.87
11.00	-0.87
12.00	-0.87
13.00	-0.87
14.00	-0.87

>  <Balaba_index>
1.28

>  <Harary_index>
211.08

>  <hyper_Wiener_index>
27392

>  <Platt_index>
142

>  <Randic_index>
20.31

>  <Szeged_index>
9806

>  <Wiener_index>
5936

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
748.71

>  <Accessible_Surface_Area>
693.64

>  <ASA_positive>
499.47

>  <ASA_negative>
194.16

>  <ASA_hydrophobic>
376.70

>  <ASA_polar>
316.93

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.77
11.00	-4.08
12.00	-4.70
13.00	-6.19
14.00	-7.83

>  <isoelectric_point>
1.88

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.27
7.00	32.82
8.00	33.26
9.00	34.17
10.00	34.87
11.00	35.13
12.00	35.96
13.00	37.56
14.00	38.90

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.73
7.00	9.18
8.00	8.74
9.00	7.83
10.00	7.13
11.00	6.87
12.00	6.04
13.00	4.44
14.00	3.10

>  <refractivity>
140.15

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
143.31

>  <maximal_proj_radius>
9.14

>  <minimal_proj_area>
74.72

>  <minimal_proj_radius>
6.47

$$$$
PE000329
  Mrv0541 05091613542D          

 34 37  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -1.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9906   -1.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7357   -1.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9511   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005   -2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -3.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -0.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 26 18  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 29 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  6  0  0  0
 25 33  1  1  0  0  0
 26 34  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000329

>  <SMILES>
[H][C@@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6.13.15.17.20-25.27H.7H2/t13-.15-.17+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=POQICXMTUPVZMX-BQCJVYABSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.47848346048802

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
418.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O10

>  <JCHEM_IUPAC>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.99

>  <JCHEM_LOGP>
0.7890649676666666

>  <ALOGPS_LOGS>
-2.61

>  <JCHEM_MASS>
418.3509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440214953827674

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890258159877

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

>  <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

>  <JCHEM_REFRACTIVITY>
101.3321

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2R.3R.4R.5S)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
418.35

>  <empirical_formula>
C20H18O10

>  <atomic_composition_%w>
C (57.42%) - H (4.34%) - O (38.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
191.97

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
0.79

>  <topological_PSA>
166.14

>  <molecular_polarizability>
39.01

>  <molecular_polarizability_avg>
39.48

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.79
1.00	0.79
2.00	0.79
3.00	0.79
4.00	0.79
5.00	0.77
6.00	0.65
7.00	0.12
8.00	-0.82
9.00	-2.03
10.00	-3.65
11.00	-5.05
12.00	-5.73
13.00	-6.47
14.00	-7.77

>  <Balaba_index>
1.41

>  <Harary_index>
124.62

>  <hyper_Wiener_index>
8654

>  <Platt_index>
122

>  <Randic_index>
15.67

>  <Szeged_index>
3771

>  <Wiener_index>
2279

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
505.46

>  <Accessible_Surface_Area>
511.27

>  <ASA_positive>
356.38

>  <ASA_negative>
154.89

>  <ASA_hydrophobic>
276.15

>  <ASA_polar>
235.12

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.03
12.00	-3.37
13.00	-4.02
14.00	-4.80

>  <isoelectric_point>
1.77

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.27
7.00	20.82
8.00	21.27
9.00	22.18
10.00	22.86
11.00	23.04
12.00	23.36
13.00	23.98
14.00	24.72

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.18
8.00	4.73
9.00	3.82
10.00	3.14
11.00	2.96
12.00	2.64
13.00	2.02
14.00	1.28

>  <refractivity>
101.33

>  <resonant_structures>
200

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
48

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
100.36

>  <maximal_proj_radius>
7.12

>  <minimal_proj_area>
61.69

>  <minimal_proj_radius>
5.75

$$$$
PE000330
  Mrv0541 05091613552D          

 34 37  0  0  0  0            999 V2000
   -1.7854    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000330

>  <SMILES>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5.14-16.19.21-25.27-29H.(H.30.31)

>  <INCHI_KEY>
InChIKey=DUBCCGAQYVUYEU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.26932499136889

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
478.074740662

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O13

>  <JCHEM_IUPAC>
6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.37

>  <JCHEM_LOGP>
0.17543924199999955

>  <ALOGPS_LOGS>
-2.30

>  <JCHEM_MASS>
478.3598

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.434034489349343

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.6505625708891305

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986993890746

>  <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

>  <JCHEM_REFRACTIVITY>
109.1429

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.40e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
478.36

>  <empirical_formula>
C21H18O13

>  <atomic_composition_%w>
C (52.73%) - H (3.79%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
213.66

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.18

>  <topological_PSA>
223.67

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
43.27

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O

>  <logD>
0.00	0.17
1.00	0.17
2.00	0.09
3.00	-0.33
4.00	-1.19
5.00	-2.16
6.00	-3.09
7.00	-3.96
8.00	-4.96
9.00	-6.17
10.00	-7.77
11.00	-9.19
12.00	-10.08
13.00	-11.58
14.00	-13.89

>  <Balaba_index>
1.51

>  <Harary_index>
150.31

>  <hyper_Wiener_index>
12677

>  <Platt_index>
112

>  <Randic_index>
15.99

>  <Szeged_index>
5418

>  <Wiener_index>
3153

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
549.86

>  <Accessible_Surface_Area>
552.11

>  <ASA_positive>
353.79

>  <ASA_negative>
198.32

>  <ASA_hydrophobic>
239.26

>  <ASA_polar>
312.86

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.18
3.00	-0.69
4.00	-0.96
5.00	-1.03
6.00	-1.27
7.00	-1.83
8.00	-2.29
9.00	-3.15
10.00	-3.85
11.00	-4.19
12.00	-5.08
13.00	-6.24
14.00	-7.04

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.02
2.00	26.18
3.00	26.69
4.00	26.96
5.00	27.03
6.00	27.27
7.00	27.82
8.00	28.26
9.00	29.17
10.00	29.86
11.00	30.11
12.00	30.81
13.00	32.06
14.00	32.81

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.98
2.00	7.82
3.00	7.31
4.00	7.04
5.00	6.97
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.14
11.00	3.89
12.00	3.19
13.00	1.94
14.00	1.19

>  <refractivity>
109.14

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;0;0;1;1;1;0;1;1;0;1;1;0;0;0;1;1;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.74

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
63.81

>  <minimal_proj_radius>
6.05

$$$$
PE000331
  Mrv0541 05091613562D          

 40 43  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -5.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -5.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -4.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 34  1  0  0  0  0
 14 20  1  0  0  0  0
 10 28  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 24 31  1  6  0  0  0
 23 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 35  2  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000331

>  <SMILES>
[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)24)18-19(14(26)13-10(25)5-8(23)6-12(13)33-18)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-6.15-17.20.22-25.27-29H.1H3.(H.30.31)/t15-.16-.17+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=VVZWHOMBDMMRSC-NTKSAMNMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.419087458130846

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
492.090390726

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H20O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.40

>  <JCHEM_LOGP>
0.32133329800000027

>  <ALOGPS_LOGS>
-2.46

>  <JCHEM_MASS>
492.3864

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.436204915962857

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.6471102145191345

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868297480420704

>  <JCHEM_POLAR_SURFACE_AREA>
212.67

>  <JCHEM_REFRACTIVITY>
113.62519999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.71e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
492.39

>  <empirical_formula>
C22H20O13

>  <atomic_composition_%w>
C (53.66%) - H (4.09%) - O (42.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
210.24

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
0.32

>  <topological_PSA>
212.67

>  <molecular_polarizability>
44.07

>  <molecular_polarizability_avg>
45.42

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.32
1.00	0.31
2.00	0.23
3.00	-0.19
4.00	-1.05
5.00	-2.02
6.00	-2.94
7.00	-3.81
8.00	-4.74
9.00	-5.74
10.00	-7.24
11.00	-8.80
12.00	-9.66
13.00	-10.57
14.00	-12.18

>  <Balaba_index>
1.48

>  <Harary_index>
156.46

>  <hyper_Wiener_index>
13965

>  <Platt_index>
144

>  <Randic_index>
18.25

>  <Szeged_index>
5830

>  <Wiener_index>
3414

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
583.25

>  <Accessible_Surface_Area>
609.86

>  <ASA_positive>
426.27

>  <ASA_negative>
183.59

>  <ASA_hydrophobic>
332.12

>  <ASA_polar>
277.74

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.18
3.00	-0.69
4.00	-0.96
5.00	-1.03
6.00	-1.27
7.00	-1.81
8.00	-2.17
9.00	-2.99
10.00	-3.81
11.00	-4.04
12.00	-4.44
13.00	-5.30
14.00	-6.05

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.02
2.00	26.18
3.00	26.69
4.00	26.96
5.00	27.03
6.00	27.27
7.00	27.80
8.00	28.13
9.00	28.92
10.00	29.80
11.00	30.03
12.00	30.41
13.00	31.23
14.00	31.99

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.98
2.00	6.82
3.00	6.31
4.00	6.04
5.00	5.97
6.00	5.73
7.00	5.20
8.00	4.87
9.00	4.08
10.00	3.20
11.00	2.97
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
113.63

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;1;1;1;0;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
108.45

>  <maximal_proj_radius>
7.35

>  <minimal_proj_area>
73.02

>  <minimal_proj_radius>
7.22

$$$$
PE000332
  Mrv0541 05091613582D          

 32 35  0  0  0  0            999 V2000
    1.7862   -3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142   -2.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675    2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000332

>  <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4.12.15.17.20-27.29H.5H2

>  <INCHI_KEY>
InChIKey=OXJKSVCEIOYZQL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.614765902601235

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
450.07982604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O12

>  <JCHEM_IUPAC>
3-{[3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
0.18193432433333304

>  <ALOGPS_LOGS>
-2.43

>  <JCHEM_MASS>
450.3497

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.077438143996691

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.428092520351564

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981152416465515

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
105.29389999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.68e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-4H-chromen-4-one

>  <mass>
450.35

>  <empirical_formula>
C20H18O12

>  <atomic_composition_%w>
C (53.34%) - H (4.03%) - O (42.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
202.03

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.18

>  <topological_PSA>
206.60

>  <molecular_polarizability>
40.37

>  <molecular_polarizability_avg>
41.58

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O

>  <logD>
0.00	0.18
1.00	0.18
2.00	0.18
3.00	0.18
4.00	0.18
5.00	0.17
6.00	0.04
7.00	-0.51
8.00	-1.57
9.00	-2.98
10.00	-4.58
11.00	-5.97
12.00	-7.23
13.00	-8.80
14.00	-10.81

>  <Balaba_index>
1.59

>  <Harary_index>
137.73

>  <hyper_Wiener_index>
10344

>  <Platt_index>
106

>  <Randic_index>
15.12

>  <Szeged_index>
4413

>  <Wiener_index>
2673

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
527.75

>  <Accessible_Surface_Area>
567.37

>  <ASA_positive>
384.87

>  <ASA_negative>
182.50

>  <ASA_hydrophobic>
248.92

>  <ASA_polar>
318.45

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.28
7.00	-0.87
8.00	-1.49
9.00	-2.27
10.00	-2.88
11.00	-3.27
12.00	-4.28
13.00	-5.60
14.00	-6.73

>  <isoelectric_point>
1.77

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.28
7.00	24.86
8.00	25.48
9.00	26.33
10.00	26.96
11.00	27.50
12.00	28.27
13.00	29.11
14.00	30.35

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.72
7.00	7.14
8.00	6.52
9.00	5.67
10.00	5.04
11.00	4.50
12.00	3.73
13.00	2.89
14.00	1.65

>  <refractivity>
105.29

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;1;1;1;1;2;2;1;0;0;0;0;1;1;1;0;1;1;1;0;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
107.07

>  <maximal_proj_radius>
7.06

>  <minimal_proj_area>
66.81

>  <minimal_proj_radius>
6.13

$$$$
PE000333
  Mrv0541 05091613592D          

 55 60  0  0  0  0            999 V2000
    0.7150   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -2.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    4.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -2.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7155   -4.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -3.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719    3.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006    1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 44  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 48  1  0  0  0  0
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 48 49  1  0  0  0  0
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 49 53  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000333

>  <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5.15-17.19-21.23-28.31-41.43-48H.6-8H2

>  <INCHI_KEY>
InChIKey=JWSWVKOHVSHWQA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
74.36258542301942

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
788.201122964

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O22

>  <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.7-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

>  <ALOGPS_LOGP>
-1.21

>  <JCHEM_LOGP>
-4.680971482666666

>  <ALOGPS_LOGS>
-1.86

>  <JCHEM_MASS>
788.6575

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.360349287415955

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.25931957661795

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

>  <JCHEM_POLAR_SURFACE_AREA>
364.9000000000001

>  <JCHEM_REFRACTIVITY>
173.5643

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.10e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.7-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3.7-bis({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

>  <mass>
788.66

>  <empirical_formula>
C33H40O22

>  <atomic_composition_%w>
C (50.26%) - H (5.11%) - O (44.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
465.64

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
14

>  <logP>
-4.68

>  <topological_PSA>
364.90

>  <molecular_polarizability>
69.79

>  <molecular_polarizability_avg>
74.36

>  <rotatable_bonds>
10

>  <SMILES_format>
OCC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C(O)C(O)C1O

>  <logD>
0.00	-4.68
1.00	-4.68
2.00	-4.68
3.00	-4.68
4.00	-4.68
5.00	-4.68
6.00	-4.68
7.00	-4.70
8.00	-4.88
9.00	-5.61
10.00	-6.99
11.00	-8.29
12.00	-9.34
13.00	-11.43
14.00	-15.09

>  <Balaba_index>
1.12

>  <Harary_index>
289.86

>  <hyper_Wiener_index>
77411

>  <Platt_index>
180

>  <Randic_index>
26.09

>  <Szeged_index>
21380

>  <Wiener_index>
12754

>  <Wiener_polarity>
109

>  <vdwaals_surface_area>
968.58

>  <Accessible_Surface_Area>
866.62

>  <ASA_positive>
631.17

>  <ASA_negative>
235.45

>  <ASA_hydrophobic>
430.47

>  <ASA_polar>
436.16

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.40
9.00	-1.15
10.00	-1.83
11.00	-2.32
12.00	-3.85
13.00	-6.73
14.00	-9.55

>  <isoelectric_point>
3.01

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.00
6.00	44.01
7.00	44.05
8.00	44.38
9.00	45.16
10.00	45.82
11.00	46.13
12.00	47.07
13.00	48.86
14.00	50.63

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	13.99
7.00	13.95
8.00	13.62
9.00	12.84
10.00	12.18
11.00	11.87
12.00	10.93
13.00	9.14
14.00	7.37

>  <refractivity>
173.56

>  <resonant_structures>
200

>  <number_of_bonds>
100

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
17

>  <chain_bonds>
25

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
95

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;0;1;1;0;0;1;1;0;1;1;0;0;0;1;1;0;0;1;1;0;1;1;0;2;1;1;1;1;2;0;0;1;1;0;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
177.07

>  <maximal_proj_radius>
9.93

>  <minimal_proj_area>
99.64

>  <minimal_proj_radius>
8.22

$$$$
11968881
  Mrv0541 05091614002D          

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 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 41 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000334

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5.14-15.17-18.20-21.23-24.26-33.35-39H.6-7H2/t14-.15-.17-.18-.20+.21+.23-.24-.26-.27-/m1/s1

>  <INCHI_KEY>
InChIKey=QZXHFNCQMMUANB-UINLEYECSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.28398294388727

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
3.5-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.81

>  <JCHEM_LOGP>
-2.3798367226666675

>  <ALOGPS_LOGS>
-2.29

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.778818617996928

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.080854766332763

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658733803

>  <JCHEM_POLAR_SURFACE_AREA>
285.74999999999994

>  <JCHEM_REFRACTIVITY>
141.15099999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3.5-dihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
371.13

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-2.38

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.99

>  <molecular_polarizability_avg>
59.34

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.38
1.00	-2.38
2.00	-2.38
3.00	-2.38
4.00	-2.38
5.00	-2.38
6.00	-2.38
7.00	-2.41
8.00	-2.66
9.00	-3.61
10.00	-5.40
11.00	-7.44
12.00	-9.29
13.00	-11.65
14.00	-14.82

>  <Balaba_index>
1.20

>  <Harary_index>
207.25

>  <hyper_Wiener_index>
44882

>  <Platt_index>
144

>  <Randic_index>
20.85

>  <Szeged_index>
12731

>  <Wiener_index>
7548

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
758.58

>  <Accessible_Surface_Area>
703.17

>  <ASA_positive>
491.17

>  <ASA_negative>
212.01

>  <ASA_hydrophobic>
332.96

>  <ASA_polar>
370.21

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.72
9.00	-1.77
10.00	-2.52
11.00	-3.12
12.00	-4.18
13.00	-5.99
14.00	-7.71

>  <isoelectric_point>
2.87

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.01
7.00	34.08
8.00	34.52
9.00	35.45
10.00	36.39
11.00	37.00
12.00	37.77
13.00	39.22
14.00	40.55

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.99
7.00	10.92
8.00	10.48
9.00	9.55
10.00	8.61
11.00	8.00
12.00	7.23
13.00	5.78
14.00	4.45

>  <refractivity>
141.15

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;1;1;1;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
148.90

>  <maximal_proj_radius>
10.12

>  <minimal_proj_area>
68.23

>  <minimal_proj_radius>
6.03

$$$$
5320844
  Mrv0541 05091614022D          

 33 36  0  0  1  0            999 V2000
    4.2365    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9659   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4358    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9754    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7229   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  9 26  1  0  0  0  0
 10 29  2  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000335

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5.13.15.17.19.21-26.28-30H.6H2/t13-.15-.17+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=OIUBYZLTFSLSBY-HMGRVEAOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.9954521233454

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
464.095476104

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O12

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.63

>  <JCHEM_LOGP>
-0.11176862933333384

>  <ALOGPS_LOGS>
-2.46

>  <JCHEM_MASS>
464.3763

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.838928343937222

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.442867152552279

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
109.00659999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.59e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5.7-trihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

>  <IUPAC_name>
3.5.7-trihydroxy-2-(3-hydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <mass>
464.38

>  <empirical_formula>
C21H20O12

>  <atomic_composition_%w>
C (54.31%) - H (4.34%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
236.24

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.11

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
44.01

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.11
1.00	-0.11
2.00	-0.11
3.00	-0.11
4.00	-0.11
5.00	-0.13
6.00	-0.24
7.00	-0.77
8.00	-1.67
9.00	-2.73
10.00	-4.36
11.00	-6.59
12.00	-8.33
13.00	-9.37
14.00	-9.88

>  <Balaba_index>
1.33

>  <Harary_index>
139.01

>  <hyper_Wiener_index>
15914

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
5754

>  <Wiener_index>
3332

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
554.90

>  <Accessible_Surface_Area>
578.68

>  <ASA_positive>
394.87

>  <ASA_negative>
183.81

>  <ASA_hydrophobic>
276.70

>  <ASA_polar>
301.98

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.23
9.00	-2.10
10.00	-3.32
11.00	-3.97
12.00	-4.46
13.00	-5.38
14.00	-6.29

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.03
6.00	24.27
7.00	24.81
8.00	25.18
9.00	25.98
10.00	27.11
11.00	27.88
12.00	28.41
13.00	29.29
14.00	30.19

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.97
6.00	7.73
7.00	7.19
8.00	6.82
9.00	6.02
10.00	4.89
11.00	4.12
12.00	3.59
13.00	2.71
14.00	1.81

>  <refractivity>
109.01

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;1;1;2;2;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
127.78

>  <maximal_proj_radius>
9.16

>  <minimal_proj_area>
52.06

>  <minimal_proj_radius>
5.62

$$$$
PE000336
  Mrv0541 05091614032D          

 34 37  0  0  0  0            999 V2000
    2.5003    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    2.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -3.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000336

>  <SMILES>
COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6.14.16.18.20.22-26.28-30H.7H2.1H3

>  <INCHI_KEY>
InChIKey=VTDBDVABTGGRMO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.02401631123886

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(3-methoxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.50

>  <JCHEM_LOGP>
0.03412542666666665

>  <ALOGPS_LOGS>
-2.73

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.9055284942451225

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.443899152905846

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

>  <JCHEM_POLAR_SURFACE_AREA>
195.6

>  <JCHEM_REFRACTIVITY>
113.48889999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.97e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5.7-trihydroxy-2-(3-methoxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

>  <IUPAC_name>
3.5.7-trihydroxy-2-(3-methoxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
240.17

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.03

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.08

>  <molecular_polarizability_avg>
46.02

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(=CC=C1OC1OC(CO)C(O)C(O)C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.03
3.00	0.03
4.00	0.03
5.00	0.02
6.00	-0.10
7.00	-0.62
8.00	-1.50
9.00	-2.44
10.00	-3.72
11.00	-5.36
12.00	-6.84
13.00	-8.46
14.00	-10.44

>  <Balaba_index>
1.33

>  <Harary_index>
145.54

>  <hyper_Wiener_index>
16818

>  <Platt_index>
110

>  <Randic_index>
16.15

>  <Szeged_index>
6082

>  <Wiener_index>
3548

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
591.50

>  <Accessible_Surface_Area>
628.04

>  <ASA_positive>
453.39

>  <ASA_negative>
174.65

>  <ASA_hydrophobic>
352.71

>  <ASA_polar>
275.33

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.27
7.00	-0.80
8.00	-1.16
9.00	-1.84
10.00	-2.64
11.00	-3.02
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.03
6.00	24.27
7.00	24.80
8.00	25.13
9.00	25.76
10.00	26.58
11.00	27.00
12.00	27.42
13.00	28.29
14.00	29.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.97
6.00	6.73
7.00	6.20
8.00	5.87
9.00	5.24
10.00	4.42
11.00	4.00
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
113.49

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;2;2;1;0;0;1;1;1;0;1;1;1;0;1;1;0;0;0;1;1;1;1;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
129.28

>  <maximal_proj_radius>
9.15

>  <minimal_proj_area>
54.75

>  <minimal_proj_radius>
5.75

$$$$
5280417
  Mrv0541 05091614042D          

 24 26  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000337

>  <SMILES>
COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7.18-20H.1-2H3

>  <INCHI_KEY>
InChIKey=LUJAXSNNYBCFEE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.56191374215009

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
330.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O7

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3.7-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.00

>  <JCHEM_LOGP>
2.4150209093333332

>  <ALOGPS_LOGS>
-3.72

>  <JCHEM_MASS>
330.2889

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.770739872200132

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.144635514294773

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.567943663018915

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
86.0957

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
6.33e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3.7-dimethoxychromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3.7-dimethoxy-4H-chromen-4-one

>  <mass>
330.29

>  <empirical_formula>
C17H14O7

>  <atomic_composition_%w>
C (61.82%) - H (4.27%) - O (33.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.09

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.42

>  <topological_PSA>
105.45

>  <molecular_polarizability>
32.21

>  <molecular_polarizability_avg>
32.56

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.42
1.00	2.42
2.00	2.42
3.00	2.42
4.00	2.41
5.00	2.41
6.00	2.41
7.00	2.38
8.00	2.15
9.00	1.13
10.00	-0.49
11.00	-1.57
12.00	-2.04
13.00	-2.75
14.00	-3.54

>  <Balaba_index>
1.64

>  <Harary_index>
89.86

>  <hyper_Wiener_index>
4202

>  <Platt_index>
76

>  <Randic_index>
11.46

>  <Szeged_index>
2271

>  <Wiener_index>
1245

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
419.38

>  <Accessible_Surface_Area>
538.71

>  <ASA_positive>
395.12

>  <ASA_negative>
143.58

>  <ASA_hydrophobic>
363.78

>  <ASA_polar>
174.93

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.08
8.00	-0.56
9.00	-1.51
10.00	-1.94
11.00	-2.09
12.00	-2.52
13.00	-2.92
14.00	-2.99

>  <isoelectric_point>
1.58

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.01
7.00	14.07
8.00	14.52
9.00	15.55
10.00	15.95
11.00	16.07
12.00	16.45
13.00	16.89
14.00	16.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.93
8.00	2.48
9.00	1.45
10.00	1.05
11.00	0.93
12.00	0.55
13.00	0.11
14.00	0.01

>  <refractivity>
86.10

>  <resonant_structures>
200

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
90.17

>  <maximal_proj_radius>
7.33

>  <minimal_proj_area>
45.22

>  <minimal_proj_radius>
4.98

$$$$
5282155
  Mrv0541 05091614052D          

 43 47  0  0  1  0            999 V2000
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
 20  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
 18  4  1  6  0  0  0
 22  5  1  6  0  0  0
  5 29  1  0  0  0  0
 19  6  1  1  0  0  0
 21  7  1  1  0  0  0
 24  8  1  6  0  0  0
 25  9  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  1  0  0  0  0
 12 34  1  0  0  0  0
 13 31  2  0  0  0  0
 14 35  1  0  0  0  0
 15 40  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000338

>  <SMILES>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6.14-15.17-18.20-22.25-34.36-38H.7-8H2/t14-.15-.17-.18-.20+.21+.22-.25-.26+.27+/m1/s1

>  <INCHI_KEY>
InChIKey=LKZDFKLGDGSGEO-UJECXLDQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.02912019933095

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.55

>  <JCHEM_LOGP>
-1.6121056200000001

>  <ALOGPS_LOGS>
-2.00

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440182640290905

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.43388884531602

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
139.70789999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
6.07e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
302.40

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-1.61

>  <topological_PSA>
265.52

>  <molecular_polarizability>
55.31

>  <molecular_polarizability_avg>
58.02

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.61
1.00	-1.61
2.00	-1.61
3.00	-1.61
4.00	-1.61
5.00	-1.63
6.00	-1.75
7.00	-2.28
8.00	-3.22
9.00	-4.44
10.00	-6.05
11.00	-7.47
12.00	-8.23
13.00	-9.54
14.00	-12.23

>  <Balaba_index>
1.27

>  <Harary_index>
210.34

>  <hyper_Wiener_index>
27812

>  <Platt_index>
140

>  <Randic_index>
20.44

>  <Szeged_index>
9818

>  <Wiener_index>
5976

>  <Wiener_polarity>
83

>  <vdwaals_surface_area>
748.62

>  <Accessible_Surface_Area>
711.16

>  <ASA_positive>
506.31

>  <ASA_negative>
204.85

>  <ASA_hydrophobic>
377.89

>  <ASA_polar>
333.26

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.09
12.00	-3.73
13.00	-5.30
14.00	-7.12

>  <isoelectric_point>
1.98

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.04
6.00	32.27
7.00	32.82
8.00	33.27
9.00	34.18
10.00	34.86
11.00	35.06
12.00	35.58
13.00	36.98
14.00	38.39

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.73
7.00	9.18
8.00	8.73
9.00	7.82
10.00	7.14
11.00	6.94
12.00	6.42
13.00	5.02
14.00	3.61

>  <refractivity>
139.71

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
148.95

>  <maximal_proj_radius>
9.42

>  <minimal_proj_area>
78.29

>  <minimal_proj_radius>
6.86

$$$$
6325460
  Mrv0541 05091614072D          

 43 47  0  0  1  0            999 V2000
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    9.5636    1.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000339

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6.14-15.17-18.20-23.26-33.35-38H.7-8H2/t14-.15-.17-.18-.20+.21+.22-.23-.26-.27+/m1/s1

>  <INCHI_KEY>
InChIKey=XFFQVRFGLSBFON-DEFKTLOSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.986582570059056

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.69

>  <JCHEM_LOGP>
-2.1093380676666666

>  <ALOGPS_LOGS>
-2.20

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.73800802171757

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.102010465303405

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595923

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
139.43899999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.81e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
342.03

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-2.11

>  <topological_PSA>
265.52

>  <molecular_polarizability>
55.30

>  <molecular_polarizability_avg>
57.99

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-2.11
1.00	-2.11
2.00	-2.11
3.00	-2.11
4.00	-2.11
5.00	-2.11
6.00	-2.11
7.00	-2.14
8.00	-2.39
9.00	-3.45
10.00	-5.07
11.00	-6.16
12.00	-6.79
13.00	-8.47
14.00	-11.76

>  <Balaba_index>
1.19

>  <Harary_index>
206.20

>  <hyper_Wiener_index>
32992

>  <Platt_index>
140

>  <Randic_index>
20.44

>  <Szeged_index>
10962

>  <Wiener_index>
6416

>  <Wiener_polarity>
83

>  <vdwaals_surface_area>
750.70

>  <Accessible_Surface_Area>
715.00

>  <ASA_positive>
500.07

>  <ASA_negative>
214.93

>  <ASA_hydrophobic>
372.72

>  <ASA_polar>
342.27

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.60
9.00	-1.54
10.00	-1.96
11.00	-2.20
12.00	-3.19
13.00	-4.99
14.00	-6.71

>  <isoelectric_point>
2.78

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.01
7.00	32.08
8.00	32.56
9.00	33.58
10.00	33.96
11.00	34.11
12.00	34.85
13.00	36.54
14.00	38.02

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	9.99
7.00	9.92
8.00	9.44
9.00	8.42
10.00	8.04
11.00	7.89
12.00	7.15
13.00	5.46
14.00	3.98

>  <refractivity>
139.44

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
134.48

>  <maximal_proj_radius>
9.35

>  <minimal_proj_area>
75.95

>  <minimal_proj_radius>
6.35

$$$$
5320834
  Mrv0541 05091614102D          

 44 48  0  0  1  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 24  3  1  6  0  0  0
  3 28  1  0  0  0  0
 19  4  1  1  0  0  0
 20  5  1  6  0  0  0
 27  6  1  6  0  0  0
  6 30  1  0  0  0  0
 21  7  1  1  0  0  0
 22  8  1  1  0  0  0
 23  9  1  6  0  0  0
 25 10  1  1  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 32  2  0  0  0  0
 14 36  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000340

>  <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5.14-15.17-18.20-23.26-34.36-39H.6-7H2/t14-.15-.17-.18-.20+.21+.22-.23-.26-.27+/m1/s1

>  <INCHI_KEY>
InChIKey=FDRQPMVGJOQVTL-DEFKTLOSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.679278449133946

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.48

>  <JCHEM_LOGP>
-1.9156709416666673

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451079543852972

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961192197187

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

>  <JCHEM_POLAR_SURFACE_AREA>
285.75

>  <JCHEM_REFRACTIVITY>
141.68879999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.55e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
319.17

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-1.92

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.99

>  <molecular_polarizability_avg>
58.68

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.92
1.00	-1.92
2.00	-1.92
3.00	-1.92
4.00	-1.92
5.00	-1.93
6.00	-2.05
7.00	-2.59
8.00	-3.52
9.00	-4.73
10.00	-6.34
11.00	-7.78
12.00	-8.83
13.00	-10.89
14.00	-14.12

>  <Balaba_index>
1.32

>  <Harary_index>
212.40

>  <hyper_Wiener_index>
35739

>  <Platt_index>
144

>  <Randic_index>
20.81

>  <Szeged_index>
11125

>  <Wiener_index>
6855

>  <Wiener_polarity>
85

>  <vdwaals_surface_area>
757.44

>  <Accessible_Surface_Area>
727.52

>  <ASA_positive>
516.99

>  <ASA_negative>
210.53

>  <ASA_hydrophobic>
365.21

>  <ASA_polar>
362.30

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.78
11.00	-4.17
12.00	-5.17
13.00	-6.93
14.00	-8.46

>  <isoelectric_point>
1.90

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.04
6.00	34.27
7.00	34.82
8.00	35.26
9.00	36.17
10.00	36.87
11.00	37.16
12.00	38.16
13.00	39.79
14.00	41.07

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.18
8.00	9.74
9.00	8.83
10.00	8.13
11.00	7.84
12.00	6.84
13.00	5.21
14.00	3.93

>  <refractivity>
141.69

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
133.85

>  <maximal_proj_radius>
8.71

>  <minimal_proj_area>
97.11

>  <minimal_proj_radius>
7.06

$$$$
PE000341
  Mrv0541 05091614122D          

 54 59  0  0  0  0            999 V2000
    2.8587   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0024    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2859    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0009    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
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 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000341

>  <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6.15-17.19-21.23-27.30-41.43-47H.7-9H2

>  <INCHI_KEY>
InChIKey=MBFNAZBJKVFNKZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.32839664353038

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
772.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O21

>  <JCHEM_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.96

>  <JCHEM_LOGP>
-3.8801737133333334

>  <ALOGPS_LOGS>
-1.78

>  <JCHEM_MASS>
772.6581

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.738006198811705

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.10200918322864

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922489988967

>  <JCHEM_POLAR_SURFACE_AREA>
344.6700000000001

>  <JCHEM_REFRACTIVITY>
171.85229999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.27e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
772.66

>  <empirical_formula>
C33H40O21

>  <atomic_composition_%w>
C (51.3%) - H (5.22%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
446.57

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-3.88

>  <topological_PSA>
344.67

>  <molecular_polarizability>
69.10

>  <molecular_polarizability_avg>
72.97

>  <rotatable_bonds>
10

>  <SMILES_format>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-3.88
1.00	-3.88
2.00	-3.88
3.00	-3.88
4.00	-3.88
5.00	-3.88
6.00	-3.88
7.00	-3.91
8.00	-4.16
9.00	-5.22
10.00	-6.84
11.00	-7.93
12.00	-8.57
13.00	-10.32
14.00	-13.80

>  <Balaba_index>
1.17

>  <Harary_index>
286.77

>  <hyper_Wiener_index>
67974

>  <Platt_index>
176

>  <Randic_index>
25.68

>  <Szeged_index>
19358

>  <Wiener_index>
11696

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
956.81

>  <Accessible_Surface_Area>
821.18

>  <ASA_positive>
592.79

>  <ASA_negative>
228.38

>  <ASA_hydrophobic>
420.30

>  <ASA_polar>
400.88

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.60
9.00	-1.54
10.00	-1.96
11.00	-2.23
12.00	-3.45
13.00	-6.09
14.00	-8.93

>  <isoelectric_point>
2.89

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.00
6.00	42.01
7.00	42.08
8.00	42.56
9.00	43.58
10.00	43.96
11.00	44.12
12.00	44.87
13.00	46.63
14.00	48.46

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	12.99
7.00	12.92
8.00	12.44
9.00	11.42
10.00	11.04
11.00	10.88
12.00	10.13
13.00	8.37
14.00	6.54

>  <refractivity>
171.85

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;2;2;1;1;1;1;0;1;1;1;0;1;1;1;0;0;0;1;1;1;0;0;1;1;0;0;1;1;0;1;1;0;0;0;1;1;1;0;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
164.58

>  <maximal_proj_radius>
10.39

>  <minimal_proj_area>
92.73

>  <minimal_proj_radius>
6.90

$$$$
PE000342
  Mrv0541 05091614142D          

 76 83  0  0  0  0            999 V2000
    1.4305   -3.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000342

>  <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C45H60O31/c46-7-17-23(53)29(59)34(64)41(68-17)74-38-31(61)25(55)19(9-48)70-43(38)66-14-5-15(52)22-16(6-14)67-36(12-1-3-13(51)4-2-12)37(28(22)58)73-44-40(33(63)27(57)20(10-49)71-44)76-45-39(32(62)26(56)21(11-50)72-45)75-42-35(65)30(60)24(54)18(8-47)69-42/h1-6.17-21.23-27.29-35.38-57.59-65H.7-11H2

>  <INCHI_KEY>
InChIKey=DLZIWIUFISZZLL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
31

>  <JCHEM_AVERAGE_POLARIZABILITY>
102.98300715169161

>  <JCHEM_DONOR_COUNT>
19

>  <JCHEM_EXACT_MASS>
1096.311855202

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H60O31

>  <JCHEM_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-1.16

>  <JCHEM_LOGP>
-7.421845004666666

>  <ALOGPS_LOGS>
-1.43

>  <JCHEM_MASS>
1096.9393

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.737998792847451

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.10199845016209

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228441182036

>  <JCHEM_POLAR_SURFACE_AREA>
502.9700000000002

>  <JCHEM_REFRACTIVITY>
236.67890000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
4.04e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
7-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-[(3-{[4.5-dihydroxy-6-(hydroxymethyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
1096.94

>  <empirical_formula>
C45H60O31

>  <atomic_composition_%w>
C (49.27%) - H (5.51%) - O (45.22%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
621.21

>  <H_bonds_acceptors>
31

>  <H_bonds_donors>
19

>  <logP>
-7.42

>  <topological_PSA>
502.97

>  <molecular_polarizability>
96.72

>  <molecular_polarizability_avg>
103.26

>  <rotatable_bonds>
16

>  <SMILES_format>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-7.42
1.00	-7.42
2.00	-7.42
3.00	-7.42
4.00	-7.42
5.00	-7.42
6.00	-7.43
7.00	-7.46
8.00	-7.71
9.00	-8.76
10.00	-10.38
11.00	-11.47
12.00	-12.13
13.00	-14.19
14.00	-18.55

>  <Balaba_index>
1.02

>  <Harary_index>
464.64

>  <hyper_Wiener_index>
219240

>  <Platt_index>
248

>  <Randic_index>
36.15

>  <Szeged_index>
47645

>  <Wiener_index>
29780

>  <Wiener_polarity>
152

>  <vdwaals_surface_area>
1367.73

>  <Accessible_Surface_Area>
1112.17

>  <ASA_positive>
829.76

>  <ASA_negative>
282.41

>  <ASA_hydrophobic>
609.81

>  <ASA_polar>
502.36

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.67
9.00	-1.63
10.00	-1.99
11.00	-2.32
12.00	-4.08
13.00	-8.50
14.00	-13.24

>  <isoelectric_point>
2.99

>  <H_bonds_acceptors_multiplicity>
62

>  <H_bonds_donors_multiplicity>
19

>  <H_bonds_accep_avg_multiplicity>
0.00	62.00
1.00	62.00
2.00	62.00
3.00	62.00
4.00	62.00
5.00	62.00
6.00	62.01
7.00	62.08
8.00	62.56
9.00	63.58
10.00	63.96
11.00	64.12
12.00	64.94
13.00	67.31
14.00	69.26

>  <H_bonds_donor_avg_multiplicity>
0.00	19.00
1.00	19.00
2.00	19.00
3.00	19.00
4.00	19.00
5.00	19.00
6.00	18.99
7.00	18.92
8.00	18.44
9.00	17.42
10.00	17.04
11.00	16.88
12.00	16.06
13.00	13.69
14.00	11.74

>  <refractivity>
236.68

>  <resonant_structures>
200

>  <number_of_bonds>
143

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
66

>  <aromatic_bonds>
17

>  <chain_bonds>
36

>  <number_of_ring_bonds>
47

>  <number_of_atoms>
136

>  <aliphatic_atoms>
60

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
5

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
30

>  <cyclomatic_num>
8

>  <C_rings>
2

>  <atom_in_ring>
46

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;2;2;1;1;1;1;0;1;1;1;0;1;1;1;0;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
7

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
6

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
25

>  <stereogenic_tetrahedral_atoms>
25

>  <maximal_proj_area>
203.76

>  <maximal_proj_radius>
11.65

>  <minimal_proj_area>
134.03

>  <minimal_proj_radius>
8.31

$$$$
PE000343
  Mrv0541 05091614162D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000343

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C53H56O28/c1-71-30-14-22(15-31(72-2)38(30)61)5-12-36(60)73-19-33-40(63)44(67)47(70)52(78-33)81-50-45(68)41(64)34(20-74-35(59)11-4-21-3-10-26(56)27(57)13-21)79-53(50)80-49-42(65)37-28(58)16-25(75-51-46(69)43(66)39(62)32(18-54)77-51)17-29(37)76-48(49)23-6-8-24(55)9-7-23/h3-17.32-34.39-41.43-47.50-58.61-64.66-70H.18-20H2.1-2H3/b11-4+.12-5+/t32-.33-.34-.39-.40-.41-.43+.44+.45+.46-.47-.50-.51-.52+.53-/m1/s1

>  <INCHI_KEY>
InChIKey=GINCECVAGAWZPZ-LXWFTQFXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
26

>  <JCHEM_AVERAGE_POLARIZABILITY>
108.69716282364375

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
1140.295811208

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C53H56O28

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.17

>  <JCHEM_LOGP>
0.9615692263333335

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
1140.9949

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.580894172811343

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.04387090047412

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6858595138272667

>  <JCHEM_POLAR_SURFACE_AREA>
435.9600000000001

>  <JCHEM_REFRACTIVITY>
269.8568

>  <JCHEM_ROTATABLE_BOND_COUNT>
20

>  <ALOGPS_SOLUBILITY>
3.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
1140.99

>  <empirical_formula>
C53H56O28

>  <atomic_composition_%w>
C (55.79%) - H (4.95%) - O (39.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
516.61

>  <H_bonds_acceptors>
26

>  <H_bonds_donors>
14

>  <logP>
0.96

>  <topological_PSA>
435.96

>  <molecular_polarizability>
106.10

>  <molecular_polarizability_avg>
108.49

>  <rotatable_bonds>
20

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.96
1.00	0.96
2.00	0.96
3.00	0.96
4.00	0.96
5.00	0.96
6.00	0.96
7.00	0.92
8.00	0.63
9.00	-0.77
10.00	-3.61
11.00	-6.31
12.00	-7.85
13.00	-9.90
14.00	-13.28

>  <Balaba_index>
0.91

>  <Harary_index>
484.55

>  <hyper_Wiener_index>
308514

>  <Platt_index>
346

>  <Randic_index>
43.77

>  <Szeged_index>
56996

>  <Wiener_index>
37968

>  <Wiener_polarity>
149

>  <vdwaals_surface_area>
1423.34

>  <Accessible_Surface_Area>
1134.91

>  <ASA_positive>
824.75

>  <ASA_negative>
310.16

>  <ASA_hydrophobic>
694.17

>  <ASA_polar>
440.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.81
9.00	-2.38
10.00	-3.65
11.00	-4.35
12.00	-6.16
13.00	-8.85
14.00	-11.07

>  <isoelectric_point>
2.65

>  <H_bonds_acceptors_multiplicity>
52

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	52.00
1.00	52.00
2.00	52.00
3.00	52.00
4.00	52.00
5.00	52.00
6.00	52.01
7.00	52.09
8.00	52.67
9.00	54.30
10.00	55.66
11.00	56.08
12.00	56.89
13.00	58.85
14.00	59.83

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	13.99
7.00	13.91
8.00	13.33
9.00	11.70
10.00	10.34
11.00	9.92
12.00	9.11
13.00	7.15
14.00	6.17

>  <refractivity>
269.86

>  <resonant_structures>
200

>  <number_of_bonds>
144

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
59

>  <aromatic_bonds>
29

>  <chain_bonds>
41

>  <number_of_ring_bonds>
47

>  <number_of_atoms>
137

>  <aliphatic_atoms>
53

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
28

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
35

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
46

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
7

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
195.79

>  <maximal_proj_radius>
10.39

>  <minimal_proj_area>
135.48

>  <minimal_proj_radius>
8.36

$$$$
PE000344
  Mrv0541 05091614192D          

 94101  0  0  0  0            999 V2000
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   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000344

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C52H54O27/c1-70-30-15-22(3-11-27(30)56)5-13-36(60)71-19-33-39(62)43(66)46(69)51(76-33)79-49-44(67)40(63)34(20-72-35(59)12-4-21-2-10-26(55)28(57)14-21)77-52(49)78-48-41(64)37-29(58)16-25(73-50-45(68)42(65)38(61)32(18-53)75-50)17-31(37)74-47(48)23-6-8-24(54)9-7-23/h2-17.32-34.38-40.42-46.49-58.61-63.65-69H.18-20H2.1H3/b12-4+.13-5+/t32-.33-.34-.38-.39-.40-.42+.43+.44+.45-.46-.49-.50-.51+.52-/m1/s1

>  <INCHI_KEY>
InChIKey=UICLSFURXKZJDP-XVAZHBMXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
25

>  <JCHEM_AVERAGE_POLARIZABILITY>
105.76261435856824

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
1110.285246522

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C52H54O27

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.17

>  <JCHEM_LOGP>
1.1192404920000003

>  <ALOGPS_LOGS>
-3.54

>  <JCHEM_MASS>
1110.969

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.625830889910679

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.062459758112864

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6858595138272667

>  <JCHEM_POLAR_SURFACE_AREA>
426.7300000000001

>  <JCHEM_REFRACTIVITY>
263.39360000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
19

>  <ALOGPS_SOLUBILITY>
3.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
1110.97

>  <empirical_formula>
C52H54O27

>  <atomic_composition_%w>
C (56.22%) - H (4.9%) - O (38.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
505.70

>  <H_bonds_acceptors>
25

>  <H_bonds_donors>
14

>  <logP>
1.12

>  <topological_PSA>
426.73

>  <molecular_polarizability>
103.54

>  <molecular_polarizability_avg>
105.50

>  <rotatable_bonds>
19

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.12
1.00	1.12
2.00	1.12
3.00	1.12
4.00	1.12
5.00	1.12
6.00	1.12
7.00	1.08
8.00	0.80
9.00	-0.49
10.00	-3.05
11.00	-5.70
12.00	-7.51
13.00	-9.74
14.00	-13.16

>  <Balaba_index>
0.94

>  <Harary_index>
468.37

>  <hyper_Wiener_index>
281029

>  <Platt_index>
340

>  <Randic_index>
42.82

>  <Szeged_index>
53302

>  <Wiener_index>
35334

>  <Wiener_polarity>
144

>  <vdwaals_surface_area>
1376.14

>  <Accessible_Surface_Area>
1093.75

>  <ASA_positive>
779.51

>  <ASA_negative>
314.24

>  <ASA_hydrophobic>
654.57

>  <ASA_polar>
439.18

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.74
9.00	-2.14
10.00	-3.40
11.00	-4.30
12.00	-6.16
13.00	-8.85
14.00	-11.07

>  <isoelectric_point>
2.67

>  <H_bonds_acceptors_multiplicity>
50

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	50.00
1.00	50.00
2.00	50.00
3.00	50.00
4.00	50.00
5.00	50.00
6.00	50.01
7.00	50.08
8.00	50.63
9.00	52.08
10.00	53.40
11.00	54.03
12.00	54.89
13.00	56.85
14.00	57.83

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	13.99
7.00	13.92
8.00	13.37
9.00	11.92
10.00	10.60
11.00	9.97
12.00	9.11
13.00	7.15
14.00	6.17

>  <refractivity>
263.39

>  <resonant_structures>
200

>  <number_of_bonds>
140

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
57

>  <aromatic_bonds>
29

>  <chain_bonds>
39

>  <number_of_ring_bonds>
47

>  <number_of_atoms>
133

>  <aliphatic_atoms>
51

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
28

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
33

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
46

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
7

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
190.60

>  <maximal_proj_radius>
10.34

>  <minimal_proj_area>
132.90

>  <minimal_proj_radius>
8.44

$$$$
PE000346
  Mrv0541 05091614202D          

 84 90  0  0  0  0            999 V2000
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   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5982   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63 32  1  0  0  0  0
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 49 84  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000346

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)50)3-8-27(49)62-15-26-32(53)36(57)41(69-43-38(59)35(56)31(52)25(14-46)66-43)44(67-26)68-40-33(54)28-20(48)11-19(63-42-37(58)34(55)30(51)24(13-45)65-42)12-21(28)64-39(40)17-4-6-18(47)7-5-17/h3-12.24-26.30-32.34-38.41-48.50-53.55-59H.13-15H2.1-2H3/b8-3+/t24-.25-.26-.30-.31-.32-.34+.35+.36+.37-.38-.41-.42-.43+.44-/m1/s1

>  <INCHI_KEY>
InChIKey=BKNOQASHVWHHNO-ZMOSUBDASA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
92.79606814239186

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
978.26411715

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C44H50O25

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.76

>  <JCHEM_LOGP>
-1.465190848333332

>  <ALOGPS_LOGS>
-2.80

>  <JCHEM_MASS>
978.8528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.657722522054213

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.074643991898574

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

>  <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

>  <JCHEM_REFRACTIVITY>
226.3273

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
1.56e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
978.85

>  <empirical_formula>
C44H50O25

>  <atomic_composition_%w>
C (53.99%) - H (5.15%) - O (40.86%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
508.53

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
13

>  <logP>
-1.47

>  <topological_PSA>
389.43

>  <molecular_polarizability>
89.81

>  <molecular_polarizability_avg>
92.65

>  <rotatable_bonds>
16

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC(OC)=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.47
1.00	-1.47
2.00	-1.47
3.00	-1.47
4.00	-1.47
5.00	-1.47
6.00	-1.47
7.00	-1.50
8.00	-1.77
9.00	-2.99
10.00	-5.20
11.00	-7.09
12.00	-8.16
13.00	-9.86
14.00	-13.05

>  <Balaba_index>
1.06

>  <Harary_index>
394.62

>  <hyper_Wiener_index>
168454

>  <Platt_index>
310

>  <Randic_index>
38.05

>  <Szeged_index>
36916

>  <Wiener_index>
23780

>  <Wiener_polarity>
131

>  <vdwaals_surface_area>
1231.10

>  <Accessible_Surface_Area>
991.24

>  <ASA_positive>
742.55

>  <ASA_negative>
248.69

>  <ASA_hydrophobic>
604.70

>  <ASA_polar>
386.54

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.68
9.00	-1.87
10.00	-2.77
11.00	-3.22
12.00	-4.53
13.00	-7.16
14.00	-9.71

>  <isoelectric_point>
2.77

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.00
4.00	48.00
5.00	48.00
6.00	48.01
7.00	48.08
8.00	48.61
9.00	49.92
10.00	50.80
11.00	51.09
12.00	51.80
13.00	53.42
14.00	55.00

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	12.99
7.00	12.92
8.00	12.39
9.00	11.08
10.00	10.20
11.00	9.91
12.00	9.20
13.00	7.58
14.00	6.00

>  <refractivity>
226.33

>  <resonant_structures>
200

>  <number_of_bonds>
125

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
52

>  <aromatic_bonds>
23

>  <chain_bonds>
34

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
119

>  <aliphatic_atoms>
47

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
29

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
40

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
193.76

>  <maximal_proj_radius>
10.52

>  <minimal_proj_area>
104.74

>  <minimal_proj_radius>
7.19

$$$$
PE000347
  Mrv0541 05091614222D          

 81 87  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1188    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909   -0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6629    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    1.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
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 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 32  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 65  1  0  0  0  0
 57 66  1  0  0  0  0
 23 67  1  6  0  0  0
 24 68  1  1  0  0  0
 25 69  1  6  0  0  0
 26 70  1  1  0  0  0
 27 71  1  1  0  0  0
 34 72  1  6  0  0  0
 35 73  1  1  0  0  0
 36 74  1  6  0  0  0
 37 75  1  1  0  0  0
 38 76  1  6  0  0  0
 45 77  1  6  0  0  0
 46 78  1  1  0  0  0
 47 79  1  6  0  0  0
 48 80  1  1  0  0  0
 49 81  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000347

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C42H46O24/c43-12-23-28(50)32(54)35(57)40(62-23)60-18-10-21(48)27-22(11-18)61-37(16-3-5-17(45)6-4-16)38(31(27)53)65-42-39(66-41-36(58)33(55)29(51)24(13-44)63-41)34(56)30(52)25(64-42)14-59-26(49)8-2-15-1-7-19(46)20(47)9-15/h1-11.23-25.28-30.32-36.39-48.50-52.54-58H.12-14H2/b8-2+/t23-.24-.25-.28-.29-.30-.32+.33+.34+.35-.36-.39-.40-.41+.42-/m1/s1

>  <INCHI_KEY>
InChIKey=MXOAIKMAXCNIJH-FOTKSCGOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
23

>  <JCHEM_AVERAGE_POLARIZABILITY>
87.8175518634376

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
934.2379024

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C42H46O24

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
-1.4534136386666665

>  <ALOGPS_LOGS>
-2.67

>  <JCHEM_MASS>
934.8002

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.644170129367497

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.069307440611656

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

>  <JCHEM_POLAR_SURFACE_AREA>
391.20000000000005

>  <JCHEM_REFRACTIVITY>
215.38180000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
1.98e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
934.80

>  <empirical_formula>
C42H46O24

>  <atomic_composition_%w>
C (53.96%) - H (4.96%) - O (41.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
479.24

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
14

>  <logP>
-1.45

>  <topological_PSA>
391.20

>  <molecular_polarizability>
85.37

>  <molecular_polarizability_avg>
87.63

>  <rotatable_bonds>
14

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.45
1.00	-1.45
2.00	-1.45
3.00	-1.45
4.00	-1.45
5.00	-1.45
6.00	-1.46
7.00	-1.49
8.00	-1.76
9.00	-3.00
10.00	-5.26
11.00	-7.15
12.00	-8.26
13.00	-10.30
14.00	-13.99

>  <Balaba_index>
1.11

>  <Harary_index>
371.97

>  <hyper_Wiener_index>
142205

>  <Platt_index>
302

>  <Randic_index>
36.56

>  <Szeged_index>
32790

>  <Wiener_index>
20886

>  <Wiener_polarity>
124

>  <vdwaals_surface_area>
1147.17

>  <Accessible_Surface_Area>
875.48

>  <ASA_positive>
621.39

>  <ASA_negative>
254.09

>  <ASA_hydrophobic>
467.90

>  <ASA_polar>
407.58

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.77
9.00	-2.01
10.00	-2.84
11.00	-3.35
12.00	-5.11
13.00	-8.09
14.00	-10.70

>  <isoelectric_point>
2.74

>  <H_bonds_acceptors_multiplicity>
46

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	46.00
1.00	46.00
2.00	46.00
3.00	46.00
4.00	46.00
5.00	46.00
6.00	46.01
7.00	46.08
8.00	46.62
9.00	47.96
10.00	48.82
11.00	49.11
12.00	49.95
13.00	51.99
14.00	53.39

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	13.99
7.00	13.92
8.00	13.38
9.00	12.04
10.00	11.18
11.00	10.89
12.00	10.05
13.00	8.01
14.00	6.61

>  <refractivity>
215.38

>  <resonant_structures>
200

>  <number_of_bonds>
118

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
49

>  <aromatic_bonds>
23

>  <chain_bonds>
31

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
112

>  <aliphatic_atoms>
44

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
26

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
40

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
185.85

>  <maximal_proj_radius>
10.38

>  <minimal_proj_area>
93.13

>  <minimal_proj_radius>
6.65

$$$$
PE000348
  Mrv0541 05091614242D          

 82 88  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909   -0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6629    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    1.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    0.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2292    1.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -0.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13 11  2  0  0  0  0
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  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
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  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 22 27  1  0  0  0  0
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 25 29  1  1  0  0  0
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 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
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 49 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 32  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 65  1  0  0  0  0
 57 66  1  0  0  0  0
 65 67  1  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  1  0  0  0
 25 70  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  1  0  0  0
 34 73  1  6  0  0  0
 35 74  1  1  0  0  0
 36 75  1  6  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 45 78  1  6  0  0  0
 46 79  1  1  0  0  0
 47 80  1  6  0  0  0
 48 81  1  1  0  0  0
 49 82  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000348

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-22-10-16(2-8-20(22)47)3-9-27(49)60-15-26-31(52)35(56)40(67-42-37(58)34(55)30(51)25(14-45)64-42)43(65-26)66-39-32(53)28-21(48)11-19(61-41-36(57)33(54)29(50)24(13-44)63-41)12-23(28)62-38(39)17-4-6-18(46)7-5-17/h2-12.24-26.29-31.33-37.40-48.50-52.54-58H.13-15H2.1H3/b9-3+/t24-.25-.26-.29-.30-.31-.33+.34+.35+.36-.37-.40-.41-.42+.43-/m1/s1

>  <INCHI_KEY>
InChIKey=IZYVWRVNTCGCKC-YDGQQEEZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
23

>  <JCHEM_AVERAGE_POLARIZABILITY>
89.73998229899566

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
948.253552464

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C43H48O24

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.72

>  <JCHEM_LOGP>
-1.3075195826666666

>  <ALOGPS_LOGS>
-2.76

>  <JCHEM_MASS>
948.8268

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.714333263704871

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.09462967685697

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

>  <JCHEM_POLAR_SURFACE_AREA>
380.20000000000005

>  <JCHEM_REFRACTIVITY>
219.8641

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
1.66e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
948.83

>  <empirical_formula>
C43H48O24

>  <atomic_composition_%w>
C (54.43%) - H (5.1%) - O (40.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
504.85

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
13

>  <logP>
-1.31

>  <topological_PSA>
380.20

>  <molecular_polarizability>
87.25

>  <molecular_polarizability_avg>
89.52

>  <rotatable_bonds>
15

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(OC)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.31
1.00	-1.31
2.00	-1.31
3.00	-1.31
4.00	-1.31
5.00	-1.31
6.00	-1.31
7.00	-1.34
8.00	-1.60
9.00	-2.71
10.00	-4.64
11.00	-6.48
12.00	-7.82
13.00	-9.71
14.00	-12.93

>  <Balaba_index>
1.09

>  <Harary_index>
379.08

>  <hyper_Wiener_index>
151261

>  <Platt_index>
304

>  <Randic_index>
37.10

>  <Szeged_index>
34178

>  <Wiener_index>
21866

>  <Wiener_polarity>
126

>  <vdwaals_surface_area>
1184.59

>  <Accessible_Surface_Area>
913.78

>  <ASA_positive>
668.51

>  <ASA_negative>
245.27

>  <ASA_hydrophobic>
532.27

>  <ASA_polar>
381.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.62
9.00	-1.66
10.00	-2.53
11.00	-3.17
12.00	-4.52
13.00	-7.16
14.00	-9.71

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
46

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	46.00
1.00	46.00
2.00	46.00
3.00	46.00
4.00	46.00
5.00	46.00
6.00	46.01
7.00	46.08
8.00	46.57
9.00	47.70
10.00	48.53
11.00	49.04
12.00	49.80
13.00	51.42
14.00	53.00

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	12.99
7.00	12.92
8.00	12.43
9.00	11.30
10.00	10.47
11.00	9.96
12.00	9.20
13.00	7.58
14.00	6.00

>  <refractivity>
219.86

>  <resonant_structures>
200

>  <number_of_bonds>
121

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
23

>  <chain_bonds>
32

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
115

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
27

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
40

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
185.31

>  <maximal_proj_radius>
10.36

>  <minimal_proj_area>
98.54

>  <minimal_proj_radius>
6.77

$$$$
PE000349
  Mrv0541 05091614262D          

 39 42  0  0  0  0            999 V2000
    2.5004   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000349

>  <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5.14.18.20-21.24-28.32.34-35H.6-7H2.(H.29.30)

>  <INCHI_KEY>
InChIKey=NBQPHANHNTWDML-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.41532544508531

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
550.095870034

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O15

>  <JCHEM_IUPAC>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <ALOGPS_LOGP>
1.14

>  <JCHEM_LOGP>
0.18851856033333286

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
550.4225

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.434446338676964

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.485540973659636

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

>  <JCHEM_POLAR_SURFACE_AREA>
249.96999999999997

>  <JCHEM_REFRACTIVITY>
124.77109999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.16e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <IUPAC_name>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <mass>
550.42

>  <empirical_formula>
C24H22O15

>  <atomic_composition_%w>
C (52.37%) - H (4.03%) - O (43.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
179.75

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
0.19

>  <topological_PSA>
249.97

>  <molecular_polarizability>
48.56

>  <molecular_polarizability_avg>
50.42

>  <rotatable_bonds>
8

>  <SMILES_format>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C1O

>  <logD>
0.00	0.19
1.00	0.19
2.00	0.17
3.00	0.07
4.00	-0.44
5.00	-1.35
6.00	-2.42
7.00	-3.70
8.00	-4.91
9.00	-6.15
10.00	-7.76
11.00	-9.19
12.00	-10.10
13.00	-11.68
14.00	-14.11

>  <Balaba_index>
1.45

>  <Harary_index>
177.75

>  <hyper_Wiener_index>
23323

>  <Platt_index>
124

>  <Randic_index>
18.37

>  <Szeged_index>
7806

>  <Wiener_index>
4896

>  <Wiener_polarity>
70

>  <vdwaals_surface_area>
658.07

>  <Accessible_Surface_Area>
690.96

>  <ASA_positive>
444.44

>  <ASA_negative>
246.52

>  <ASA_hydrophobic>
316.69

>  <ASA_polar>
374.27

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.03
3.00	-0.25
4.00	-0.77
5.00	-1.01
6.00	-1.27
7.00	-1.83
8.00	-2.29
9.00	-3.15
10.00	-3.86
11.00	-4.20
12.00	-5.10
13.00	-6.29
14.00	-7.06

>  <isoelectric_point>
0.13

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.03
3.00	28.25
4.00	28.77
5.00	29.01
6.00	29.27
7.00	29.82
8.00	30.26
9.00	31.17
10.00	31.87
11.00	32.12
12.00	32.87
13.00	34.16
14.00	35.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.97
3.00	7.75
4.00	7.23
5.00	6.99
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.13
11.00	3.88
12.00	3.13
13.00	1.84
14.00	1.00

>  <refractivity>
124.77

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
61

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;0;0;0;1;1;0;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;2;2;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
125.71

>  <maximal_proj_radius>
8.17

>  <minimal_proj_area>
74.21

>  <minimal_proj_radius>
6.25

$$$$
PE000350
  Mrv0541 05091614272D          

 43 46  0  0  0  0            999 V2000
   -2.9524    3.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814    3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    4.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0945   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6199   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6199    0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0946    0.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3344    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3814   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -3.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -1.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -0.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 36 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 23 39  1  6  0  0  0
 24 40  1  1  0  0  0
 25 41  1  6  0  0  0
 26 42  1  1  0  0  0
 27 43  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000350

>  <SMILES>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6.14.18.20-21.24-27.31.33-34H.7-8H2.(H.28.29)/t14-.18-.20+.21-.24+/m1/s1

>  <INCHI_KEY>
InChIKey=XEXCLTHHXIWUHO-UJKBSQBPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.689672893778926

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
534.100955412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O14

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <ALOGPS_LOGP>
1.21

>  <JCHEM_LOGP>
0.49208388199999986

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
534.4231

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.434374749024219

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.4855408992338304

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817

>  <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998

>  <JCHEM_REFRACTIVITY>
122.79019999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
8.22e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <IUPAC_name>
3-{[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid

>  <mass>
534.42

>  <empirical_formula>
C24H22O14

>  <atomic_composition_%w>
C (53.94%) - H (4.15%) - O (41.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
175.05

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
0.49

>  <topological_PSA>
229.74

>  <molecular_polarizability>
47.87

>  <molecular_polarizability_avg>
49.39

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@]1(COC(=O)CC(O)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.49
1.00	0.49
2.00	0.48
3.00	0.37
4.00	-0.14
5.00	-1.05
6.00	-2.12
7.00	-3.40
8.00	-4.61
9.00	-5.86
10.00	-7.47
11.00	-8.88
12.00	-9.58
13.00	-10.48
14.00	-12.13

>  <Balaba_index>
1.47

>  <Harary_index>
170.68

>  <hyper_Wiener_index>
21757

>  <Platt_index>
150

>  <Randic_index>
19.67

>  <Szeged_index>
7327

>  <Wiener_index>
4598

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
642.51

>  <Accessible_Surface_Area>
665.28

>  <ASA_positive>
420.21

>  <ASA_negative>
245.08

>  <ASA_hydrophobic>
333.96

>  <ASA_polar>
331.32

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.03
3.00	-0.25
4.00	-0.77
5.00	-1.01
6.00	-1.27
7.00	-1.83
8.00	-2.29
9.00	-3.16
10.00	-3.84
11.00	-4.05
12.00	-4.47
13.00	-5.35
14.00	-6.07

>  <isoelectric_point>
0.13

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.00
2.00	26.03
3.00	26.25
4.00	26.77
5.00	27.01
6.00	27.27
7.00	27.82
8.00	28.27
9.00	29.18
10.00	29.86
11.00	30.04
12.00	30.42
13.00	31.27
14.00	32.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.97
3.00	6.75
4.00	6.23
5.00	5.99
6.00	5.73
7.00	5.18
8.00	4.73
9.00	3.82
10.00	3.14
11.00	2.96
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
122.79

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
60

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
123.05

>  <maximal_proj_radius>
8.08

>  <minimal_proj_area>
80.35

>  <minimal_proj_radius>
6.62

$$$$
25202794
  Mrv0541 05091614292D          

 31 34  0  0  1  0            999 V2000
    4.5079   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.7752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -1.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 13  5  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1   8  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000351

>  <SMILES>
C[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC([O-])=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8.15.17-18.21-25.27-28H.1H3/p-1/t8-.15-.17+.18+.21+/m0/s1

>  <INCHI_KEY>
InChIKey=SOSLMHZOJATCCP-MKMJNHTISA-M

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.911286973227156

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
431.097821828

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C21H19O10

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate

>  <ALOGPS_LOGP>
1.38

>  <JCHEM_LOGP>
1.2056399923333339

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
431.3696

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440207074122368

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890365868331

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

>  <JCHEM_POLAR_SURFACE_AREA>
168.97

>  <JCHEM_REFRACTIVITY>
116.3012

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.19e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-5-olate

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate

>  <mass>
431.37

>  <empirical_formula>
C21H19O10

>  <atomic_composition_%w>
C (58.47%) - H (4.44%) - O (37.09%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
212.47

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
1.21

>  <topological_PSA>
168.97

>  <molecular_polarizability>
40.57

>  <molecular_polarizability_avg>
40.91

>  <rotatable_bonds>
3

>  <SMILES_format>
C[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC([O-])=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	1.21
1.00	1.21
2.00	1.21
3.00	1.21
4.00	1.20
5.00	1.19
6.00	1.07
7.00	0.53
8.00	-0.41
9.00	-1.62
10.00	-3.23
11.00	-4.64
12.00	-5.33
13.00	-6.21
14.00	-7.83

>  <Balaba_index>
1.38

>  <Harary_index>
131.25

>  <hyper_Wiener_index>
9495

>  <Platt_index>
102

>  <Randic_index>
14.67

>  <Szeged_index>
4340

>  <Wiener_index>
2472

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
530.42

>  <Accessible_Surface_Area>
534.02

>  <ASA_positive>
351.17

>  <ASA_negative>
182.86

>  <ASA_hydrophobic>
307.08

>  <ASA_polar>
226.95

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.05
12.00	-3.45
13.00	-4.30
14.00	-5.05

>  <isoelectric_point>
1.61

>  <H_bonds_acceptors_multiplicity>
21

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.27
7.00	20.82
8.00	21.27
9.00	22.18
10.00	22.86
11.00	23.04
12.00	23.41
13.00	24.23
14.00	24.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.18
8.00	4.73
9.00	3.82
10.00	3.14
11.00	2.96
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
116.30

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
100.14

>  <maximal_proj_radius>
7.66

>  <minimal_proj_area>
63.74

>  <minimal_proj_radius>
5.61

$$$$
PE000352
  Mrv0541 05091614302D          

 50 54  0  0  0  0            999 V2000
    1.2231    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    4.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    4.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    4.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123    3.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    3.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    4.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    4.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    2.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704    2.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0559   -0.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503   -3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414   -2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662   -3.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5793   -4.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -3.6960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000352

>  <SMILES>
OCC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H32O20/c31-7-15-20(38)23(41)25(43)29(48-15)46-10-4-13(34)19-14(5-10)47-27(9-1-2-11(32)12(33)3-9)28(22(19)40)50-30-26(44)24(42)21(39)16(49-30)8-45-18(37)6-17(35)36/h1-5.15-16.20-21.23-26.29-34.38-39.41-44H.6-8H2.(H.35.36)

>  <INCHI_KEY>
InChIKey=ZLQYEKDHCDLAGO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
65.66153430446674

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
712.148693464

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H32O20

>  <JCHEM_IUPAC>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <ALOGPS_LOGP>
-0.01

>  <JCHEM_LOGP>
-2.0795495329999993

>  <ALOGPS_LOGS>
-2.40

>  <JCHEM_MASS>
712.5631

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.107108661648946

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.4860199186180036

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.67894659673041

>  <JCHEM_POLAR_SURFACE_AREA>
329.11999999999995

>  <JCHEM_REFRACTIVITY>
156.91550000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
2.86e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <IUPAC_name>
3-[(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid

>  <mass>
712.56

>  <empirical_formula>
C30H32O20

>  <atomic_composition_%w>
C (50.57%) - H (4.53%) - O (44.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
284.63

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-2.08

>  <topological_PSA>
329.12

>  <molecular_polarizability>
62.37

>  <molecular_polarizability_avg>
65.66

>  <rotatable_bonds>
11

>  <SMILES_format>
OCC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C(O)=C4)=C(OC4OC(COC(=O)CC(O)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

>  <logD>
0.00	-2.08
1.00	-2.08
2.00	-2.09
3.00	-2.20
4.00	-2.71
5.00	-3.60
6.00	-4.56
7.00	-5.33
8.00	-5.85
9.00	-6.94
10.00	-8.56
11.00	-9.65
12.00	-10.44
13.00	-12.47
14.00	-15.68

>  <Balaba_index>
1.33

>  <Harary_index>
251.39

>  <hyper_Wiener_index>
57949

>  <Platt_index>
160

>  <Randic_index>
23.60

>  <Szeged_index>
16125

>  <Wiener_index>
9933

>  <Wiener_polarity>
93

>  <vdwaals_surface_area>
863.81

>  <Accessible_Surface_Area>
826.85

>  <ASA_positive>
544.75

>  <ASA_negative>
282.10

>  <ASA_hydrophobic>
377.21

>  <ASA_polar>
449.64

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.03
3.00	-0.25
4.00	-0.77
5.00	-0.97
6.00	-1.01
7.00	-1.10
8.00	-1.66
9.00	-2.63
10.00	-2.99
11.00	-3.35
12.00	-4.72
13.00	-6.75
14.00	-8.43

>  <isoelectric_point>
0.42

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.03
3.00	38.25
4.00	38.77
5.00	38.97
6.00	39.00
7.00	39.07
8.00	39.55
9.00	40.57
10.00	40.96
11.00	41.17
12.00	42.17
13.00	43.80
14.00	45.07

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	10.97
3.00	10.75
4.00	10.23
5.00	10.03
6.00	10.00
7.00	9.93
8.00	9.45
9.00	8.43
10.00	8.04
11.00	7.83
12.00	6.83
13.00	5.20
14.00	3.93

>  <refractivity>
156.92

>  <resonant_structures>
200

>  <number_of_bonds>
86

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
37

>  <aromatic_bonds>
17

>  <chain_bonds>
25

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
82

>  <aliphatic_atoms>
34

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
22

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;0;0;1;1;0;2;1;1;1;1;2;0;0;1;1;0;1;1;0;0;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
146.92

>  <maximal_proj_radius>
9.18

>  <minimal_proj_area>
86.10

>  <minimal_proj_radius>
6.48

$$$$
5281678
  Mrv0541 05091614312D          

 24 26  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000353

>  <SMILES>
COC1=C(O)C2=C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5.17-19.21-22H.1H3

>  <INCHI_KEY>
InChIKey=JMIFIYIEXODVTO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.580566246186976

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
332.05321736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O8

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.82

>  <JCHEM_LOGP>
1.998628198333333

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
332.2617

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.845735081889953

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.947215548984535

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.013407143613592

>  <JCHEM_POLAR_SURFACE_AREA>
136.68

>  <JCHEM_REFRACTIVITY>
83.32540000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.46e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
patuletin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5.7-trihydroxy-6-methoxy-4H-chromen-4-one

>  <mass>
332.26

>  <empirical_formula>
C16H12O8

>  <atomic_composition_%w>
C (57.84%) - H (3.64%) - O (38.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
140.60

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
2.00

>  <topological_PSA>
136.68

>  <molecular_polarizability>
30.98

>  <molecular_polarizability_avg>
31.58

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OC(=C(O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.95
7.00	1.66
8.00	0.80
9.00	-0.57
10.00	-2.29
11.00	-4.30
12.00	-5.99
13.00	-7.39
14.00	-8.74

>  <Balaba_index>
1.62

>  <Harary_index>
90.19

>  <hyper_Wiener_index>
4354

>  <Platt_index>
78

>  <Randic_index>
11.35

>  <Szeged_index>
2321

>  <Wiener_index>
1257

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
395.52

>  <Accessible_Surface_Area>
485.67

>  <ASA_positive>
324.53

>  <ASA_negative>
161.14

>  <ASA_hydrophobic>
258.94

>  <ASA_polar>
226.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.11
7.00	-0.59
8.00	-1.34
9.00	-2.40
10.00	-3.30
11.00	-3.89
12.00	-4.22
13.00	-4.75
14.00	-4.97

>  <isoelectric_point>
2.08

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.01
6.00	16.10
7.00	16.56
8.00	17.23
9.00	18.04
10.00	19.00
11.00	19.78
12.00	20.10
13.00	20.60
14.00	20.94

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.99
6.00	4.90
7.00	4.44
8.00	3.77
9.00	2.96
10.00	2.00
11.00	1.22
12.00	0.90
13.00	0.40
14.00	0.06

>  <refractivity>
83.33

>  <resonant_structures>
200

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.02

>  <maximal_proj_radius>
8.07

>  <minimal_proj_area>
36.88

>  <minimal_proj_radius>
4.24

$$$$
5281680
  Mrv0541 05091614322D          

 23 25  0  0  0  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000354

>  <SMILES>
OC1=CC2=C(C(O)=C1O)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4.16-20.22H

>  <INCHI_KEY>
InChIKey=ZVOLCUVKHLEPEV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.47550474836232

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
318.037567296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O8

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5.6.7-tetrahydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.70

>  <JCHEM_LOGP>
1.8527341423333332

>  <ALOGPS_LOGS>
-2.99

>  <JCHEM_MASS>
318.2351

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.7113458446651215

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.612737323406544

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.048040112763073

>  <JCHEM_POLAR_SURFACE_AREA>
147.68

>  <JCHEM_REFRACTIVITY>
78.84310000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.22e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
quercetagetin

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5.6.7-tetrahydroxy-4H-chromen-4-one

>  <mass>
318.24

>  <empirical_formula>
C15H10O8

>  <atomic_composition_%w>
C (56.61%) - H (3.17%) - O (40.22%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
135.27

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.85

>  <topological_PSA>
147.68

>  <molecular_polarizability>
29.09

>  <molecular_polarizability_avg>
29.50

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C=C2O1

>  <logD>
0.00	1.85
1.00	1.85
2.00	1.85
3.00	1.85
4.00	1.85
5.00	1.84
6.00	1.76
7.00	1.31
8.00	0.36
9.00	-0.97
10.00	-2.72
11.00	-4.76
12.00	-6.32
13.00	-7.76
14.00	-9.59

>  <Balaba_index>
1.68

>  <Harary_index>
85.03

>  <hyper_Wiener_index>
3703

>  <Platt_index>
76

>  <Randic_index>
10.81

>  <Szeged_index>
2072

>  <Wiener_index>
1110

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
358.51

>  <Accessible_Surface_Area>
436.62

>  <ASA_positive>
266.23

>  <ASA_negative>
170.39

>  <ASA_hydrophobic>
178.03

>  <ASA_polar>
258.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.20
7.00	-0.77
8.00	-1.44
9.00	-2.52
10.00	-3.44
11.00	-3.94
12.00	-4.29
13.00	-5.05
14.00	-5.77

>  <isoelectric_point>
1.92

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.02
6.00	16.20
7.00	16.75
8.00	17.31
9.00	18.18
10.00	19.17
11.00	19.85
12.00	20.15
13.00	20.87
14.00	21.73

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.98
6.00	5.80
7.00	5.25
8.00	4.69
9.00	3.82
10.00	2.83
11.00	2.15
12.00	1.85
13.00	1.13
14.00	0.27

>  <refractivity>
78.84

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
86.18

>  <maximal_proj_radius>
7.44

>  <minimal_proj_area>
37.54

>  <minimal_proj_radius>
4.16

$$$$
5321435
  Mrv0541 05091614342D          

 25 27  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2937   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000355

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6.18-19.21-22H.1-2H3

>  <INCHI_KEY>
InChIKey=XWIDINOKCRFVHQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.66140230055588

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
346.068867424

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O8

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
2.1445222543333333

>  <ALOGPS_LOGS>
-3.40

>  <JCHEM_MASS>
346.2883

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.933554957482169

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.956183428642925

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.981485295419332

>  <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

>  <JCHEM_REFRACTIVITY>
87.80770000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.39e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
spinacetin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
346.29

>  <empirical_formula>
C17H14O8

>  <atomic_composition_%w>
C (58.96%) - H (4.07%) - O (36.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
145.96

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
2.14

>  <topological_PSA>
125.68

>  <molecular_polarizability>
32.87

>  <molecular_polarizability_avg>
33.67

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	2.14
1.00	2.14
2.00	2.14
3.00	2.14
4.00	2.14
5.00	2.14
6.00	2.10
7.00	1.82
8.00	1.02
9.00	-0.18
10.00	-1.72
11.00	-3.73
12.00	-5.50
13.00	-6.64
14.00	-7.38

>  <Balaba_index>
1.55

>  <Harary_index>
95.34

>  <hyper_Wiener_index>
5063

>  <Platt_index>
80

>  <Randic_index>
11.88

>  <Szeged_index>
2578

>  <Wiener_index>
1416

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
432.55

>  <Accessible_Surface_Area>
540.83

>  <ASA_positive>
389.45

>  <ASA_negative>
151.38

>  <ASA_hydrophobic>
341.37

>  <ASA_polar>
199.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.55
8.00	-1.14
9.00	-1.91
10.00	-2.97
11.00	-3.81
12.00	-3.98
13.00	-4.00
14.00	-4.00

>  <isoelectric_point>
2.11

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.01
6.00	16.10
7.00	16.54
8.00	17.11
9.00	17.83
10.00	18.78
11.00	19.64
12.00	19.95
13.00	20.00
14.00	20.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.99
6.00	3.90
7.00	3.46
8.00	2.89
9.00	2.17
10.00	1.22
11.00	0.36
12.00	0.05
13.00	0.00
14.00	0.00

>  <refractivity>
87.81

>  <resonant_structures>
200

>  <number_of_bonds>
41

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
39

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
98.09

>  <maximal_proj_radius>
8.29

>  <minimal_proj_area>
42.44

>  <minimal_proj_radius>
4.55

$$$$
PE000356
  Mrv0541 05091614352D          

 55 60  0  0  0  0            999 V2000
   -0.2121   -1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992   -0.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -1.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -2.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -4.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    2.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    3.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    0.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    2.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    4.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    3.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 51  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 55  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000356

>  <SMILES>
COC1=C(O)C2=C(OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C2=O)C2=CC=C(O)C(O)=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47.8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5.15-16.18-19.22-24.28-32.34-41.43-47H.6-9H2.1H3

>  <INCHI_KEY>
InChIKey=IQBTXBIIGNASBG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
75.03076631214662

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
788.201122964

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O22

>  <JCHEM_IUPAC>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.74

>  <JCHEM_LOGP>
-3.349841267333333

>  <ALOGPS_LOGS>
-1.92

>  <JCHEM_MASS>
788.6575

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.530218289185255

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.950442208395885

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311352047

>  <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

>  <JCHEM_REFRACTIVITY>
174.8222

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
9.58e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxychromen-4-one

>  <IUPAC_name>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <mass>
788.66

>  <empirical_formula>
C33H40O22

>  <atomic_composition_%w>
C (50.26%) - H (5.11%) - O (44.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
402.04

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
13

>  <logP>
-3.35

>  <topological_PSA>
353.90

>  <molecular_polarizability>
69.85

>  <molecular_polarizability_avg>
74.82

>  <rotatable_bonds>
11

>  <SMILES_format>
COC1=C(O)C=C2OC(=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3OC3OCC(O)(CO)C3O)C(=O)C2=C1O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	-3.35
1.00	-3.35
2.00	-3.35
3.00	-3.35
4.00	-3.35
5.00	-3.35
6.00	-3.39
7.00	-3.67
8.00	-4.40
9.00	-5.20
10.00	-5.91
11.00	-6.74
12.00	-7.31
13.00	-7.45
14.00	-7.47

>  <Balaba_index>
1.21

>  <Harary_index>
296.83

>  <hyper_Wiener_index>
64347

>  <Platt_index>
182

>  <Randic_index>
26.04

>  <Szeged_index>
18339

>  <Wiener_index>
11778

>  <Wiener_polarity>
109

>  <vdwaals_surface_area>
979.48

>  <Accessible_Surface_Area>
914.12

>  <ASA_positive>
669.87

>  <ASA_negative>
244.25

>  <ASA_hydrophobic>
470.61

>  <ASA_polar>
443.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.57
8.00	-1.21
9.00	-1.95
10.00	-2.70
11.00	-3.58
12.00	-5.74
13.00	-8.12
14.00	-9.96

>  <isoelectric_point>
2.19

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.01
6.00	44.10
7.00	44.55
8.00	45.16
9.00	45.92
10.00	46.70
11.00	47.20
12.00	48.46
13.00	50.50
14.00	51.72

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.99
6.00	12.90
7.00	12.45
8.00	11.84
9.00	11.08
10.00	10.30
11.00	9.80
12.00	8.54
13.00	6.50
14.00	5.28

>  <refractivity>
174.82

>  <resonant_structures>
200

>  <number_of_bonds>
100

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
17

>  <chain_bonds>
26

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
95

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
22

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
33

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;0;1;1;1;0;0;1;1;1;0;0;0;1;2;2;1;0;1;1;1;0;0;1;1;0;0;1;1;1;1;1;0;0;1;1;1;0;0;1;1;0;1;1;1;0;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
169.74

>  <maximal_proj_radius>
10.30

>  <minimal_proj_area>
101.69

>  <minimal_proj_radius>
8.12

$$$$
PE000357
  Mrv0541 05091614362D          

 56 61  0  0  0  0            999 V2000
    2.7934   -0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -2.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -4.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666   -3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -3.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -2.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    4.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5071    5.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    3.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207    2.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -0.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -0.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1821    0.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 48  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
 48 52  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 53  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000357

>  <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47.9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6.16-17.19-20.23-25.29-33.35-41.43-47H.7-10H2.1-2H3

>  <INCHI_KEY>
InChIKey=NVYWCFHFPXGDKS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
76.61014322277333

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
802.216773028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C34H42O22

>  <JCHEM_IUPAC>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.67

>  <JCHEM_LOGP>
-3.2039472113333325

>  <ALOGPS_LOGS>
-2.04

>  <JCHEM_MASS>
802.6841

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.928238714252894

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.957613727546949

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

>  <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003

>  <JCHEM_REFRACTIVITY>
179.30450000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
12

>  <ALOGPS_SOLUBILITY>
7.33e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

>  <IUPAC_name>
3-[(3-{[3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl)oxy]-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
802.68

>  <empirical_formula>
C34H42O22

>  <atomic_composition_%w>
C (50.87%) - H (5.27%) - O (43.85%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
423.07

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
12

>  <logP>
-3.20

>  <topological_PSA>
342.90

>  <molecular_polarizability>
71.72

>  <molecular_polarizability_avg>
76.73

>  <rotatable_bonds>
12

>  <SMILES_format>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	-3.20
1.00	-3.20
2.00	-3.20
3.00	-3.20
4.00	-3.20
5.00	-3.21
6.00	-3.25
7.00	-3.53
8.00	-4.29
9.00	-5.35
10.00	-6.76
11.00	-8.43
12.00	-9.86
13.00	-11.93
14.00	-15.47

>  <Balaba_index>
1.19

>  <Harary_index>
304.49

>  <hyper_Wiener_index>
67901

>  <Platt_index>
184

>  <Randic_index>
26.58

>  <Szeged_index>
19192

>  <Wiener_index>
12335

>  <Wiener_polarity>
111

>  <vdwaals_surface_area>
1017.91

>  <Accessible_Surface_Area>
913.40

>  <ASA_positive>
701.86

>  <ASA_negative>
211.54

>  <ASA_hydrophobic>
551.98

>  <ASA_polar>
361.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.54
8.00	-1.04
9.00	-1.69
10.00	-2.62
11.00	-3.35
12.00	-5.00
13.00	-7.15
14.00	-8.96

>  <isoelectric_point>
2.20

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.01
6.00	44.10
7.00	44.53
8.00	45.03
9.00	45.67
10.00	46.63
11.00	47.13
12.00	48.06
13.00	49.75
14.00	51.30

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.99
6.00	11.90
7.00	11.47
8.00	10.97
9.00	10.33
10.00	9.37
11.00	8.87
12.00	7.94
13.00	6.25
14.00	4.70

>  <refractivity>
179.30

>  <resonant_structures>
200

>  <number_of_bonds>
103

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
44

>  <aromatic_bonds>
17

>  <chain_bonds>
27

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
98

>  <aliphatic_atoms>
40

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
23

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
33

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;0;0;0;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
179.16

>  <maximal_proj_radius>
10.30

>  <minimal_proj_area>
97.38

>  <minimal_proj_radius>
7.87

$$$$
PE000358
  Mrv0541 05091614382D          

 80 86  0  0  0  0            999 V2000
   -3.8893    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000358

>  <SMILES>
[H][C@@]1(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)O[C@@]2([H])OC2=C(OC3=C(C(O)=C(OC)C(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O25/c1-59-22-9-16(3-6-19(22)47)4-8-26(50)66-37-32(55)28(51)24(12-44)64-40(37)61-13-25-29(52)33(56)38(68-42-39(57)43(58.14-45)15-62-42)41(65-25)67-36-31(54)27-23(11-21(49)35(60-2)30(27)53)63-34(36)17-5-7-18(46)20(48)10-17/h3-11.24-25.28-29.32-33.37-42.44-49.51-53.55-58H.12-15H2.1-2H3/b8-4+/t24-.25-.28-.29-.32+.33+.37-.38-.39+.40-.41+.42+.43-/m1/s1

>  <INCHI_KEY>
InChIKey=VSMDAOFJZBLZOB-JFGFUAGISA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
93.09042896157344

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
964.248467086

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C43H48O25

>  <JCHEM_IUPAC>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
1.00

>  <JCHEM_LOGP>
-0.777187136666667

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
964.8262

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.511280214592334

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.949918718087245

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.693721592052258

>  <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

>  <JCHEM_REFRACTIVITY>
222.83400000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
1.49e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
964.83

>  <empirical_formula>
C43H48O25

>  <atomic_composition_%w>
C (53.53%) - H (5.01%) - O (41.46%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
455.42

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
13

>  <logP>
-0.78

>  <topological_PSA>
389.43

>  <molecular_polarizability>
87.99

>  <molecular_polarizability_avg>
92.86

>  <rotatable_bonds>
16

>  <SMILES_format>
[H][C@@]1(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)O[C@@]2([H])OC2=C(OC3=CC(O)=C(OC)C(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-0.78
1.00	-0.78
2.00	-0.78
3.00	-0.78
4.00	-0.78
5.00	-0.78
6.00	-0.82
7.00	-1.09
8.00	-1.83
9.00	-2.63
10.00	-3.34
11.00	-4.16
12.00	-4.74
13.00	-4.88
14.00	-4.90

>  <Balaba_index>
1.10

>  <Harary_index>
391.41

>  <hyper_Wiener_index>
149563

>  <Platt_index>
292

>  <Randic_index>
36.50

>  <Szeged_index>
32758

>  <Wiener_index>
22142

>  <Wiener_polarity>
130

>  <vdwaals_surface_area>
1209.85

>  <Accessible_Surface_Area>
1140.49

>  <ASA_positive>
823.85

>  <ASA_negative>
316.64

>  <ASA_hydrophobic>
698.74

>  <ASA_polar>
441.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.11
7.00	-0.57
8.00	-1.24
9.00	-2.11
10.00	-3.23
11.00	-4.29
12.00	-6.03
13.00	-8.44
14.00	-10.49

>  <isoelectric_point>
2.29

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.00
4.00	48.00
5.00	48.01
6.00	48.10
7.00	48.55
8.00	49.17
9.00	50.04
10.00	51.27
11.00	52.09
12.00	53.16
13.00	54.71
14.00	55.75

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.99
6.00	12.90
7.00	12.45
8.00	11.83
9.00	10.96
10.00	9.73
11.00	8.91
12.00	7.84
13.00	6.29
14.00	5.25

>  <refractivity>
222.83

>  <resonant_structures>
200

>  <number_of_bonds>
122

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
51

>  <aromatic_bonds>
23

>  <chain_bonds>
34

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
116

>  <aliphatic_atoms>
46

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
29

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
189.97

>  <maximal_proj_radius>
11.36

>  <minimal_proj_area>
129.33

>  <minimal_proj_radius>
7.96

$$$$
PE000359
  Mrv0541 05091614392D          

 78 84  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000359

>  <SMILES>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=C(OC)C(O)=C4C3=O)C3=CC=C(O)C(OC)=C3)OC(CO[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57.15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12.24-25.28-29.32-33.37-42.44-48.50-52.54-57H.13-16H2.1-2H3/b10-5+/t24-.25?.28+.29+.32-.33-.37+.38+.39-.40+.41-.42-.43+/m0/s1

>  <INCHI_KEY>
InChIKey=CRMQLXUPYMVANT-FXDLSBRASA-N

>  <JCHEM_ACCEPTOR_COUNT>
23

>  <JCHEM_AVERAGE_POLARIZABILITY>
91.91951431703734

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
948.253552464

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C43H48O24

>  <JCHEM_IUPAC>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
1.03

>  <JCHEM_LOGP>
-0.4736218149999986

>  <ALOGPS_LOGS>
-2.88

>  <JCHEM_MASS>
948.8268

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.803275146180827

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.956044827972782

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

>  <JCHEM_POLAR_SURFACE_AREA>
369.20000000000005

>  <JCHEM_REFRACTIVITY>
220.85310000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
1.25e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <mass>
948.83

>  <empirical_formula>
C43H48O24

>  <atomic_composition_%w>
C (54.43%) - H (5.1%) - O (40.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
443.39

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
12

>  <logP>
-0.47

>  <topological_PSA>
369.20

>  <molecular_polarizability>
87.31

>  <molecular_polarizability_avg>
91.97

>  <rotatable_bonds>
16

>  <SMILES_format>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=C(OC)C(O)=C4C3=O)C3=CC=C(O)C(OC)=C3)OC(CO[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-0.47
1.00	-0.47
2.00	-0.47
3.00	-0.47
4.00	-0.47
5.00	-0.48
6.00	-0.52
7.00	-0.79
8.00	-1.52
9.00	-2.33
10.00	-3.03
11.00	-3.86
12.00	-4.43
13.00	-4.57
14.00	-4.59

>  <Balaba_index>
1.13

>  <Harary_index>
384.74

>  <hyper_Wiener_index>
137821

>  <Platt_index>
282

>  <Randic_index>
35.74

>  <Szeged_index>
31259

>  <Wiener_index>
20984

>  <Wiener_polarity>
127

>  <vdwaals_surface_area>
1197.42

>  <Accessible_Surface_Area>
1056.47

>  <ASA_positive>
767.76

>  <ASA_negative>
288.70

>  <ASA_hydrophobic>
665.75

>  <ASA_polar>
390.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.55
8.00	-1.12
9.00	-2.08
10.00	-3.38
11.00	-4.15
12.00	-5.33
13.00	-7.48
14.00	-9.49

>  <isoelectric_point>
2.30

>  <H_bonds_acceptors_multiplicity>
46

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	46.00
1.00	46.00
2.00	46.00
3.00	46.00
4.00	46.00
5.00	46.01
6.00	46.10
7.00	46.54
8.00	47.06
9.00	47.96
10.00	49.42
11.00	50.07
12.00	50.81
13.00	52.33
14.00	53.67

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.99
6.00	11.90
7.00	11.46
8.00	10.94
9.00	10.04
10.00	8.58
11.00	7.93
12.00	7.19
13.00	5.67
14.00	4.33

>  <refractivity>
220.85

>  <resonant_structures>
200

>  <number_of_bonds>
121

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
23

>  <chain_bonds>
33

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
115

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
28

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;0;0;0;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;0;1;1;0;1;1;1;0;0;0;0;1;1;0;1;0;1;0;0;1;1;0;0;1;1;1;1;1;1;1;1;0;0;0;1;0;1;0;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
190.12

>  <maximal_proj_radius>
9.96

>  <minimal_proj_area>
124.63

>  <minimal_proj_radius>
8.18

$$$$
PE000360
  Mrv0541 05091614412D          

 80 86  0  0  0  0            999 V2000
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   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9161    0.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9175    2.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    4.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000360

>  <SMILES>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=C(OC)C(O)=C4C3=O)C3=CC=C(O)C(OC)=C3)OC(CO[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-59-22-10-17(4-7-19(22)47)5-9-27(50)67-38-33(55)29(51)25(13-45)65-41(38)62-14-26-30(52)34(56)39(69-43-40(57)44(58.15-46)16-63-43)42(66-26)68-37-32(54)28-24(12-21(49)36(61-3)31(28)53)64-35(37)18-6-8-20(48)23(11-18)60-2/h4-12.25-26.29-30.33-34.38-43.45-49.51-53.55-58H.13-16H2.1-3H3/b9-5+/t25-.26?.29+.30+.33-.34-.38+.39+.40-.41+.42-.43-.44+/m0/s1

>  <INCHI_KEY>
InChIKey=OWEXXLIDPNHERV-CYPTYPKOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
94.81873348632662

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
978.26411715

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C44H50O25

>  <JCHEM_IUPAC>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
1.07

>  <JCHEM_LOGP>
-0.6312930806666665

>  <ALOGPS_LOGS>
-2.90

>  <JCHEM_MASS>
978.8528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.88165094971617

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.957081510716206

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6858474311441

>  <JCHEM_POLAR_SURFACE_AREA>
378.43000000000006

>  <JCHEM_REFRACTIVITY>
227.31630000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
17

>  <ALOGPS_SOLUBILITY>
1.22e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2R.3R.4S.5S.6S)-2-{[(3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R)-3.4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3.4-dihydroxyoxan-2-yl]methoxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
978.85

>  <empirical_formula>
C44H50O25

>  <atomic_composition_%w>
C (53.99%) - H (5.15%) - O (40.86%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
458.78

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
12

>  <logP>
-0.63

>  <topological_PSA>
378.43

>  <molecular_polarizability>
89.87

>  <molecular_polarizability_avg>
94.86

>  <rotatable_bonds>
17

>  <SMILES_format>
[H][C@@]1(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(O)=C(OC)C(O)=C4C3=O)C3=CC=C(O)C(OC)=C3)OC(CO[C@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@]([H])(O)[C@]2([H])O)OC[C@](O)(CO)[C@@]1([H])O

>  <logD>
0.00	-0.63
1.00	-0.63
2.00	-0.63
3.00	-0.63
4.00	-0.63
5.00	-0.64
6.00	-0.68
7.00	-0.95
8.00	-1.68
9.00	-2.49
10.00	-3.19
11.00	-4.02
12.00	-4.59
13.00	-4.73
14.00	-4.75

>  <Balaba_index>
1.09

>  <Harary_index>
399.73

>  <hyper_Wiener_index>
155860

>  <Platt_index>
288

>  <Randic_index>
36.69

>  <Szeged_index>
33977

>  <Wiener_index>
22958

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1244.62

>  <Accessible_Surface_Area>
1108.25

>  <ASA_positive>
831.34

>  <ASA_negative>
276.91

>  <ASA_hydrophobic>
712.89

>  <ASA_polar>
395.36

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.54
8.00	-1.07
9.00	-1.87
10.00	-3.16
11.00	-4.09
12.00	-5.33
13.00	-7.48
14.00	-9.49

>  <isoelectric_point>
2.30

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.00
4.00	48.00
5.00	48.01
6.00	48.10
7.00	48.53
8.00	49.04
9.00	49.79
10.00	51.20
11.00	52.02
12.00	52.80
13.00	54.33
14.00	55.67

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.99
6.00	11.90
7.00	11.47
8.00	10.96
9.00	10.21
10.00	8.80
11.00	7.98
12.00	7.20
13.00	5.67
14.00	4.33

>  <refractivity>
227.32

>  <resonant_structures>
200

>  <number_of_bonds>
125

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
52

>  <aromatic_bonds>
23

>  <chain_bonds>
35

>  <number_of_ring_bonds>
40

>  <number_of_atoms>
119

>  <aliphatic_atoms>
47

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
30

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
39

>  <number_of_rings>
7

>  <atoms_in_rings>
0;1;1;0;0;0;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;0;0;0;1;1;0;1;1;1;0;0;0;0;1;1;0;1;0;1;0;0;1;1;0;0;1;1;1;1;1;1;1;1;0;0;0;1;0;1;0;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
13

>  <stereogenic_tetrahedral_atoms>
13

>  <maximal_proj_area>
188.26

>  <maximal_proj_radius>
9.68

>  <minimal_proj_area>
135.82

>  <minimal_proj_radius>
8.30

$$$$
PE000361
  Mrv0541 05091614422D          

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    1.4287   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0006   -0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -4.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -3.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    1.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    4.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000361

>  <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H34O18/c1-41-12-5-9(3-4-10(12)31)25-27(20(36)16-13(44-25)6-11(32)26(42-2)19(16)35)47-29-24(40)22(38)18(34)15(46-29)8-43-28-23(39)21(37)17(33)14(7-30)45-28/h3-6.14-15.17-18.21-24.28-35.37-40H.7-8H2.1-2H3

>  <INCHI_KEY>
InChIKey=ZZNVCZGRNCQHCQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
64.12436600976528

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
670.174514284

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H34O18

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3.4.5-trihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.31

>  <JCHEM_LOGP>
-1.9274481513333335

>  <ALOGPS_LOGS>
-2.25

>  <JCHEM_MASS>
670.5695

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.928542975862973

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.957618081581264

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828816

>  <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

>  <JCHEM_REFRACTIVITY>
152.63430000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.76e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3.4.5-trihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-{[3.4.5-trihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
670.57

>  <empirical_formula>
C29H34O18

>  <atomic_composition_%w>
C (51.94%) - H (5.11%) - O (42.95%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
335.15

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
10

>  <logP>
-1.93

>  <topological_PSA>
283.98

>  <molecular_polarizability>
60.43

>  <molecular_polarizability_avg>
64.12

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	-1.93
1.00	-1.93
2.00	-1.93
3.00	-1.93
4.00	-1.93
5.00	-1.93
6.00	-1.97
7.00	-2.25
8.00	-3.02
9.00	-4.07
10.00	-5.48
11.00	-7.12
12.00	-8.38
13.00	-10.05
14.00	-12.93

>  <Balaba_index>
1.27

>  <Harary_index>
234.00

>  <hyper_Wiener_index>
43382

>  <Platt_index>
152

>  <Randic_index>
22.32

>  <Szeged_index>
13122

>  <Wiener_index>
8106

>  <Wiener_polarity>
93

>  <vdwaals_surface_area>
842.88

>  <Accessible_Surface_Area>
834.39

>  <ASA_positive>
623.94

>  <ASA_negative>
210.45

>  <ASA_hydrophobic>
477.64

>  <ASA_polar>
356.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.54
8.00	-1.04
9.00	-1.69
10.00	-2.60
11.00	-3.14
12.00	-4.17
13.00	-5.93
14.00	-7.46

>  <isoelectric_point>
2.14

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.01
6.00	36.10
7.00	36.53
8.00	37.03
9.00	37.67
10.00	38.62
11.00	39.06
12.00	39.77
13.00	41.22
14.00	42.55

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.99
6.00	9.90
7.00	9.47
8.00	8.97
9.00	8.33
10.00	7.38
11.00	6.94
12.00	6.23
13.00	4.78
14.00	3.45

>  <refractivity>
152.63

>  <resonant_structures>
200

>  <number_of_bonds>
85

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
81

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;0;1;1;1;0;0;1;1;1;0;0;0;1;1;1;0;0;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
143.77

>  <maximal_proj_radius>
9.29

>  <minimal_proj_area>
100.33

>  <minimal_proj_radius>
7.30

$$$$
PE000362
  Mrv0541 05091614432D          

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   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2 20  2  0  0  0  0
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  8 13  1  0  0  0  0
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  8 23  1  0  0  0  0
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 30 14  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 26 32  1  1  0  0  0
 27 33  1  6  0  0  0
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 32 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 26 39  1  6  0  0  0
 27 40  1  1  0  0  0
 28 41  1  6  0  0  0
 29 42  1  1  0  0  0
 30 43  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000362

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(OC)C(=O)C3=C(O2)C=C(O)C(OC)=C3O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7.16-18.22.24-26.28-30H.1-3H3.(H.31.32)/t16-.17-.18+.22-.24+/m0/s1

>  <INCHI_KEY>
InChIKey=IXUDTZUOBGRRSD-NKUGBYDDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.89947293625045

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
536.116605476

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H24O14

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.33

>  <JCHEM_LOGP>
0.309556088333333

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
536.439

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.966971849710865

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578068641926737

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914

>  <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

>  <JCHEM_REFRACTIVITY>
124.57069999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
9.80e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
536.44

>  <empirical_formula>
C24H24O14

>  <atomic_composition_%w>
C (53.74%) - H (4.51%) - O (41.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
256.77

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
6

>  <logP>
0.31

>  <topological_PSA>
210.90

>  <molecular_polarizability>
48.51

>  <molecular_polarizability_avg>
50.90

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.31
1.00	0.31
2.00	0.27
3.00	0.04
4.00	-0.68
5.00	-1.63
6.00	-2.58
7.00	-3.39
8.00	-4.25
9.00	-5.07
10.00	-5.78
11.00	-6.63
12.00	-7.39
13.00	-8.33
14.00	-9.95

>  <Balaba_index>
1.41

>  <Harary_index>
171.45

>  <hyper_Wiener_index>
23979

>  <Platt_index>
152

>  <Randic_index>
19.76

>  <Szeged_index>
8091

>  <Wiener_index>
4758

>  <Wiener_polarity>
75

>  <vdwaals_surface_area>
670.20

>  <Accessible_Surface_Area>
701.22

>  <ASA_positive>
513.62

>  <ASA_negative>
187.59

>  <ASA_hydrophobic>
428.21

>  <ASA_polar>
273.01

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.47
4.00	-0.90
5.00	-1.00
6.00	-1.10
7.00	-1.52
8.00	-1.93
9.00	-2.15
10.00	-2.66
11.00	-3.01
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.01
2.00	28.08
3.00	28.47
4.00	28.90
5.00	29.00
6.00	29.10
7.00	29.52
8.00	29.94
9.00	30.18
10.00	30.71
11.00	31.02
12.00	31.41
13.00	32.23
14.00	32.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.92
3.00	5.53
4.00	5.10
5.00	5.00
6.00	4.90
7.00	4.48
8.00	4.06
9.00	3.82
10.00	3.29
11.00	2.98
12.00	2.59
13.00	1.77
14.00	1.02

>  <refractivity>
124.57

>  <resonant_structures>
200

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
62

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;0;1;2;2;1;1;1;1;1;1;1;0;1;1;1;0;0;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
127.59

>  <maximal_proj_radius>
10.13

>  <minimal_proj_area>
68.39

>  <minimal_proj_radius>
5.65

$$$$
PE000363
  Mrv0541 05091614442D          

 42 46  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9865    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7490    4.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    5.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    2.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604    3.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    5.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    4.0651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    4.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 29 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
 28 35  1  1  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
 26 38  1  6  0  0  0
 27 39  1  1  0  0  0
 28 40  1  6  0  0  0
 29 41  1  1  0  0  0
 30 42  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000363

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2O)C2=C(OC)C(=O)C3=C(O)C4=C(OCO4)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5.15-17.21.23-25.27-29H.6H2.1H3.(H.30.31)/t15-.16-.17+.21-.23+/m0/s1

>  <INCHI_KEY>
InChIKey=CHIQYVBCRPLTQS-QJAHINBCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.50216065462218

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
520.085305348

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H20O14

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H.8H-[1.3]dioxolo[4.5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.22

>  <JCHEM_LOGP>
0.24813208733333353

>  <ALOGPS_LOGS>
-2.69

>  <JCHEM_MASS>
520.3965

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.665029885726991

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9722709847865074

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

>  <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

>  <JCHEM_REFRACTIVITY>
117.4112

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.06e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H-[1.3]dioxolo[4.5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H.8H-[1.3]dioxolo[4.5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

>  <mass>
520.40

>  <empirical_formula>
C23H20O14

>  <atomic_composition_%w>
C (53.08%) - H (3.87%) - O (43.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
238.54

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
6

>  <logP>
0.25

>  <topological_PSA>
210.90

>  <molecular_polarizability>
46.00

>  <molecular_polarizability_avg>
48.48

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2O)C2=C(OC)C(=O)C3=C(O)C4=C(OCO4)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.25
1.00	0.24
2.00	0.20
3.00	-0.07
4.00	-0.82
5.00	-1.77
6.00	-2.66
7.00	-3.17
8.00	-3.35
9.00	-3.87
10.00	-5.22
11.00	-6.68
12.00	-7.52
13.00	-8.44
14.00	-10.06

>  <Balaba_index>
1.08

>  <Harary_index>
165.93

>  <hyper_Wiener_index>
22548

>  <Platt_index>
154

>  <Randic_index>
19.34

>  <Szeged_index>
7688

>  <Wiener_index>
4473

>  <Wiener_polarity>
72

>  <vdwaals_surface_area>
611.66

>  <Accessible_Surface_Area>
640.53

>  <ASA_positive>
437.24

>  <ASA_negative>
203.28

>  <ASA_hydrophobic>
331.21

>  <ASA_polar>
309.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.52
4.00	-0.91
5.00	-0.99
6.00	-1.00
7.00	-1.03
8.00	-1.22
9.00	-2.01
10.00	-2.79
11.00	-3.04
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.01
2.00	28.10
3.00	28.52
4.00	28.91
5.00	28.99
6.00	29.00
7.00	29.02
8.00	29.19
9.00	29.95
10.00	30.78
11.00	31.03
12.00	31.41
13.00	32.23
14.00	32.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.90
3.00	5.48
4.00	5.09
5.00	5.01
6.00	5.00
7.00	4.98
8.00	4.81
9.00	4.05
10.00	3.22
11.00	2.97
12.00	2.59
13.00	1.77
14.00	1.02

>  <refractivity>
117.41

>  <resonant_structures>
200

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
27

>  <number_of_atoms>
57

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.24

>  <maximal_proj_radius>
9.49

>  <minimal_proj_area>
63.50

>  <minimal_proj_radius>
5.76

$$$$
PE000364
  Mrv0541 05091614462D          

 43 47  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    2.9598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9865    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740    4.3888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7490    4.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    3.6743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3365    5.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    2.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865    5.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115    2.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5740    1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217    2.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    3.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    5.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    5.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    4.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 32 14  1  1  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 28 34  1  1  0  0  0
 29 35  1  6  0  0  0
 30 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 28 39  1  6  0  0  0
 29 40  1  1  0  0  0
 30 41  1  6  0  0  0
 31 42  1  1  0  0  0
 32 43  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000364

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(OC)C(=O)C3=C(O)C4=C(OCO4)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6.16-18.22.24-25.27-29H.7H2.1-2H3.(H.30.31)/t16-.17-.18+.22-.24+/m0/s1

>  <INCHI_KEY>
InChIKey=SYRSHYBWNZNHHW-NKUGBYDDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.445373909088076

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
534.100955412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O14

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H.8H-[1.3]dioxolo[4.5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.99

>  <JCHEM_LOGP>
0.39402614333333386

>  <ALOGPS_LOGS>
-2.87

>  <JCHEM_MASS>
534.4231

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.772708479703432

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578588196492573

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914

>  <JCHEM_POLAR_SURFACE_AREA>
199.9

>  <JCHEM_REFRACTIVITY>
121.89349999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
7.17e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1.3]dioxolo[4.5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H.8H-[1.3]dioxolo[4.5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid

>  <mass>
534.42

>  <empirical_formula>
C24H22O14

>  <atomic_composition_%w>
C (53.94%) - H (4.15%) - O (41.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
248.87

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
5

>  <logP>
0.39

>  <topological_PSA>
199.90

>  <molecular_polarizability>
47.88

>  <molecular_polarizability_avg>
50.45

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(OC)C(=O)C3=C(O)C4=C(OCO4)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.39
1.00	0.39
2.00	0.36
3.00	0.12
4.00	-0.59
5.00	-1.54
6.00	-2.45
7.00	-3.00
8.00	-3.19
9.00	-3.56
10.00	-4.33
11.00	-4.98
12.00	-5.35
13.00	-6.17
14.00	-7.78

>  <Balaba_index>
1.26

>  <Harary_index>
172.88

>  <hyper_Wiener_index>
23665

>  <Platt_index>
156

>  <Randic_index>
19.88

>  <Szeged_index>
8078

>  <Wiener_index>
4728

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
648.73

>  <Accessible_Surface_Area>
674.77

>  <ASA_positive>
476.05

>  <ASA_negative>
198.72

>  <ASA_hydrophobic>
387.75

>  <ASA_polar>
287.01

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.47
4.00	-0.90
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.14
9.00	-1.63
10.00	-1.95
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.01
2.00	28.08
3.00	28.47
4.00	28.90
5.00	28.99
6.00	29.00
7.00	29.02
8.00	29.14
9.00	29.63
10.00	29.95
11.00	30.05
12.00	30.41
13.00	31.23
14.00	31.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.92
3.00	4.53
4.00	4.10
5.00	4.01
6.00	4.00
7.00	3.98
8.00	3.86
9.00	3.37
10.00	3.05
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
121.89

>  <resonant_structures>
200

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
27

>  <number_of_atoms>
60

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;0;1;2;2;1;1;1;1;1;1;1;0;1;1;1;0;0;1;1;2;2;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
126.57

>  <maximal_proj_radius>
9.49

>  <minimal_proj_area>
65.28

>  <minimal_proj_radius>
5.60

$$$$
PE000365
  Mrv0541 05091614472D          

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 30 40  1  6  0  0  0
 34 41  1  1  0  0  0
 35 42  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000365

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2O)C2=C(OC)C(=O)C3=C(O2)C=C(O)C(OC)=C3O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6.15-17.21.23-26.28-30H.1-2H3.(H.31.32)/t15-.16-.17+.21-.23+/m0/s1

>  <INCHI_KEY>
InChIKey=YIDAQAJEKNRLJS-QJAHINBCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.93629258337123

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
522.100955412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O14

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.48

>  <JCHEM_LOGP>
0.16366203233333312

>  <ALOGPS_LOGS>
-2.60

>  <JCHEM_MASS>
522.4124

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.96505547066956

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.972228369927507

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815907

>  <JCHEM_POLAR_SURFACE_AREA>
221.89999999999998

>  <JCHEM_REFRACTIVITY>
120.08839999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.32e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-3.6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
522.41

>  <empirical_formula>
C23H22O14

>  <atomic_composition_%w>
C (52.88%) - H (4.24%) - O (42.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
236.59

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
7

>  <logP>
0.16

>  <topological_PSA>
221.90

>  <molecular_polarizability>
46.63

>  <molecular_polarizability_avg>
48.94

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2O)C2=C(OC)C(=O)C3=C(O)C(OC)=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.16
1.00	0.16
2.00	0.12
3.00	-0.15
4.00	-0.90
5.00	-1.86
6.00	-2.79
7.00	-3.56
8.00	-4.42
9.00	-5.38
10.00	-6.67
11.00	-8.33
12.00	-9.57
13.00	-10.61
14.00	-12.24

>  <Balaba_index>
1.41

>  <Harary_index>
164.50

>  <hyper_Wiener_index>
22850

>  <Platt_index>
150

>  <Randic_index>
19.22

>  <Szeged_index>
7700

>  <Wiener_index>
4502

>  <Wiener_polarity>
73

>  <vdwaals_surface_area>
629.30

>  <Accessible_Surface_Area>
651.73

>  <ASA_positive>
463.02

>  <ASA_negative>
188.71

>  <ASA_hydrophobic>
362.33

>  <ASA_polar>
289.40

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.52
4.00	-0.92
5.00	-1.00
6.00	-1.10
7.00	-1.53
8.00	-1.99
9.00	-2.51
10.00	-3.45
11.00	-3.98
12.00	-4.44
13.00	-5.30
14.00	-6.05

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.01
2.00	28.10
3.00	28.52
4.00	28.92
5.00	29.00
6.00	29.10
7.00	29.53
8.00	29.98
9.00	30.50
10.00	31.53
11.00	32.00
12.00	32.40
13.00	33.23
14.00	33.98

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.90
3.00	6.48
4.00	6.08
5.00	6.00
6.00	5.90
7.00	5.47
8.00	5.02
9.00	4.50
10.00	3.47
11.00	3.00
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
120.09

>  <resonant_structures>
200

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;2;1;0;0;1;1;1;1;1;1;0;0;1;1;1;2;1;1;1;0;0;0;0;1;1;0;1;1;0;0;0;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
123.10

>  <maximal_proj_radius>
9.78

>  <minimal_proj_area>
65.05

>  <minimal_proj_radius>
5.75

$$$$
PE000367
  Mrv0541 05091614482D          

 50 54  0  0  0  0            999 V2000
   -3.2151    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717   -3.6831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -3.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862   -2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717   -2.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007   -2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -4.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -4.6518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2736   -5.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4497   -5.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1541   -4.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0004   -6.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928   -6.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -4.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -4.0936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7557   -4.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -2.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.6226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -5.1574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -6.2248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -5.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -5.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 27 14  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 37 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 36 38  1  6  0  0  0
 35 39  1  1  0  0  0
 34 40  1  1  0  0  0
 40 41  1  0  0  0  0
 23 42  1  6  0  0  0
 24 43  1  1  0  0  0
 25 44  1  6  0  0  0
 26 45  1  1  0  0  0
 27 46  1  6  0  0  0
 34 47  1  6  0  0  0
 35 48  1  6  0  0  0
 36 49  1  1  0  0  0
 37 50  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000367

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6.14-15.17-18.20-22.25-32.34-36H.7-8H2/t14-.15-.17+.18-.20+.21-.22-.25-.26+/m1/s1

>  <INCHI_KEY>
InChIKey=XZTRGHMNLXAJPZ-DGBSRBSYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.6927371022824

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
580.142820226

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O15

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.18

>  <JCHEM_LOGP>
-0.9817706779999993

>  <ALOGPS_LOGS>
-2.29

>  <JCHEM_MASS>
580.4915

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440142642796506

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889538134489

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043828814

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
133.7454

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.95e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
580.49

>  <empirical_formula>
C26H28O15

>  <atomic_composition_%w>
C (53.8%) - H (4.86%) - O (41.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
303.85

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.98

>  <topological_PSA>
245.29

>  <molecular_polarizability>
52.80

>  <molecular_polarizability_avg>
55.58

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.98
1.00	-0.98
2.00	-0.98
3.00	-0.98
4.00	-0.98
5.00	-1.00
6.00	-1.12
7.00	-1.65
8.00	-2.59
9.00	-3.81
10.00	-5.42
11.00	-6.85
12.00	-7.71
13.00	-9.27
14.00	-12.13

>  <Balaba_index>
1.22

>  <Harary_index>
191.53

>  <hyper_Wiener_index>
28437

>  <Platt_index>
188

>  <Randic_index>
22.59

>  <Szeged_index>
8953

>  <Wiener_index>
5680

>  <Wiener_polarity>
76

>  <vdwaals_surface_area>
711.81

>  <Accessible_Surface_Area>
706.19

>  <ASA_positive>
499.10

>  <ASA_negative>
207.09

>  <ASA_hydrophobic>
384.90

>  <ASA_polar>
321.29

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.85
11.00	-3.15
12.00	-4.03
13.00	-5.48
14.00	-6.92

>  <isoelectric_point>
1.87

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.27
7.00	30.82
8.00	31.27
9.00	32.18
10.00	32.86
11.00	33.09
12.00	33.77
13.00	35.22
14.00	36.55

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.73
7.00	8.18
8.00	7.73
9.00	6.82
10.00	6.14
11.00	5.91
12.00	5.23
13.00	3.78
14.00	2.45

>  <refractivity>
133.75

>  <resonant_structures>
200

>  <number_of_bonds>
73

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
69

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;2;2;1;0;1;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
144.51

>  <maximal_proj_radius>
9.38

>  <minimal_proj_area>
82.15

>  <minimal_proj_radius>
7.05

$$$$
PE000368
  Mrv0541 05091614492D          

 40 43  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000368

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7.15.17.19-20.23.25-28.30-31H.8H2.1H3/t15-.17-.19+.20-.23+/m1/s1

>  <INCHI_KEY>
InChIKey=AKENCGNASJPQNR-LNNZMUSMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.67116476590327

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
490.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O12

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
1.46

>  <JCHEM_LOGP>
0.5998554359999999

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
490.4136

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440204885101315

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433890157533727

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

>  <JCHEM_POLAR_SURFACE_AREA>
192.44

>  <JCHEM_REFRACTIVITY>
116.44609999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
9.67e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3S.4S.5R.6S)-6-{[5.7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <mass>
490.41

>  <empirical_formula>
C23H22O12

>  <atomic_composition_%w>
C (56.33%) - H (4.52%) - O (39.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
220.71

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.60

>  <topological_PSA>
192.44

>  <molecular_polarizability>
45.38

>  <molecular_polarizability_avg>
46.53

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.60
1.00	0.60
2.00	0.60
3.00	0.60
4.00	0.60
5.00	0.58
6.00	0.46
7.00	-0.07
8.00	-1.01
9.00	-2.22
10.00	-3.84
11.00	-5.25
12.00	-5.95
13.00	-6.85
14.00	-8.50

>  <Balaba_index>
1.43

>  <Harary_index>
153.98

>  <hyper_Wiener_index>
15158

>  <Platt_index>
142

>  <Randic_index>
18.28

>  <Szeged_index>
5900

>  <Wiener_index>
3540

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
606.25

>  <Accessible_Surface_Area>
616.31

>  <ASA_positive>
421.80

>  <ASA_negative>
194.51

>  <ASA_hydrophobic>
357.53

>  <ASA_polar>
258.78

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.16
10.00	-2.84
11.00	-3.05
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
1.61

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.27
7.00	22.82
8.00	23.27
9.00	24.18
10.00	24.86
11.00	25.04
12.00	25.42
13.00	26.27
14.00	27.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.73
7.00	5.18
8.00	4.73
9.00	3.82
10.00	3.14
11.00	2.96
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
116.45

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.25

>  <maximal_proj_radius>
7.81

>  <minimal_proj_area>
70.23

>  <minimal_proj_radius>
7.23

$$$$
5281690
  Mrv0541 05091614512D          

 52 57  0  0  1  0            999 V2000
    7.0944   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2513    0.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    2.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8089   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220    0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -2.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -3.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2379   -4.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2379   -4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5234    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2609    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6655    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000369

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6.9.15.17.19-21.23-26.29-40.42-45H.7-8H2.1H3/t9-.15+.17+.19-.20-.21+.23+.24-.25+.26+.29+.30+.31-.32-/m0/s1

>  <INCHI_KEY>
InChIKey=RLTNQOUWXZXZCS-VMMUDTPISA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.55009896644393

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
742.195643656

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C32H38O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.38

>  <JCHEM_LOGP>
-2.009261678666665

>  <ALOGPS_LOGS>
-1.91

>  <JCHEM_MASS>
742.6321

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.45108039375701

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960109041185

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
324.44

>  <JCHEM_REFRACTIVITY>
166.59589999999983

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
9.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
742.63

>  <empirical_formula>
C32H38O20

>  <atomic_composition_%w>
C (51.75%) - H (5.16%) - O (43.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
373.08

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
12

>  <logP>
-2.01

>  <topological_PSA>
324.44

>  <molecular_polarizability>
66.58

>  <molecular_polarizability_avg>
69.52

>  <rotatable_bonds>
8

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-2.01
1.00	-2.01
2.00	-2.01
3.00	-2.01
4.00	-2.01
5.00	-2.02
6.00	-2.14
7.00	-2.68
8.00	-3.62
9.00	-4.82
10.00	-6.43
11.00	-7.87
12.00	-8.93
13.00	-11.17
14.00	-14.82

>  <Balaba_index>
1.25

>  <Harary_index>
273.39

>  <hyper_Wiener_index>
54037

>  <Platt_index>
172

>  <Randic_index>
24.56

>  <Szeged_index>
16355

>  <Wiener_index>
10179

>  <Wiener_polarity>
101

>  <vdwaals_surface_area>
916.77

>  <Accessible_Surface_Area>
817.00

>  <ASA_positive>
584.91

>  <ASA_negative>
232.09

>  <ASA_hydrophobic>
437.28

>  <ASA_polar>
379.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.27
9.00	-2.11
10.00	-2.85
11.00	-3.37
12.00	-5.04
13.00	-7.50
14.00	-9.62

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.27
7.00	40.82
8.00	41.26
9.00	42.17
10.00	42.87
11.00	43.16
12.00	44.19
13.00	46.16
14.00	47.42

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.73
7.00	11.18
8.00	10.74
9.00	9.83
10.00	9.13
11.00	8.84
12.00	7.81
13.00	5.84
14.00	4.58

>  <refractivity>
166.60

>  <resonant_structures>
200

>  <number_of_bonds>
95

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
90

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;0;0;1;0;0;0;1;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
154.68

>  <maximal_proj_radius>
8.70

>  <minimal_proj_area>
98.35

>  <minimal_proj_radius>
7.08

$$$$
PE000370
  Mrv0541 05091614522D          

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 47 66  1  1  0  0  0
 48 67  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000370

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(C)O[C@@]([H])(OC[C@@]3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8.10-11.17.19-21.23-27.29.31-39.41-45H.9H2.1-2H3/t10-.11-.17+.19-.20-.21+.23+.24-.25+.26+.27+.29+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=UYVBMGULWGRDQT-VLYLGZBPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
70.88175385518755

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
740.216379098

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.12

>  <JCHEM_LOGP>
-1.2891213323333326

>  <ALOGPS_LOGS>
-2.08

>  <JCHEM_MASS>
740.6593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440101294976497

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889126489774

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054946406606

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
169.0338

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.09e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5S.6S)-3.5-dihydroxy-6-methyl-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
740.66

>  <empirical_formula>
C33H40O19

>  <atomic_composition_%w>
C (53.51%) - H (5.44%) - O (41.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
379.41

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-1.29

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.71

>  <molecular_polarizability_avg>
71.21

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(C)O[C@@]([H])(OC[C@@]3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)[C@]([H])(O)[C@@]([H])(O)[C@]3([H])O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.29
1.00	-1.29
2.00	-1.29
3.00	-1.29
4.00	-1.29
5.00	-1.30
6.00	-1.42
7.00	-1.96
8.00	-2.90
9.00	-4.11
10.00	-5.73
11.00	-7.17
12.00	-8.14
13.00	-10.10
14.00	-13.44

>  <Balaba_index>
1.12

>  <Harary_index>
266.77

>  <hyper_Wiener_index>
69198

>  <Platt_index>
262

>  <Randic_index>
29.69

>  <Szeged_index>
17885

>  <Wiener_index>
11260

>  <Wiener_polarity>
101

>  <vdwaals_surface_area>
935.72

>  <Accessible_Surface_Area>
831.19

>  <ASA_positive>
590.21

>  <ASA_negative>
240.98

>  <ASA_hydrophobic>
488.13

>  <ASA_polar>
343.06

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.28
9.00	-2.11
10.00	-2.84
11.00	-3.30
12.00	-4.73
13.00	-7.13
14.00	-9.03

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.04
6.00	38.27
7.00	38.82
8.00	39.27
9.00	40.18
10.00	40.87
11.00	41.13
12.00	42.01
13.00	43.72
14.00	45.06

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.18
8.00	9.73
9.00	8.82
10.00	8.13
11.00	7.87
12.00	6.99
13.00	5.28
14.00	3.94

>  <refractivity>
169.03

>  <resonant_structures>
200

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
172.74

>  <maximal_proj_radius>
10.61

>  <minimal_proj_area>
87.71

>  <minimal_proj_radius>
7.73

$$$$
5320834
  Mrv0541 05091614542D          

 44 48  0  0  1  0            999 V2000
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5779    2.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -3.9188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1174    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650    2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
 24  3  1  6  0  0  0
  3 28  1  0  0  0  0
 19  4  1  1  0  0  0
 20  5  1  6  0  0  0
 27  6  1  6  0  0  0
  6 30  1  0  0  0  0
 21  7  1  1  0  0  0
 22  8  1  1  0  0  0
 23  9  1  6  0  0  0
 25 10  1  1  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 35  1  0  0  0  0
 13 32  2  0  0  0  0
 14 36  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 29  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 35 37  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000371

>  <SMILES>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5.14-15.17-18.20-23.26-34.36-39H.6-7H2/t14-.15-.17-.18-.20+.21+.22-.23-.26-.27+/m1/s1

>  <INCHI_KEY>
InChIKey=FDRQPMVGJOQVTL-DEFKTLOSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.679278449133946

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
626.148299534

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O17

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.48

>  <JCHEM_LOGP>
-1.9156709416666673

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
626.5169

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451079543852972

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961192197187

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

>  <JCHEM_POLAR_SURFACE_AREA>
285.75

>  <JCHEM_REFRACTIVITY>
141.68879999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.55e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
626.52

>  <empirical_formula>
C27H30O17

>  <atomic_composition_%w>
C (51.76%) - H (4.83%) - O (43.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
319.17

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
11

>  <logP>
-1.92

>  <topological_PSA>
285.75

>  <molecular_polarizability>
55.99

>  <molecular_polarizability_avg>
58.68

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.92
1.00	-1.92
2.00	-1.92
3.00	-1.92
4.00	-1.92
5.00	-1.93
6.00	-2.05
7.00	-2.59
8.00	-3.52
9.00	-4.73
10.00	-6.34
11.00	-7.78
12.00	-8.83
13.00	-10.89
14.00	-14.12

>  <Balaba_index>
1.32

>  <Harary_index>
212.40

>  <hyper_Wiener_index>
35739

>  <Platt_index>
144

>  <Randic_index>
20.81

>  <Szeged_index>
11125

>  <Wiener_index>
6855

>  <Wiener_polarity>
85

>  <vdwaals_surface_area>
757.44

>  <Accessible_Surface_Area>
727.52

>  <ASA_positive>
516.99

>  <ASA_negative>
210.53

>  <ASA_hydrophobic>
365.21

>  <ASA_polar>
362.30

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.84
8.00	-1.40
9.00	-2.72
10.00	-3.78
11.00	-4.17
12.00	-5.17
13.00	-6.93
14.00	-8.46

>  <isoelectric_point>
1.90

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.04
6.00	34.27
7.00	34.82
8.00	35.26
9.00	36.17
10.00	36.87
11.00	37.16
12.00	38.16
13.00	39.79
14.00	41.07

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.18
8.00	9.74
9.00	8.83
10.00	8.13
11.00	7.84
12.00	6.84
13.00	5.21
14.00	3.93

>  <refractivity>
141.69

>  <resonant_structures>
200

>  <number_of_bonds>
78

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
74

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
133.85

>  <maximal_proj_radius>
8.71

>  <minimal_proj_area>
97.11

>  <minimal_proj_radius>
7.06

$$$$
440010
  Mrv0541 05091614552D          

 33 36  0  0  1  0            999 V2000
   10.0067    0.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -1.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -0.9917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 20  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 19  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 28  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 28  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000372

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5.13.15.17-26.28-30H.6H2/t13-.15-.17+.18?.19-.20?.21-/m1/s1

>  <INCHI_KEY>
InChIKey=BJAHHJOBSKZTFE-QOFRXWOZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.452839677954685

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
466.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O12

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
-0.40

>  <JCHEM_LOGP>
-0.45168382533333346

>  <ALOGPS_LOGS>
-2.13

>  <JCHEM_MASS>
466.3922

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.82799196751386

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.088205303783493

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
106.75330000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
466.39

>  <empirical_formula>
C21H22O12

>  <atomic_composition_%w>
C (54.08%) - H (4.75%) - O (41.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
259.35

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.45

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.39

>  <molecular_polarizability_avg>
44.45

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O)C(O3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.45
1.00	-0.45
2.00	-0.45
3.00	-0.45
4.00	-0.45
5.00	-0.45
6.00	-0.45
7.00	-0.46
8.00	-0.49
9.00	-0.74
10.00	-1.76
11.00	-3.41
12.00	-4.91
13.00	-7.02
14.00	-10.48

>  <Balaba_index>
1.40

>  <Harary_index>
140.20

>  <hyper_Wiener_index>
14426

>  <Platt_index>
108

>  <Randic_index>
15.62

>  <Szeged_index>
5556

>  <Wiener_index>
3200

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
574.10

>  <Accessible_Surface_Area>
572.83

>  <ASA_positive>
385.82

>  <ASA_negative>
187.01

>  <ASA_hydrophobic>
279.77

>  <ASA_polar>
293.06

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.13
9.00	-0.87
10.00	-2.26
11.00	-3.06
12.00	-3.99
13.00	-5.30
14.00	-6.28

>  <isoelectric_point>
3.05

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.01
8.00	24.08
9.00	24.55
10.00	25.53
11.00	26.07
12.00	26.94
13.00	28.80
14.00	30.12

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.92
9.00	7.45
10.00	6.47
11.00	5.93
12.00	5.06
13.00	3.20
14.00	1.88

>  <refractivity>
106.75

>  <resonant_structures>
5

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
113.75

>  <maximal_proj_radius>
8.59

>  <minimal_proj_area>
63.16

>  <minimal_proj_radius>
5.53

$$$$
PE000373
  Mrv0541 05091614562D          

 41 44  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 12 21  1  0  0  0  0
 16 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 35 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 26 39  1  6  0  0  0
 27 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000373

>  <SMILES>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6.15.17.19-20.23.25-29.31-32H.7H2.1H3/t15-.17-.19+.20-.23+/m1/s1

>  <INCHI_KEY>
InChIKey=IGLUNMMNDNWZOA-LNNZMUSMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.55245636635195

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
506.10604079

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O13

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
1.41

>  <JCHEM_LOGP>
0.2962901143333332

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
506.413

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451132689456736

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433961707794165

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

>  <JCHEM_POLAR_SURFACE_AREA>
212.67

>  <JCHEM_REFRACTIVITY>
118.42699999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxochromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3S.4S.5R.6S)-6-{[2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl acetate

>  <mass>
506.41

>  <empirical_formula>
C23H22O13

>  <atomic_composition_%w>
C (54.55%) - H (4.38%) - O (41.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
193.55

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.30

>  <topological_PSA>
212.67

>  <molecular_polarizability>
46.05

>  <molecular_polarizability_avg>
47.50

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.30
1.00	0.30
2.00	0.30
3.00	0.30
4.00	0.29
5.00	0.28
6.00	0.16
7.00	-0.37
8.00	-1.31
9.00	-2.52
10.00	-4.12
11.00	-5.55
12.00	-6.46
13.00	-8.04
14.00	-10.48

>  <Balaba_index>
1.40

>  <Harary_index>
160.84

>  <hyper_Wiener_index>
16379

>  <Platt_index>
146

>  <Randic_index>
18.69

>  <Szeged_index>
6317

>  <Wiener_index>
3794

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
612.69

>  <Accessible_Surface_Area>
628.96

>  <ASA_positive>
444.09

>  <ASA_negative>
184.87

>  <ASA_hydrophobic>
348.29

>  <ASA_polar>
280.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.83
8.00	-1.29
9.00	-2.15
10.00	-2.86
11.00	-3.20
12.00	-4.10
13.00	-5.29
14.00	-6.06

>  <isoelectric_point>
1.61

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.27
7.00	24.82
8.00	25.26
9.00	26.17
10.00	26.87
11.00	27.12
12.00	27.87
13.00	29.16
14.00	30.00

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.18
8.00	5.74
9.00	4.83
10.00	4.13
11.00	3.88
12.00	3.13
13.00	1.84
14.00	1.00

>  <refractivity>
118.43

>  <resonant_structures>
200

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
116.02

>  <maximal_proj_radius>
7.48

>  <minimal_proj_area>
73.16

>  <minimal_proj_radius>
6.72

$$$$
5281693
  Mrv0541 05091614582D          

 52 57  0  0  1  0            999 V2000
    4.5079    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5637    2.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    2.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5733    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9990    1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1412    1.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.1591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -0.7466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9369   -3.2217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6514   -3.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -3.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -2.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5701    1.3413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2830    1.7566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8541    1.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2798    2.5816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8509    2.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0803   -1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
 25  2  1  6  0  0  0
  2 29  1  0  0  0  0
  3 25  1  0  0  0  0
  3 30  1  0  0  0  0
 21  4  1  6  0  0  0
 28  5  1  6  0  0  0
  5 38  1  0  0  0  0
 22  6  1  6  0  0  0
 23  7  1  1  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 24  9  1  1  0  0  0
 26 10  1  1  0  0  0
 27 11  1  6  0  0  0
 35 12  1  6  0  0  0
 12 41  1  0  0  0  0
 31 13  1  1  0  0  0
 32 14  1  6  0  0  0
 33 15  1  1  0  0  0
 16 39  1  0  0  0  0
 16 43  1  0  0  0  0
 17 40  2  0  0  0  0
 18 46  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 30 36  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 37  1  1  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 47  1  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 43  1  0  0  0  0
 42 46  2  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000374

>  <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8.10-11.17.19-21.23-28.31-38.40-45H.9H2.1-2H3/t10-.11-.17+.19-.20-.21-.23+.24+.25-.26+.27+.28+.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
70.48272233912218

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
740.216379098

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O19

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.26

>  <JCHEM_LOGP>
-1.7863537799999984

>  <ALOGPS_LOGS>
-2.18

>  <JCHEM_MASS>
740.6593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.737945726404766

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.10199331192351

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
168.76489999999987

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.87e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
740.66

>  <empirical_formula>
C33H40O19

>  <atomic_composition_%w>
C (53.51%) - H (5.44%) - O (41.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
386.10

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-1.79

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.71

>  <molecular_polarizability_avg>
70.48

>  <rotatable_bonds>
8

>  <SMILES_format>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-1.79
1.00	-1.79
2.00	-1.79
3.00	-1.79
4.00	-1.79
5.00	-1.79
6.00	-1.79
7.00	-1.82
8.00	-2.07
9.00	-3.13
10.00	-4.75
11.00	-5.85
12.00	-6.59
13.00	-8.59
14.00	-12.24

>  <Balaba_index>
1.14

>  <Harary_index>
266.72

>  <hyper_Wiener_index>
68090

>  <Platt_index>
172

>  <Randic_index>
24.56

>  <Szeged_index>
18465

>  <Wiener_index>
11180

>  <Wiener_polarity>
101

>  <vdwaals_surface_area>
935.01

>  <Accessible_Surface_Area>
837.66

>  <ASA_positive>
586.41

>  <ASA_negative>
251.25

>  <ASA_hydrophobic>
493.62

>  <ASA_polar>
344.04

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.60
9.00	-1.54
10.00	-1.98
11.00	-2.36
12.00	-3.97
13.00	-6.41
14.00	-8.34

>  <isoelectric_point>
2.71

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.00
6.00	38.01
7.00	38.08
8.00	38.56
9.00	39.58
10.00	39.96
11.00	40.15
12.00	41.07
13.00	42.86
14.00	44.62

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.99
7.00	10.92
8.00	10.44
9.00	9.42
10.00	9.04
11.00	8.85
12.00	7.93
13.00	6.14
14.00	4.38

>  <refractivity>
168.76

>  <resonant_structures>
200

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;0;1;0;0;0;0;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
161.60

>  <maximal_proj_radius>
9.44

>  <minimal_proj_area>
98.65

>  <minimal_proj_radius>
7.82

$$$$
25246267
  Mrv0541 05091614592D          

 32 35  0  0  1  0            999 V2000
    9.5636    0.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -1.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   -1.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -1.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9894    1.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -1.1169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2829   -0.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8540   -0.7071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2797    0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8508    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
 12  3  1  6  0  0  0
 13  4  1  1  0  0  0
 14  5  1  1  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  1  10  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000375

>  <SMILES>
OC[C@H]1OC(OC2=CC(O)=C3C(=O)C([O-])=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6.13.15.17.19.21-25.27-29H.7H2/p-1/t13-.15-.17+.19-.21?/m1/s1

>  <INCHI_KEY>
InChIKey=YPWHZCPMOQGCDQ-CXWQUDHASA-M

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.737497563903844

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
447.09273645

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C21H19O11

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-olate

>  <ALOGPS_LOGP>
0.61

>  <JCHEM_LOGP>
0.19179669233333324

>  <ALOGPS_LOGS>
-2.56

>  <JCHEM_MASS>
447.369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.714072797250768

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.005596776184092

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

>  <JCHEM_POLAR_SURFACE_AREA>
189.2

>  <JCHEM_REFRACTIVITY>
117.57599999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.27e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-olate

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-olate

>  <mass>
447.37

>  <empirical_formula>
C21H19O11

>  <atomic_composition_%w>
C (56.38%) - H (4.28%) - O (39.34%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
269.21

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.19

>  <topological_PSA>
189.20

>  <molecular_polarizability>
41.25

>  <molecular_polarizability_avg>
42.74

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1OC(OC2=CC(O)=C3C(=O)C([O-])=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.19
1.00	0.19
2.00	0.19
3.00	0.19
4.00	0.19
5.00	0.19
6.00	0.19
7.00	0.15
8.00	-0.14
9.00	-1.26
10.00	-3.04
11.00	-4.73
12.00	-6.10
13.00	-7.89
14.00	-10.21

>  <Balaba_index>
1.43

>  <Harary_index>
133.89

>  <hyper_Wiener_index>
13093

>  <Platt_index>
104

>  <Randic_index>
15.21

>  <Szeged_index>
5140

>  <Wiener_index>
2951

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
540.91

>  <Accessible_Surface_Area>
581.86

>  <ASA_positive>
362.49

>  <ASA_negative>
219.38

>  <ASA_hydrophobic>
309.49

>  <ASA_polar>
272.37

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.71
9.00	-1.88
10.00	-2.76
11.00	-3.04
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
2.77

>  <H_bonds_acceptors_multiplicity>
23

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.01
7.00	22.09
8.00	22.62
9.00	23.63
10.00	24.30
11.00	24.90
12.00	25.41
13.00	26.29
14.00	27.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	6.99
7.00	6.91
8.00	6.38
9.00	5.37
10.00	4.70
11.00	4.10
12.00	3.59
13.00	2.71
14.00	1.81

>  <refractivity>
117.58

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.01

>  <maximal_proj_radius>
8.65

>  <minimal_proj_area>
49.97

>  <minimal_proj_radius>
5.98

$$$$
PE000376
  Mrv0541 05091615002D          

 42 46  0  0  0  0            999 V2000
    3.2154   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000376

>  <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7.9.15.17-18.20-23.26-32.34-37H.8H2.1H3

>  <INCHI_KEY>
InChIKey=JYXSWDCPHRTYGU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.913493401104475

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
594.15847029

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O15

>  <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.18

>  <JCHEM_LOGP>
-1.0624281009999996

>  <ALOGPS_LOGS>
-2.36

>  <JCHEM_MASS>
594.5181

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.738012161664654

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.102013294032856

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

>  <JCHEM_REFRACTIVITY>
137.89529999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

>  <IUPAC_name>
5-hydroxy-2-(4-hydroxyphenyl)-3-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

>  <mass>
594.52

>  <empirical_formula>
C27H30O15

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
310.06

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-1.06

>  <topological_PSA>
245.29

>  <molecular_polarizability>
54.61

>  <molecular_polarizability_avg>
56.91

>  <rotatable_bonds>
6

>  <SMILES_format>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-1.06
1.00	-1.06
2.00	-1.06
3.00	-1.06
4.00	-1.06
5.00	-1.06
6.00	-1.07
7.00	-1.10
8.00	-1.35
9.00	-2.41
10.00	-4.02
11.00	-5.11
12.00	-5.74
13.00	-7.40
14.00	-10.65

>  <Balaba_index>
1.22

>  <Harary_index>
199.75

>  <hyper_Wiener_index>
30272

>  <Platt_index>
138

>  <Randic_index>
19.90

>  <Szeged_index>
10297

>  <Wiener_index>
5999

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
738.79

>  <Accessible_Surface_Area>
681.32

>  <ASA_positive>
476.42

>  <ASA_negative>
204.90

>  <ASA_hydrophobic>
377.24

>  <ASA_polar>
304.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.67
9.00	-1.63
10.00	-1.98
11.00	-2.19
12.00	-3.16
13.00	-4.88
14.00	-6.44

>  <isoelectric_point>
2.65

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.08
8.00	30.56
9.00	31.58
10.00	31.96
11.00	32.11
12.00	32.83
13.00	34.50
14.00	36.00

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.92
8.00	8.44
9.00	7.42
10.00	7.04
11.00	6.89
12.00	6.17
13.00	4.50
14.00	3.00

>  <refractivity>
137.90

>  <resonant_structures>
200

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;0;1;1;0;0;1;1;0;0;1;2;2;1;1;1;1;0;1;1;1;0;1;1;1;0;0;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
135.66

>  <maximal_proj_radius>
9.87

>  <minimal_proj_area>
74.30

>  <minimal_proj_radius>
6.28

$$$$
PE000377
  Mrv0541 05091615012D          

 55 59  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5748    0.9863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909   -0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348   -0.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6629    0.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    1.2047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 34 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 41 19  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  6  0  0  0
 39 43  1  6  0  0  0
 38 44  1  1  0  0  0
 37 45  1  6  0  0  0
 23 46  1  6  0  0  0
 24 47  1  6  0  0  0
 25 48  1  6  0  0  0
 26 49  1  1  0  0  0
 27 50  1  6  0  0  0
 37 51  1  1  0  0  0
 38 52  1  6  0  0  0
 39 53  1  1  0  0  0
 40 54  1  1  0  0  0
 41 55  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000377

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(COC(C)=O)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8.10.17.19-20.22-25.28-29.31-34.36-39H.9H2.1-2H3/t10-.17+.19-.20-.22+.23-.24+.25+.28-.29-/m0/s1

>  <INCHI_KEY>
InChIKey=GMYLPJSOUAYAGD-UGFNMZIJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.685055994073736

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
636.169034976

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H32O16

>  <JCHEM_IUPAC>
[(2R.3R.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
0.45

>  <JCHEM_LOGP>
-0.621302690666666

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
636.5548

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.738012099475478

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.102013275072862

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003587144

>  <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

>  <JCHEM_REFRACTIVITY>
147.04680000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.64e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3R.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}oxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3R.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate

>  <mass>
636.55

>  <empirical_formula>
C29H32O16

>  <atomic_composition_%w>
C (54.72%) - H (5.07%) - O (40.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
302.91

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-0.62

>  <topological_PSA>
251.36

>  <molecular_polarizability>
58.47

>  <molecular_polarizability_avg>
61.43

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(COC(C)=O)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.62
1.00	-0.62
2.00	-0.62
3.00	-0.62
4.00	-0.62
5.00	-0.62
6.00	-0.62
7.00	-0.65
8.00	-0.91
9.00	-1.96
10.00	-3.58
11.00	-4.67
12.00	-5.30
13.00	-6.96
14.00	-10.21

>  <Balaba_index>
1.30

>  <Harary_index>
218.36

>  <hyper_Wiener_index>
39350

>  <Platt_index>
206

>  <Randic_index>
24.67

>  <Szeged_index>
12302

>  <Wiener_index>
7344

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
799.19

>  <Accessible_Surface_Area>
766.84

>  <ASA_positive>
540.14

>  <ASA_negative>
226.70

>  <ASA_hydrophobic>
471.63

>  <ASA_polar>
295.21

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.60
9.00	-1.54
10.00	-1.96
11.00	-2.19
12.00	-3.15
13.00	-4.84
14.00	-6.21

>  <isoelectric_point>
2.61

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.01
7.00	30.08
8.00	30.56
9.00	31.58
10.00	31.96
11.00	32.11
12.00	32.84
13.00	34.50
14.00	36.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	7.99
7.00	7.92
8.00	7.44
9.00	6.42
10.00	6.04
11.00	5.89
12.00	5.16
13.00	3.50
14.00	2.00

>  <refractivity>
147.05

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
17

>  <chain_bonds>
20

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
17

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
149.90

>  <maximal_proj_radius>
9.81

>  <minimal_proj_area>
79.66

>  <minimal_proj_radius>
6.77

$$$$
5320843
  Mrv0541 05091615032D          

 43 47  0  0  1  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970    0.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    1.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    2.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7228    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7259    0.2345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0067    1.4692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -0.1808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938    1.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
 23  3  1  6  0  0  0
  3 29  1  0  0  0  0
 17  4  1  6  0  0  0
 18  5  1  6  0  0  0
 26  6  1  1  0  0  0
  6 30  1  0  0  0  0
 19  7  1  1  0  0  0
 21  8  1  6  0  0  0
 22  9  1  1  0  0  0
 24 10  1  6  0  0  0
 11 27  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 32  2  0  0  0  0
 14 37  1  0  0  0  0
 15 41  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000378

>  <SMILES>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6.8.15.17-18.20-23.26-33.35-38H.7H2.1H3/t8-.15+.17-.18-.20+.21-.22+.23+.26-.27-/m0/s1

>  <INCHI_KEY>
InChIKey=OTUCXMIQUNROBJ-KFGMVVDJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.93261178382144

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
610.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H30O16

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.24

>  <JCHEM_LOGP>
-1.3659934226666668

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
610.5175

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.746787891046527

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.107097803664425

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

>  <JCHEM_POLAR_SURFACE_AREA>
265.52

>  <JCHEM_REFRACTIVITY>
139.87619999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.37e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-5-hydroxy-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
610.52

>  <empirical_formula>
C27H30O16

>  <atomic_composition_%w>
C (53.12%) - H (4.95%) - O (41.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
299.41

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-1.37

>  <topological_PSA>
265.52

>  <molecular_polarizability>
55.29

>  <molecular_polarizability_avg>
57.93

>  <rotatable_bonds>
6

>  <SMILES_format>
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-1.37
1.00	-1.37
2.00	-1.37
3.00	-1.37
4.00	-1.37
5.00	-1.37
6.00	-1.37
7.00	-1.40
8.00	-1.65
9.00	-2.70
10.00	-4.31
11.00	-5.41
12.00	-6.23
13.00	-8.42
14.00	-12.07

>  <Balaba_index>
1.21

>  <Harary_index>
207.20

>  <hyper_Wiener_index>
32032

>  <Platt_index>
142

>  <Randic_index>
20.31

>  <Szeged_index>
10856

>  <Wiener_index>
6336

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
748.80

>  <Accessible_Surface_Area>
713.43

>  <ASA_positive>
498.35

>  <ASA_negative>
215.08

>  <ASA_hydrophobic>
373.26

>  <ASA_polar>
340.17

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.66
9.00	-1.63
10.00	-1.99
11.00	-2.35
12.00	-3.71
13.00	-5.68
14.00	-7.37

>  <isoelectric_point>
2.65

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.01
7.00	32.07
8.00	32.55
9.00	33.57
10.00	33.97
11.00	34.18
12.00	35.23
13.00	37.11
14.00	38.54

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	9.99
7.00	9.93
8.00	9.45
9.00	8.43
10.00	8.03
11.00	7.82
12.00	6.77
13.00	4.89
14.00	3.46

>  <refractivity>
139.88

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
144.00

>  <maximal_proj_radius>
9.22

>  <minimal_proj_area>
77.92

>  <minimal_proj_radius>
7.36

$$$$
PE000379
  Mrv0541 05091615042D          

 46 50  0  0  0  0            999 V2000
    0.2474   -2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -2.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -2.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -1.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -1.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -3.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -0.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -0.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 46  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000379

>  <SMILES>
CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(COC(C)=O)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-19(34)22(37)24(39)28(42-9)43-12-6-15(33)18-16(7-12)44-26(11-3-4-13(31)14(32)5-11)27(21(18)36)46-29-25(40)23(38)20(35)17(45-29)8-41-10(2)30/h3-7.9.17.19-20.22-25.28-29.31-35.37-40H.8H2.1-2H3

>  <INCHI_KEY>
InChIKey=QBFLREGYLMFMCL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
62.08331046695379

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
652.163949598

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H32O17

>  <JCHEM_IUPAC>
(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methyl acetate

>  <ALOGPS_LOGP>
0.42

>  <JCHEM_LOGP>
-0.924868012333333

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
652.5542

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.746787827492476

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.107097784517235

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6491028644426606

>  <JCHEM_POLAR_SURFACE_AREA>
271.59

>  <JCHEM_REFRACTIVITY>
149.02769999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.84e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methyl acetate

>  <IUPAC_name>
(6-{[2-(3.4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(3.4.5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}-3.4.5-trihydroxyoxan-2-yl)methyl acetate

>  <mass>
652.55

>  <empirical_formula>
C29H32O17

>  <atomic_composition_%w>
C (53.38%) - H (4.94%) - O (41.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
294.70

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
9

>  <logP>
-0.92

>  <topological_PSA>
271.59

>  <molecular_polarizability>
59.15

>  <molecular_polarizability_avg>
62.09

>  <rotatable_bonds>
8

>  <SMILES_format>
CC1OC(OC2=CC(O)=C3C(OC(C4=CC=C(O)C(O)=C4)=C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3=O)=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.92
1.00	-0.92
2.00	-0.92
3.00	-0.92
4.00	-0.92
5.00	-0.93
6.00	-0.93
7.00	-0.96
8.00	-1.21
9.00	-2.26
10.00	-3.87
11.00	-4.97
12.00	-5.79
13.00	-7.98
14.00	-11.63

>  <Balaba_index>
1.29

>  <Harary_index>
226.05

>  <hyper_Wiener_index>
41370

>  <Platt_index>
150

>  <Randic_index>
21.67

>  <Szeged_index>
12917

>  <Wiener_index>
7719

>  <Wiener_polarity>
87

>  <vdwaals_surface_area>
812.71

>  <Accessible_Surface_Area>
806.17

>  <ASA_positive>
561.82

>  <ASA_negative>
244.35

>  <ASA_hydrophobic>
450.74

>  <ASA_polar>
355.43

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.66
9.00	-1.63
10.00	-1.99
11.00	-2.35
12.00	-3.70
13.00	-5.63
14.00	-7.13

>  <isoelectric_point>
2.59

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.01
7.00	32.07
8.00	32.55
9.00	33.57
10.00	33.97
11.00	34.18
12.00	35.23
13.00	37.11
14.00	38.54

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	8.99
7.00	8.93
8.00	8.45
9.00	7.43
10.00	7.03
11.00	6.82
12.00	5.77
13.00	3.89
14.00	2.46

>  <refractivity>
149.03

>  <resonant_structures>
200

>  <number_of_bonds>
82

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
17

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
78

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;0;0;1;1;1;0;0;1;1;1;0;0;1;1;1;0;1;1;0;0;1;1;0;0;1;1;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
136.95

>  <maximal_proj_radius>
9.61

>  <minimal_proj_area>
89.23

>  <minimal_proj_radius>
6.32

$$$$
PE000380
  Mrv0541 05091615052D          

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 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 28  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
 23 53  1  6  0  0  0
 24 54  1  6  0  0  0
 25 55  1  6  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
 34 58  1  1  0  0  0
 35 59  1  6  0  0  0
 36 60  1  1  0  0  0
 37 61  1  1  0  0  0
 38 62  1  6  0  0  0
 44 63  1  1  0  0  0
 45 64  1  6  0  0  0
 46 65  1  1  0  0  0
 47 66  1  1  0  0  0
 48 67  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000380

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(46-10)48-14-7-15(36)18-16(8-14)49-28(12-3-5-13(35)6-4-12)29(22(18)40)51-33-30(25(43)21(39)17(9-34)50-33)52-32-27(45)24(42)20(38)11(2)47-32/h3-8.10-11.17.19-21.23-27.30-39.41-45H.9H2.1-2H3/t10-.11-.17+.19-.20-.21-.23+.24+.25-.26+.27+.30+.31-.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=DDELFAUOHDSZJL-KINVIYQBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.72909100579409

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
740.216379098

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.26

>  <JCHEM_LOGP>
-1.7863537799999984

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
740.6593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.738007831006911

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.102011257743875

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648692248957399

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
168.7649

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.09e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
740.66

>  <empirical_formula>
C33H40O19

>  <atomic_composition_%w>
C (53.51%) - H (5.44%) - O (41.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
397.35

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-1.79

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.71

>  <molecular_polarizability_avg>
70.92

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.79
1.00	-1.79
2.00	-1.79
3.00	-1.79
4.00	-1.79
5.00	-1.79
6.00	-1.79
7.00	-1.82
8.00	-2.07
9.00	-3.13
10.00	-4.75
11.00	-5.83
12.00	-6.48
13.00	-8.23
14.00	-11.70

>  <Balaba_index>
1.21

>  <Harary_index>
272.43

>  <hyper_Wiener_index>
59394

>  <Platt_index>
262

>  <Randic_index>
29.73

>  <Szeged_index>
17525

>  <Wiener_index>
10520

>  <Wiener_polarity>
102

>  <vdwaals_surface_area>
935.97

>  <Accessible_Surface_Area>
796.02

>  <ASA_positive>
568.73

>  <ASA_negative>
227.29

>  <ASA_hydrophobic>
454.82

>  <ASA_polar>
341.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.60
9.00	-1.54
10.00	-1.96
11.00	-2.24
12.00	-3.45
13.00	-5.70
14.00	-7.95

>  <isoelectric_point>
2.72

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.00
6.00	38.01
7.00	38.08
8.00	38.56
9.00	39.58
10.00	39.96
11.00	40.11
12.00	40.87
13.00	42.62
14.00	44.46

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	10.99
7.00	10.92
8.00	10.44
9.00	9.42
10.00	9.04
11.00	8.89
12.00	8.13
13.00	6.38
14.00	4.54

>  <refractivity>
168.76

>  <resonant_structures>
200

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
165.94

>  <maximal_proj_radius>
9.68

>  <minimal_proj_area>
99.94

>  <minimal_proj_radius>
7.15

$$$$
PE000381
  Mrv0541 05091615072D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000381

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(COC(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C34H40O21/c1-10-19(37)23(41)26(44)31(49-10)51-14-7-15(36)18-16(8-14)52-28(12-3-5-13(35)6-4-12)29(22(18)40)54-33-30(25(43)21(39)17(53-33)9-48-34(46)47)55-32-27(45)24(42)20(38)11(2)50-32/h3-8.10-11.17.19-21.23-27.30-33.35-39.41-45H.9H2.1-2H3.(H.46.47)/t10-.11-.17+.19-.20-.21-.23+.24+.25-.26+.27+.30+.31-.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=UNWFAGYVJIJZNQ-KINVIYQBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
74.97368228667636

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
784.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C34H40O21

>  <JCHEM_IUPAC>
[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

>  <ALOGPS_LOGP>
0.08

>  <JCHEM_LOGP>
-0.8718312896666658

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
784.6688

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.107607849721319

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.32317641355445

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067042170996

>  <JCHEM_POLAR_SURFACE_AREA>
330.51

>  <JCHEM_REFRACTIVITY>
174.7709

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
4.87e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

>  <IUPAC_name>
[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl hydrogen carbonate

>  <mass>
784.67

>  <empirical_formula>
C34H40O21

>  <atomic_composition_%w>
C (52.04%) - H (5.14%) - O (42.82%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
336.09

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
11

>  <logP>
-0.87

>  <topological_PSA>
330.51

>  <molecular_polarizability>
70.28

>  <molecular_polarizability_avg>
74.22

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])O[C@]([H])(COC(O)=O)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.87
1.00	-0.87
2.00	-0.87
3.00	-0.87
4.00	-0.87
5.00	-0.89
6.00	-1.04
7.00	-1.66
8.00	-2.83
9.00	-4.83
10.00	-7.13
11.00	-8.41
12.00	-9.06
13.00	-10.67
14.00	-13.84

>  <Balaba_index>
1.17

>  <Harary_index>
293.87

>  <hyper_Wiener_index>
70395

>  <Platt_index>
270

>  <Randic_index>
31.08

>  <Szeged_index>
19994

>  <Wiener_index>
12188

>  <Wiener_polarity>
105

>  <vdwaals_surface_area>
979.02

>  <Accessible_Surface_Area>
849.89

>  <ASA_positive>
571.60

>  <ASA_negative>
278.29

>  <ASA_hydrophobic>
445.06

>  <ASA_polar>
404.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.05
6.00	-0.33
7.00	-0.92
8.00	-1.57
9.00	-2.53
10.00	-2.96
11.00	-3.24
12.00	-4.44
13.00	-6.63
14.00	-8.68

>  <isoelectric_point>
1.88

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.05
6.00	40.33
7.00	40.90
8.00	41.54
9.00	42.57
10.00	42.96
11.00	43.11
12.00	43.80
13.00	45.42
14.00	46.99

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.95
6.00	10.67
7.00	10.10
8.00	9.46
9.00	8.43
10.00	8.04
11.00	7.89
12.00	7.20
13.00	5.58
14.00	4.01

>  <refractivity>
174.77

>  <resonant_structures>
200

>  <number_of_bonds>
100

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
17

>  <chain_bonds>
25

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
95

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
175.43

>  <maximal_proj_radius>
9.80

>  <minimal_proj_area>
106.88

>  <minimal_proj_radius>
8.18

$$$$
PE000382
  Mrv0541 05091615082D          

 23 25  0  0  0  0            999 V2000
    1.7861   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000382

>  <SMILES>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4.16-17.19-22H

>  <INCHI_KEY>
InChIKey=WZIBNDUAQVRELQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.417812147747902

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
318.037567296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O8

>  <JCHEM_IUPAC>
3.5.6.7.8-pentahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.72

>  <JCHEM_LOGP>
1.8527341423333332

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
318.2351

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.6368643505677625

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.1588897111830905

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.056285069454678

>  <JCHEM_POLAR_SURFACE_AREA>
147.68

>  <JCHEM_REFRACTIVITY>
78.8431

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.44e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5.6.7.8-pentahydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3.5.6.7.8-pentahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
318.24

>  <empirical_formula>
C15H10O8

>  <atomic_composition_%w>
C (56.61%) - H (3.17%) - O (40.22%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.30

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.85

>  <topological_PSA>
147.68

>  <molecular_polarizability>
29.09

>  <molecular_polarizability_avg>
29.42

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(O)C(O)=C2O1

>  <logD>
0.00	1.85
1.00	1.85
2.00	1.85
3.00	1.85
4.00	1.85
5.00	1.82
6.00	1.63
7.00	0.96
8.00	0.04
9.00	-0.95
10.00	-2.34
11.00	-4.23
12.00	-5.98
13.00	-7.30
14.00	-8.58

>  <Balaba_index>
1.72

>  <Harary_index>
85.67

>  <hyper_Wiener_index>
3550

>  <Platt_index>
76

>  <Randic_index>
10.82

>  <Szeged_index>
2036

>  <Wiener_index>
1088

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
358.02

>  <Accessible_Surface_Area>
434.80

>  <ASA_positive>
245.31

>  <ASA_negative>
189.48

>  <ASA_hydrophobic>
180.92

>  <ASA_polar>
253.88

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.07
6.00	-0.42
7.00	-0.94
8.00	-1.44
9.00	-2.43
10.00	-3.25
11.00	-3.83
12.00	-4.03
13.00	-4.34
14.00	-4.97

>  <isoelectric_point>
1.68

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.01
5.00	16.06
6.00	16.41
7.00	16.92
8.00	17.32
9.00	18.00
10.00	18.85
11.00	19.69
12.00	20.01
13.00	20.32
14.00	20.94

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	5.99
5.00	5.94
6.00	5.59
7.00	5.08
8.00	4.68
9.00	4.00
10.00	3.15
11.00	2.31
12.00	1.99
13.00	1.68
14.00	1.06

>  <refractivity>
78.84

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;1;0;0;1;2;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.23

>  <maximal_proj_radius>
7.45

>  <minimal_proj_area>
35.24

>  <minimal_proj_radius>
4.50

$$$$
PE000383
  Mrv0541 05091615092D          

 39 42  0  0  0  0            999 V2000
    3.2928    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -2.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -1.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4230   -1.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0073    0.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -3.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8639   -5.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -4.7886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5783   -3.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -3.5511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8638   -2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -3.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -5.2011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -5.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -6.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -5.6116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478   -5.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198   -4.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -3.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -3.0898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 29  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 24 35  1  6  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 27 38  1  1  0  0  0
 28 39  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000383

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6.14.16.18-19.22-27.29-30H.7H2.1H3/t14-.16+.18+.19-.22+/m1/s1

>  <INCHI_KEY>
InChIKey=CQLRUIIRRZYHHS-UVHBULKNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.50061877930382

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.64

>  <JCHEM_LOGP>
0.0010587600000000752

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.762916979307633

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132811472945

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

>  <JCHEM_POLAR_SURFACE_AREA>
195.6

>  <JCHEM_REFRACTIVITY>
113.75779999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.22e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
220.88

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
0.00

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.08

>  <molecular_polarizability_avg>
45.55

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.01
6.00	-0.13
7.00	-0.66
8.00	-1.54
9.00	-2.53
10.00	-4.03
11.00	-5.59
12.00	-6.46
13.00	-7.40
14.00	-9.13

>  <Balaba_index>
1.51

>  <Harary_index>
149.86

>  <hyper_Wiener_index>
12742

>  <Platt_index>
140

>  <Randic_index>
17.87

>  <Szeged_index>
5444

>  <Wiener_index>
3163

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
587.85

>  <Accessible_Surface_Area>
606.15

>  <ASA_positive>
447.25

>  <ASA_negative>
158.90

>  <ASA_hydrophobic>
350.81

>  <ASA_polar>
255.34

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.17
9.00	-1.99
10.00	-2.81
11.00	-3.05
12.00	-3.47
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
1.81

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.04
6.00	24.27
7.00	24.80
8.00	25.13
9.00	25.92
10.00	26.80
11.00	27.04
12.00	27.42
13.00	28.29
14.00	29.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.73
7.00	6.20
8.00	5.87
9.00	5.08
10.00	4.20
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
113.76

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;1;1;1;0;2;1;1;1;1;2;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.74

>  <maximal_proj_radius>
7.70

>  <minimal_proj_area>
69.74

>  <minimal_proj_radius>
6.21

$$$$
10283930
  Mrv0541 05091615112D          

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 48 52  2  0  0  0  0
 49 50  2  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000384

>  <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(38)22(41)25(44)32(48-9)52-28-10(2)49-31(27(46)24(28)43)47-8-17-20(39)23(42)26(45)33(51-17)53-30-21(40)18-15(37)6-12(34)7-16(18)50-29(30)11-3-4-13(35)14(36)5-11/h3-7.9-10.17.19-20.22-28.31-39.41-46H.8H2.1-2H3/t9-.10-.17+.19-.20-.22+.23-.24-.25+.26+.27+.28-.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=PWFJILMZPHBSAY-SMRKDPLKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
70.69137185608146

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
756.21129372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.09

>  <JCHEM_LOGP>
-1.592686653999999

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
756.6587

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451040288321536

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4339608111334705

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6833613624743524

>  <JCHEM_POLAR_SURFACE_AREA>
324.44

>  <JCHEM_REFRACTIVITY>
171.01469999999983

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
756.66

>  <empirical_formula>
C33H40O20

>  <atomic_composition_%w>
C (52.38%) - H (5.33%) - O (42.29%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
375.85

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
12

>  <logP>
-1.59

>  <topological_PSA>
324.44

>  <molecular_polarizability>
68.39

>  <molecular_polarizability_avg>
70.69

>  <rotatable_bonds>
8

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC(O)=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	-1.59
1.00	-1.59
2.00	-1.59
3.00	-1.59
4.00	-1.59
5.00	-1.59
6.00	-1.59
7.00	-1.59
8.00	-1.59
9.00	-1.59
10.00	-1.59
11.00	-1.59
12.00	-1.59
13.00	-1.59
14.00	-1.59

>  <Balaba_index>
1.08

>  <Harary_index>
272.77

>  <hyper_Wiener_index>
78008

>  <Platt_index>
176

>  <Randic_index>
24.98

>  <Szeged_index>
19402

>  <Wiener_index>
12128

>  <Wiener_polarity>
104

>  <vdwaals_surface_area>
948.17

>  <Accessible_Surface_Area>
816.77

>  <ASA_positive>
580.79

>  <ASA_negative>
235.98

>  <ASA_hydrophobic>
431.67

>  <ASA_polar>
385.10

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.24
9.00	-2.07
10.00	-2.86
11.00	-3.49
12.00	-5.37
13.00	-7.82
14.00	-9.82

>  <isoelectric_point>
1.92

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.04
6.00	40.27
7.00	40.82
8.00	41.26
9.00	42.17
10.00	42.87
11.00	43.19
12.00	44.40
13.00	46.47
14.00	47.49

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.96
6.00	11.73
7.00	11.18
8.00	10.74
9.00	9.83
10.00	9.13
11.00	8.81
12.00	7.60
13.00	5.53
14.00	4.51

>  <refractivity>
171.01

>  <resonant_structures>
200

>  <number_of_bonds>
98

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
17

>  <chain_bonds>
23

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
93

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
19

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;0;1;0;0;0;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;1;0;1;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
138.54

>  <maximal_proj_radius>
8.21

>  <minimal_proj_area>
116.53

>  <minimal_proj_radius>
7.13

$$$$
PE000385
  Mrv0541 05091615122D          

 67 72  0  0  0  0            999 V2000
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   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9754   -4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2609   -4.8395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5465   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5465   -3.6020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465   -6.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320   -7.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1175   -6.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1175   -6.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320   -5.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4030   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7169   -3.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769   -5.3008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050   -4.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7340   -3.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -7.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -7.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760   -6.5403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -5.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   -5.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 34 42  1  6  0  0  0
 48 39  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 46 50  1  6  0  0  0
 45 51  1  1  0  0  0
 44 52  1  6  0  0  0
 23 53  1  6  0  0  0
 24 54  1  1  0  0  0
 25 55  1  6  0  0  0
 26 56  1  1  0  0  0
 27 57  1  6  0  0  0
 34 58  1  1  0  0  0
 35 59  1  6  0  0  0
 36 60  1  1  0  0  0
 37 61  1  1  0  0  0
 38 62  1  6  0  0  0
 44 63  1  1  0  0  0
 45 64  1  6  0  0  0
 46 65  1  1  0  0  0
 47 66  1  1  0  0  0
 48 67  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000385

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)52-30-25(43)20(38)11(2)48-33(30)46-9-17-21(39)24(42)27(45)32(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8.10-11.17.19-21.23-27.30-39.41-45H.9H2.1-2H3/t10-.11-.17+.19-.20-.21+.23+.24-.25+.26+.27+.30+.31-.32-.33+/m0/s1

>  <INCHI_KEY>
InChIKey=WQRYALSJYYLFRY-YBDKOUSASA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.11514501575977

>  <JCHEM_DONOR_COUNT>
11

>  <JCHEM_EXACT_MASS>
740.216379098

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O19

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R.6S)-4.5-dihydroxy-6-methyl-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.12

>  <JCHEM_LOGP>
-1.2891213323333326

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
740.6593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.440140659992503

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889518395325

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029860212

>  <JCHEM_POLAR_SURFACE_AREA>
304.21

>  <JCHEM_REFRACTIVITY>
169.0338

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.58e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R.6S)-4.5-dihydroxy-6-methyl-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4R.5R.6S)-4.5-dihydroxy-6-methyl-3-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
740.66

>  <empirical_formula>
C33H40O19

>  <atomic_composition_%w>
C (53.51%) - H (5.44%) - O (41.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
377.30

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
11

>  <logP>
-1.29

>  <topological_PSA>
304.21

>  <molecular_polarizability>
67.71

>  <molecular_polarizability_avg>
71.71

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.29
1.00	-1.29
2.00	-1.29
3.00	-1.29
4.00	-1.29
5.00	-1.30
6.00	-1.42
7.00	-1.96
8.00	-2.90
9.00	-4.11
10.00	-5.73
11.00	-7.16
12.00	-8.03
13.00	-9.69
14.00	-12.87

>  <Balaba_index>
1.15

>  <Harary_index>
268.55

>  <hyper_Wiener_index>
64818

>  <Platt_index>
262

>  <Randic_index>
29.69

>  <Szeged_index>
17285

>  <Wiener_index>
10960

>  <Wiener_polarity>
101

>  <vdwaals_surface_area>
936.71

>  <Accessible_Surface_Area>
858.32

>  <ASA_positive>
606.61

>  <ASA_negative>
251.71

>  <ASA_hydrophobic>
510.66

>  <ASA_polar>
347.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.28
9.00	-2.11
10.00	-2.83
11.00	-3.23
12.00	-4.44
13.00	-6.65
14.00	-8.67

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.04
6.00	38.27
7.00	38.82
8.00	39.27
9.00	40.18
10.00	40.86
11.00	41.10
12.00	41.80
13.00	43.42
14.00	44.99

>  <H_bonds_donor_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	10.96
6.00	10.73
7.00	10.18
8.00	9.73
9.00	8.82
10.00	8.14
11.00	7.90
12.00	7.20
13.00	5.58
14.00	4.01

>  <refractivity>
169.03

>  <resonant_structures>
200

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
17

>  <chain_bonds>
22

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
18

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
176.63

>  <maximal_proj_radius>
10.55

>  <minimal_proj_area>
93.71

>  <minimal_proj_radius>
7.64

$$$$
5281946
  Mrv0541 05091615132D          

 21 23  0  0  0  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000386

>  <SMILES>
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=LYISDADPVOHJBJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.503203018050442

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.49

>  <JCHEM_LOGP>
2.8762574966666667

>  <ALOGPS_LOGS>
-3.63

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.113460799187116

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.442987877179501

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.8747114784658585

>  <JCHEM_POLAR_SURFACE_AREA>
75.99

>  <JCHEM_REFRACTIVITY>
77.65160000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.63e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
galangin 3-methyl ether

>  <IUPAC_name>
5.7-dihydroxy-3-methoxy-2-phenyl-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
112.17

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.88

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.02

>  <molecular_polarizability_avg>
28.49

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1

>  <logD>
0.00	2.88
1.00	2.88
2.00	2.88
3.00	2.88
4.00	2.87
5.00	2.86
6.00	2.74
7.00	2.22
8.00	1.38
9.00	0.64
10.00	-0.15
11.00	-0.93
12.00	-1.27
13.00	-1.33
14.00	-1.34

>  <Balaba_index>
1.55

>  <Harary_index>
74.38

>  <hyper_Wiener_index>
2550

>  <Platt_index>
66

>  <Randic_index>
10.11

>  <Szeged_index>
1588

>  <Wiener_index>
844

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
362.11

>  <Accessible_Surface_Area>
465.62

>  <ASA_positive>
317.70

>  <ASA_negative>
147.92

>  <ASA_hydrophobic>
341.14

>  <ASA_polar>
124.48

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.27
7.00	-0.79
8.00	-1.03
9.00	-1.37
10.00	-1.86
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.27
7.00	10.79
8.00	11.04
9.00	11.43
10.00	11.89
11.00	11.99
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.73
7.00	1.21
8.00	0.96
9.00	0.57
10.00	0.11
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.65

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.86

>  <maximal_proj_radius>
6.80

>  <minimal_proj_area>
40.47

>  <minimal_proj_radius>
4.60

$$$$
PE000387
  Mrv0541 05091615152D          

 69 74  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6899    4.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    3.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4044    2.9980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    2.5855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1189    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1189    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610    5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    4.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    5.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2597    5.4731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9742    5.0606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9742    4.2356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2597    3.8231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6887    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    5.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    6.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    5.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692    6.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.8258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -1.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.0825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9179    4.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3739    4.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1459    3.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4620    2.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2202    1.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877    5.8836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    5.9344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    4.6989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    3.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    3.1911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 21  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 23 55  1  6  0  0  0
 24 56  1  1  0  0  0
 25 57  1  6  0  0  0
 26 58  1  1  0  0  0
 27 59  1  6  0  0  0
 34 60  1  6  0  0  0
 35 61  1  1  0  0  0
 36 62  1  6  0  0  0
 37 63  1  1  0  0  0
 38 64  1  6  0  0  0
 45 65  1  6  0  0  0
 46 66  1  1  0  0  0
 47 67  1  6  0  0  0
 48 68  1  1  0  0  0
 49 69  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000387

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C(C=C2)C2=C(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(=O)C3=C(O)C=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6.15-17.19-21.23-28.31-40.42-47H.7-9H2/t15-.16-.17-.19-.20-.21-.23+.24+.25+.26-.27-.28-.31-.32-.33+/m1/s1

>  <INCHI_KEY>
InChIKey=GZKTYMIMRMNEII-GZIDCZEMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
74.04133972454167

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
772.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O21

>  <JCHEM_IUPAC>
5-hydroxy-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
-1.21

>  <JCHEM_LOGP>
-4.377406161

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
772.6581

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.767168098822474

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.298625661932919

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953952505512

>  <JCHEM_POLAR_SURFACE_AREA>
344.67

>  <JCHEM_REFRACTIVITY>
171.58340000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
7.55e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

>  <IUPAC_name>
5-hydroxy-3.7-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

>  <mass>
772.66

>  <empirical_formula>
C33H40O21

>  <atomic_composition_%w>
C (51.3%) - H (5.22%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
496.37

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-4.38

>  <topological_PSA>
344.67

>  <molecular_polarizability>
69.10

>  <molecular_polarizability_avg>
74.22

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C(C=C2)C2=C(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(=O)C3=C(O)C=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-4.38
1.00	-4.38
2.00	-4.38
3.00	-4.38
4.00	-4.38
5.00	-4.38
6.00	-4.38
7.00	-4.40
8.00	-4.55
9.00	-5.14
10.00	-5.94
11.00	-6.43
12.00	-7.04
13.00	-9.19
14.00	-13.27

>  <Balaba_index>
1.12

>  <Harary_index>
280.51

>  <hyper_Wiener_index>
75287

>  <Platt_index>
266

>  <Randic_index>
30.83

>  <Szeged_index>
20700

>  <Wiener_index>
12334

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
955.87

>  <Accessible_Surface_Area>
810.88

>  <ASA_positive>
588.22

>  <ASA_negative>
222.66

>  <ASA_hydrophobic>
419.15

>  <ASA_polar>
391.73

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.33
9.00	-0.84
10.00	-1.02
11.00	-1.33
12.00	-2.81
13.00	-5.52
14.00	-8.34

>  <isoelectric_point>
3.04

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.00
6.00	42.01
7.00	42.05
8.00	42.33
9.00	42.84
10.00	43.00
11.00	43.16
12.00	44.14
13.00	46.18
14.00	48.10

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	12.99
7.00	12.95
8.00	12.67
9.00	12.16
10.00	12.00
11.00	11.84
12.00	10.86
13.00	8.82
14.00	6.90

>  <refractivity>
171.58

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
175.07

>  <maximal_proj_radius>
9.84

>  <minimal_proj_area>
101.60

>  <minimal_proj_radius>
8.62

$$$$
PE000388
  Mrv0541 05091615162D          

 25 28  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 23  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000388

>  <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H12O8/c1-22-17-14(21)12-10(5-11-16(13(12)20)24-6-23-11)25-15(17)7-2-3-8(18)9(19)4-7/h2-5.18-20H.6H2.1H3

>  <INCHI_KEY>
InChIKey=BBZORTSKYSEICL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.01905959407638

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
344.05321736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H12O8

>  <JCHEM_IUPAC>
6-(3.4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
2.1959256426666665

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
344.2724

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.980381696020272

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.35183705881557

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.406539562964967

>  <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

>  <JCHEM_REFRACTIVITY>
85.39940000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.79e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-(3.4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <IUPAC_name>
6-(3.4-dihydroxyphenyl)-9-hydroxy-7-methoxy-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <mass>
344.27

>  <empirical_formula>
C17H12O8

>  <atomic_composition_%w>
C (59.31%) - H (3.51%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
106.66

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.20

>  <topological_PSA>
114.68

>  <molecular_polarizability>
32.22

>  <molecular_polarizability_avg>
33.02

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC=C(O)C(O)=C1

>  <logD>
0.00	2.20
1.00	2.20
2.00	2.20
3.00	2.20
4.00	2.20
5.00	2.20
6.00	2.19
7.00	2.18
8.00	2.02
9.00	1.21
10.00	-0.37
11.00	-1.63
12.00	-2.19
13.00	-2.91
14.00	-3.70

>  <Balaba_index>
1.38

>  <Harary_index>
97.31

>  <hyper_Wiener_index>
4678

>  <Platt_index>
84

>  <Randic_index>
12.01

>  <Szeged_index>
2526

>  <Wiener_index>
1367

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
408.94

>  <Accessible_Surface_Area>
516.22

>  <ASA_positive>
353.01

>  <ASA_negative>
163.21

>  <ASA_hydrophobic>
300.51

>  <ASA_polar>
215.71

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.40
9.00	-1.33
10.00	-1.90
11.00	-2.09
12.00	-2.52
13.00	-2.92
14.00	-2.99

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.04
8.00	16.36
9.00	17.36
10.00	17.92
11.00	18.07
12.00	18.45
13.00	18.89
14.00	18.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.96
8.00	2.64
9.00	1.64
10.00	1.08
11.00	0.93
12.00	0.55
13.00	0.11
14.00	0.01

>  <refractivity>
85.40

>  <resonant_structures>
200

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
37

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;0;1;2;2;1;0;1;1;1;1;1;1;0;1;1;1;0;0;1;1;2;2;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
92.09

>  <maximal_proj_radius>
7.77

>  <minimal_proj_area>
42.16

>  <minimal_proj_radius>
4.68

$$$$
PE000389
  Mrv0541 05091615172D          

 26 29  0  0  0  0            999 V2000
   -1.4883   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    3.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    0.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724    1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    2.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    4.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 22  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000389

>  <SMILES>
COC1=CC(=CC=C1O)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H14O8/c1-22-10-5-8(3-4-9(10)19)16-18(23-2)15(21)13-11(26-16)6-12-17(14(13)20)25-7-24-12/h3-6.19-20H.7H2.1-2H3

>  <INCHI_KEY>
InChIKey=QDUQFPNXGXDSQJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.07699270896056

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
358.068867424

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H14O8

>  <JCHEM_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
2.341819698666667

>  <ALOGPS_LOGS>
-3.42

>  <JCHEM_MASS>
358.299

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.220138206748741

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.580596685061913

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.374112192351725

>  <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

>  <JCHEM_REFRACTIVITY>
89.88170000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.36e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <IUPAC_name>
9-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <mass>
358.30

>  <empirical_formula>
C18H14O8

>  <atomic_composition_%w>
C (60.34%) - H (3.94%) - O (35.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.87

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
2

>  <logP>
2.34

>  <topological_PSA>
103.68

>  <molecular_polarizability>
34.12

>  <molecular_polarizability_avg>
35.08

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(=CC=C1O)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.34
3.00	2.34
4.00	2.34
5.00	2.34
6.00	2.34
7.00	2.33
8.00	2.24
9.00	1.63
10.00	0.17
11.00	-1.23
12.00	-1.74
13.00	-1.82
14.00	-1.83

>  <Balaba_index>
1.32

>  <Harary_index>
102.59

>  <hyper_Wiener_index>
5411

>  <Platt_index>
86

>  <Randic_index>
12.55

>  <Szeged_index>
2794

>  <Wiener_index>
1533

>  <Wiener_polarity>
49

>  <vdwaals_surface_area>
446.35

>  <Accessible_Surface_Area>
555.51

>  <ASA_positive>
401.38

>  <ASA_negative>
154.13

>  <ASA_hydrophobic>
368.96

>  <ASA_polar>
186.55

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.29
9.00	-1.21
10.00	-1.87
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.11

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.03
8.00	16.23
9.00	17.11
10.00	17.85
11.00	17.98
12.00	18.00
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.97
8.00	1.77
9.00	0.89
10.00	0.15
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
89.88

>  <resonant_structures>
200

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
40

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;0;1;2;2;1;1;1;1;1;1;1;0;1;1;1;0;0;1;1;2;2;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
100.09

>  <maximal_proj_radius>
8.15

>  <minimal_proj_area>
41.64

>  <minimal_proj_radius>
4.91

$$$$
5464461
  Mrv0541 05091615182D          

 26 28  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -1.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000390

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7.19-21H.1-3H3

>  <INCHI_KEY>
InChIKey=XUWTZJRCCPNNJR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.542575967931825

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
360.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O8

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.6-dimethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.89

>  <JCHEM_LOGP>
2.2573496436666662

>  <ALOGPS_LOGS>
-3.69

>  <JCHEM_MASS>
360.3148

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.934135442245141

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.963156987863005

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.338834342320241

>  <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

>  <JCHEM_REFRACTIVITY>
92.5589

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
jaceidin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.6-dimethoxy-4H-chromen-4-one

>  <mass>
360.31

>  <empirical_formula>
C18H16O8

>  <atomic_composition_%w>
C (60%) - H (4.48%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.98

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.26

>  <topological_PSA>
114.68

>  <molecular_polarizability>
34.76

>  <molecular_polarizability_avg>
35.59

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	2.26
1.00	2.26
2.00	2.26
3.00	2.26
4.00	2.26
5.00	2.25
6.00	2.21
7.00	1.94
8.00	1.17
9.00	0.12
10.00	-1.28
11.00	-2.88
12.00	-3.79
13.00	-3.99
14.00	-4.01

>  <Balaba_index>
1.79

>  <Harary_index>
101.21

>  <hyper_Wiener_index>
5540

>  <Platt_index>
82

>  <Randic_index>
12.42

>  <Szeged_index>
2795

>  <Wiener_index>
1551

>  <Wiener_polarity>
50

>  <vdwaals_surface_area>
466.18

>  <Accessible_Surface_Area>
574.04

>  <ASA_positive>
430.17

>  <ASA_negative>
143.87

>  <ASA_hydrophobic>
404.11

>  <ASA_polar>
169.93

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.53
8.00	-1.04
9.00	-1.68
10.00	-2.57
11.00	-2.94
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.45

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.01
6.00	16.10
7.00	16.53
8.00	17.02
9.00	17.67
10.00	18.60
11.00	18.95
12.00	18.99
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.90
7.00	2.47
8.00	1.98
9.00	1.33
10.00	0.40
11.00	0.05
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
92.56

>  <resonant_structures>
200

>  <number_of_bonds>
44

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
42

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
104.46

>  <maximal_proj_radius>
8.38

>  <minimal_proj_area>
43.73

>  <minimal_proj_radius>
4.90

$$$$
3084605
  Mrv0541 05091615192D          

 30 32  0  0  0  0            999 V2000
    5.2454    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000391

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9.23H.1-6H3

>  <INCHI_KEY>
InChIKey=CCJBNIRSVUKABH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.60031490789342

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
418.126382302

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O9

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-3-hydroxy-5.6.7.8-tetramethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.54

>  <JCHEM_LOGP>
1.7745331566666669

>  <ALOGPS_LOGS>
-4.10

>  <JCHEM_MASS>
418.394

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.650207387987635

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9446592885326615

>  <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

>  <JCHEM_REFRACTIVITY>
107.71779999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.29e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
natsudaidain

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-3-hydroxy-5.6.7.8-tetramethoxy-4H-chromen-4-one

>  <mass>
418.39

>  <empirical_formula>
C21H22O9

>  <atomic_composition_%w>
C (60.28%) - H (5.3%) - O (34.42%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
192.49

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
1

>  <logP>
1.77

>  <topological_PSA>
101.91

>  <molecular_polarizability>
41.10

>  <molecular_polarizability_avg>
42.60

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=C(O)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

>  <logD>
0.00	1.77
1.00	1.77
2.00	1.77
3.00	1.77
4.00	1.77
5.00	1.77
6.00	1.77
7.00	1.76
8.00	1.69
9.00	1.26
10.00	0.41
11.00	-0.55
12.00	-1.36
13.00	-1.69
14.00	-1.75

>  <Balaba_index>
1.87

>  <Harary_index>
125.38

>  <hyper_Wiener_index>
8604

>  <Platt_index>
92

>  <Randic_index>
14.46

>  <Szeged_index>
3943

>  <Wiener_index>
2251

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
590.81

>  <Accessible_Surface_Area>
742.05

>  <ASA_positive>
606.44

>  <ASA_negative>
135.61

>  <ASA_hydrophobic>
611.43

>  <ASA_polar>
130.62

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.18
9.00	-0.69
10.00	-0.96
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
3.00

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.02
8.00	18.18
9.00	18.69
10.00	18.96
11.00	19.00
12.00	19.00
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.98
8.00	0.82
9.00	0.31
10.00	0.04
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
107.72

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
52

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
119.32

>  <maximal_proj_radius>
8.76

>  <minimal_proj_area>
54.96

>  <minimal_proj_radius>
5.68

$$$$
150893
  Mrv0541 05091615202D          

 31 33  0  0  0  0            999 V2000
    5.2454    0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -1.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8508    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8412    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  8 30  1  0  0  0  0
  9 23  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000392

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H.1-7H3

>  <INCHI_KEY>
InChIKey=SSXJHQZOHUYEGD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.52966687248537

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
432.142032366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O9

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-3.5.6.7.8-pentamethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.39

>  <JCHEM_LOGP>
1.8873605460000005

>  <ALOGPS_LOGS>
-4.59

>  <JCHEM_MASS>
432.4206

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.093866335295456

>  <JCHEM_POLAR_SURFACE_AREA>
90.91000000000003

>  <JCHEM_REFRACTIVITY>
112.46899999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.10e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dimethoxyphenyl)-3.5.6.7.8-pentamethoxychromen-4-one

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-3.5.6.7.8-pentamethoxy-4H-chromen-4-one

>  <mass>
432.42

>  <empirical_formula>
C22H24O9

>  <atomic_composition_%w>
C (61.11%) - H (5.59%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
189.97

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
0

>  <logP>
1.89

>  <topological_PSA>
90.91

>  <molecular_polarizability>
43.00

>  <molecular_polarizability_avg>
44.53

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1

>  <logD>
0.00	1.89
1.00	1.89
2.00	1.89
3.00	1.89
4.00	1.89
5.00	1.89
6.00	1.89
7.00	1.89
8.00	1.89
9.00	1.89
10.00	1.89
11.00	1.89
12.00	1.89
13.00	1.89
14.00	1.89

>  <Balaba_index>
1.85

>  <Harary_index>
131.89

>  <hyper_Wiener_index>
9263

>  <Platt_index>
94

>  <Randic_index>
15.00

>  <Szeged_index>
4224

>  <Wiener_index>
2426

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
626.89

>  <Accessible_Surface_Area>
777.71

>  <ASA_positive>
649.48

>  <ASA_negative>
128.23

>  <ASA_hydrophobic>
668.25

>  <ASA_polar>
109.46

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.00
8.00	18.00
9.00	18.00
10.00	18.00
11.00	18.00
12.00	18.00
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
112.47

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
55

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
125.66

>  <maximal_proj_radius>
8.81

>  <minimal_proj_area>
55.79

>  <minimal_proj_radius>
5.67

$$$$
PE000393
  Mrv0541 05091615212D          

 29 31  0  0  0  0            999 V2000
    4.6308    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    0.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -2.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000393

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H.1-6H3

>  <INCHI_KEY>
InChIKey=CHXSDKWBSFDZEU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.75918839005053

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
402.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O8

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-3.5.6.7-tetramethoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.51

>  <JCHEM_LOGP>
2.0450318116666657

>  <ALOGPS_LOGS>
-4.61

>  <JCHEM_MASS>
402.3946

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.142935612696577

>  <JCHEM_POLAR_SURFACE_AREA>
81.68000000000002

>  <JCHEM_REFRACTIVITY>
106.0058

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
9.91e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hexamethylquercetagetin

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-3.5.6.7-tetramethoxy-4H-chromen-4-one

>  <mass>
402.39

>  <empirical_formula>
C21H22O8

>  <atomic_composition_%w>
C (62.68%) - H (5.51%) - O (31.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
170.82

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
0

>  <logP>
2.05

>  <topological_PSA>
81.68

>  <molecular_polarizability>
40.45

>  <molecular_polarizability_avg>
41.76

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1

>  <logD>
0.00	2.05
1.00	2.05
2.00	2.05
3.00	2.05
4.00	2.05
5.00	2.05
6.00	2.05
7.00	2.05
8.00	2.05
9.00	2.05
10.00	2.05
11.00	2.05
12.00	2.05
13.00	2.05
14.00	2.05

>  <Balaba_index>
1.64

>  <Harary_index>
118.18

>  <hyper_Wiener_index>
8000

>  <Platt_index>
88

>  <Randic_index>
14.04

>  <Szeged_index>
3682

>  <Wiener_index>
2094

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
579.63

>  <Accessible_Surface_Area>
728.74

>  <ASA_positive>
605.26

>  <ASA_negative>
123.48

>  <ASA_hydrophobic>
625.42

>  <ASA_polar>
103.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.00
9.00	16.00
10.00	16.00
11.00	16.00
12.00	16.00
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
106.01

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
51

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;1;1;1;0;2;1;1;1;1;2;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
114.16

>  <maximal_proj_radius>
8.81

>  <minimal_proj_area>
54.10

>  <minimal_proj_radius>
5.88

$$$$
5281708
  Mrv0541 05091615222D          

 19 21  0  0  0  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000394

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8.16-17H

>  <INCHI_KEY>
InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.74907357494996

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
254.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O4

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.30

>  <JCHEM_LOGP>
2.730437711333333

>  <ALOGPS_LOGS>
-3.48

>  <JCHEM_MASS>
254.2375

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.964965073570392

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.476840161025219

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.336102455151617

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
69.70200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
8.49e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
daidzein

>  <IUPAC_name>
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
254.24

>  <empirical_formula>
C15H10O4

>  <atomic_composition_%w>
C (70.86%) - H (3.96%) - O (25.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
79.75

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.73

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.48

>  <molecular_polarizability_avg>
25.75

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.73
1.00	2.73
2.00	2.73
3.00	2.73
4.00	2.73
5.00	2.72
6.00	2.61
7.00	2.10
8.00	1.24
9.00	0.41
10.00	-0.46
11.00	-1.24
12.00	-1.57
13.00	-1.62
14.00	-1.63

>  <Balaba_index>
1.54

>  <Harary_index>
62.81

>  <hyper_Wiener_index>
2208

>  <Platt_index>
60

>  <Randic_index>
9.15

>  <Szeged_index>
1328

>  <Wiener_index>
694

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
315.15

>  <Accessible_Surface_Area>
409.71

>  <ASA_positive>
243.67

>  <ASA_negative>
166.04

>  <ASA_hydrophobic>
285.44

>  <ASA_polar>
124.27

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.78
8.00	-1.07
9.00	-1.52
10.00	-1.92
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.03
6.00	8.25
7.00	8.78
8.00	9.07
9.00	9.52
10.00	9.92
11.00	9.99
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.75
7.00	1.22
8.00	0.93
9.00	0.48
10.00	0.08
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
69.70

>  <resonant_structures>
141

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
17

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
29

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
76.61

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
29.86

>  <minimal_proj_radius>
4.03

$$$$
5280378
  Mrv0541 05091615232D          

 20 22  0  0  0  0            999 V2000
    5.9369    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000395

>  <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9.17H.1H3

>  <INCHI_KEY>
InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.85379050129641

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
268.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O4

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.56

>  <JCHEM_LOGP>
2.8763317673333333

>  <ALOGPS_LOGS>
-3.82

>  <JCHEM_MASS>
268.2641

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.478252868632387

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.713781201656241

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
74.18430000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.02e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
formononetin

>  <IUPAC_name>
7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
268.26

>  <empirical_formula>
C16H12O4

>  <atomic_composition_%w>
C (71.64%) - H (4.51%) - O (23.86%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.37

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
2.88

>  <topological_PSA>
55.76

>  <molecular_polarizability>
28.39

>  <molecular_polarizability_avg>
27.85

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.88
1.00	2.88
2.00	2.88
3.00	2.88
4.00	2.87
5.00	2.86
6.00	2.75
7.00	2.25
8.00	1.43
9.00	0.87
10.00	0.74
11.00	0.72
12.00	0.72
13.00	0.72
14.00	0.72

>  <Balaba_index>
1.44

>  <Harary_index>
67.10

>  <hyper_Wiener_index>
2788

>  <Platt_index>
62

>  <Randic_index>
9.69

>  <Szeged_index>
1537

>  <Wiener_index>
821

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
352.01

>  <Accessible_Surface_Area>
465.97

>  <ASA_positive>
321.98

>  <ASA_negative>
143.99

>  <ASA_hydrophobic>
367.20

>  <ASA_polar>
98.77

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.77
8.00	-0.97
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
0.83

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.03
6.00	8.25
7.00	8.77
8.00	8.97
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.97
6.00	0.75
7.00	0.23
8.00	0.03
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
74.18

>  <resonant_structures>
141

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;1;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.81

>  <maximal_proj_radius>
8.12

>  <minimal_proj_area>
32.61

>  <minimal_proj_radius>
4.14

$$$$
5280961
  Mrv0541 05091615242D          

 20 22  0  0  0  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000396

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7.16-18H

>  <INCHI_KEY>
InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.57694567522599

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.04

>  <JCHEM_LOGP>
3.076872389666666

>  <ALOGPS_LOGS>
-3.34

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.793899877330144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.606448467218713

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.1790473395403795

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.68290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.23e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
genistein

>  <IUPAC_name>
5.7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.86

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
3.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.58

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

>  <logD>
0.00	3.08
1.00	3.08
2.00	3.08
3.00	3.08
4.00	3.08
5.00	3.07
6.00	2.98
7.00	2.54
8.00	1.67
9.00	0.63
10.00	-0.86
11.00	-2.44
12.00	-3.21
13.00	-3.34
14.00	-3.36

>  <Balaba_index>
1.52

>  <Harary_index>
68.32

>  <hyper_Wiener_index>
2492

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1479

>  <Wiener_index>
781

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
325.38

>  <Accessible_Surface_Area>
414.17

>  <ASA_positive>
258.39

>  <ASA_negative>
155.78

>  <ASA_hydrophobic>
256.30

>  <ASA_polar>
157.87

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.20
7.00	-0.73
8.00	-1.13
9.00	-1.88
10.00	-2.74
11.00	-2.97
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.20
7.00	10.73
8.00	11.11
9.00	11.86
10.00	12.75
11.00	12.97
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.80
7.00	2.27
8.00	1.89
9.00	1.14
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
78.55

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
31.93

>  <minimal_proj_radius>
4.03

$$$$
5280373
  Mrv0541 05091615252D          

 21 23  0  0  0  0            999 V2000
    5.9369    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000397

>  <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.673354058869126

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.44

>  <JCHEM_LOGP>
3.2227664456666663

>  <ALOGPS_LOGS>
-3.69

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.288812432317306

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.608378318533234

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.716057035392258

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.16520000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.83e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
biochanin A

>  <IUPAC_name>
5.7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
98.40

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
3.22

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.67

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

>  <logD>
0.00	3.22
1.00	3.22
2.00	3.22
3.00	3.22
4.00	3.22
5.00	3.21
6.00	3.13
7.00	2.69
8.00	1.86
9.00	1.09
10.00	0.33
11.00	-0.49
12.00	-0.92
13.00	-1.00
14.00	-1.01

>  <Balaba_index>
1.42

>  <Harary_index>
72.71

>  <hyper_Wiener_index>
3127

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1704

>  <Wiener_index>
918

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
362.20

>  <Accessible_Surface_Area>
470.44

>  <ASA_positive>
328.84

>  <ASA_negative>
141.59

>  <ASA_hydrophobic>
338.10

>  <ASA_polar>
132.33

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.20
7.00	-0.72
8.00	-1.00
9.00	-1.28
10.00	-1.80
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.90

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.20
7.00	10.72
8.00	11.01
9.00	11.34
10.00	11.84
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.98
6.00	1.80
7.00	1.28
8.00	0.99
9.00	0.66
10.00	0.16
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.17

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.93

>  <maximal_proj_radius>
8.08

>  <minimal_proj_area>
35.56

>  <minimal_proj_radius>
4.33

$$$$
5317750
  Mrv0541 05091615262D          

 21 23  0  0  0  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000398

>  <SMILES>
COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=DXYUAIFZCFRPTH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.809462643619277

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.35

>  <JCHEM_LOGP>
2.5727664456666663

>  <ALOGPS_LOGS>
-3.71

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.967081247143756

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.919338975638108

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.751681899453261

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.16520000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.56e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
glycitein

>  <IUPAC_name>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.05

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.57

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.81

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	2.57
1.00	2.57
2.00	2.57
3.00	2.57
4.00	2.57
5.00	2.57
6.00	2.52
7.00	2.23
8.00	1.46
9.00	0.46
10.00	-0.53
11.00	-1.34
12.00	-1.67
13.00	-1.73
14.00	-1.73

>  <Balaba_index>
1.43

>  <Harary_index>
72.76

>  <hyper_Wiener_index>
3046

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1694

>  <Wiener_index>
910

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
362.95

>  <Accessible_Surface_Area>
469.53

>  <ASA_positive>
317.68

>  <ASA_negative>
151.86

>  <ASA_hydrophobic>
337.09

>  <ASA_polar>
132.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.11
7.00	-0.56
8.00	-1.02
9.00	-1.51
10.00	-1.92
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.01

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.01
6.00	10.11
7.00	10.55
8.00	11.02
9.00	11.51
10.00	11.92
11.00	11.99
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.89
7.00	1.45
8.00	0.98
9.00	0.49
10.00	0.08
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.17

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.62

>  <maximal_proj_radius>
7.55

>  <minimal_proj_area>
36.51

>  <minimal_proj_radius>
4.06

$$$$
5281707
  Mrv0541 05091615272D          

 20 23  0  0  0  0            999 V2000
    4.7062   -0.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3889    1.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -0.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5176   -1.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -0.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7377   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000399

>  <SMILES>
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6.16-17H

>  <INCHI_KEY>
InChIKey=ZZIALNLLNHEQPJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.406249228040856

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
268.037173366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H8O5

>  <JCHEM_IUPAC>
5.14-dihydroxy-8.17-dioxatetracyclo[8.7.0.0^{2.7}.0^{11.16}]heptadeca-1(10).2.4.6.11.13.15-heptaen-9-one

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
2.3973213223333327

>  <ALOGPS_LOGS>
-2.98

>  <JCHEM_MASS>
268.221

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.111552628221718

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.110949642398143

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.321142540156038

>  <JCHEM_POLAR_SURFACE_AREA>
79.9

>  <JCHEM_REFRACTIVITY>
69.61950000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
2.81e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
coumestrol

>  <IUPAC_name>
5.14-dihydroxy-8.17-dioxatetracyclo[8.7.0.0².?.0¹¹.¹?]heptadeca-1(10).2(7).3.5.11(16).12.14-heptaen-9-one

>  <mass>
268.22

>  <empirical_formula>
C15H8O5

>  <atomic_composition_%w>
C (67.17%) - H (3.01%) - O (29.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
101.05

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
2.40

>  <topological_PSA>
79.90

>  <molecular_polarizability>
28.71

>  <molecular_polarizability_avg>
26.41

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC2=C(C=C1)C1=C(O2)C2=CC=C(O)C=C2OC1=O

>  <logD>
0.00	2.40
1.00	2.40
2.00	2.40
3.00	2.40
4.00	2.40
5.00	2.39
6.00	2.37
7.00	2.15
8.00	1.45
9.00	0.45
10.00	-0.61
11.00	-1.46
12.00	-1.86
13.00	-1.92
14.00	-1.93

>  <Balaba_index>
1.36

>  <Harary_index>
71.20

>  <hyper_Wiener_index>
2144

>  <Platt_index>
70

>  <Randic_index>
9.63

>  <Szeged_index>
1437

>  <Wiener_index>
726

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
317.71

>  <Accessible_Surface_Area>
406.78

>  <ASA_positive>
254.18

>  <ASA_negative>
152.60

>  <ASA_hydrophobic>
256.86

>  <ASA_polar>
149.93

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.44
8.00	-0.96
9.00	-1.43
10.00	-1.89
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.40

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.01
6.00	6.07
7.00	6.44
8.00	6.96
9.00	7.43
10.00	7.89
11.00	7.99
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.93
7.00	1.56
8.00	1.04
9.00	0.57
10.00	0.11
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
69.62

>  <resonant_structures>
200

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
20

>  <chain_bonds>
3

>  <number_of_ring_bonds>
20

>  <number_of_atoms>
28

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
17

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
3

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;2;2;2;2;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.72

>  <maximal_proj_radius>
7.20

>  <minimal_proj_area>
27.26

>  <minimal_proj_radius>
4.53

$$$$
187808
  Mrv0541 05091615282D          

 32 35  0  0  1  0            999 V2000
    4.2365    0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   -3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 27  1  0  0  0  0
  9 23  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000400

>  <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7.9.17.19-24.26-28H.8H2.1H3/t17-.19-.20+.21-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=OZBAVEKZGSOMOJ-MIUGBVLSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.34065930328005

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
446.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O10

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.83

>  <JCHEM_LOGP>
0.30469835233333387

>  <ALOGPS_LOGS>
-2.92

>  <JCHEM_MASS>
446.4041

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.200239190631287

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.96255671455879

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

>  <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

>  <JCHEM_REFRACTIVITY>
108.30960000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.39e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
446.40

>  <empirical_formula>
C22H22O10

>  <atomic_composition_%w>
C (59.19%) - H (4.97%) - O (35.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
219.50

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
0.30

>  <topological_PSA>
155.14

>  <molecular_polarizability>
42.73

>  <molecular_polarizability_avg>
44.34

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	0.30
1.00	0.30
2.00	0.30
3.00	0.30
4.00	0.30
5.00	0.30
6.00	0.30
7.00	0.30
8.00	0.26
9.00	-0.01
10.00	-0.74
11.00	-1.54
12.00	-2.06
13.00	-2.95
14.00	-4.67

>  <Balaba_index>
1.40

>  <Harary_index>
132.83

>  <hyper_Wiener_index>
13917

>  <Platt_index>
102

>  <Randic_index>
15.33

>  <Szeged_index>
5316

>  <Wiener_index>
3022

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
568.75

>  <Accessible_Surface_Area>
615.94

>  <ASA_positive>
428.03

>  <ASA_negative>
187.92

>  <ASA_hydrophobic>
403.29

>  <ASA_polar>
212.65

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.52
10.00	-0.92
11.00	-1.06
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
3.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.01
8.00	20.10
9.00	20.52
10.00	20.92
11.00	21.05
12.00	21.42
13.00	22.29
14.00	23.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.90
9.00	4.48
10.00	4.08
11.00	3.95
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
108.31

>  <resonant_structures>
200

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
117.50

>  <maximal_proj_radius>
9.63

>  <minimal_proj_area>
51.82

>  <minimal_proj_radius>
4.87

$$$$
156155
  Mrv0541 05091615292D          

 33 36  0  0  1  0            999 V2000
   10.0066    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162   -2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840   -1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0129   -1.2289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7227    0.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2969   -0.8191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2937    0.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4356    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
 12  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  9 24  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000401

>  <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O10/c1-11(24)30-10-18-20(27)21(28)22(29)23(33-18)32-14-6-7-15-17(8-14)31-9-16(19(15)26)12-2-4-13(25)5-3-12/h2-9.18.20-23.25.27-29H.10H2.1H3/t18-.20-.21+.22-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=ZMOZJTDOTOZVRT-DODNOZFWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.335938500309524

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
458.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O10

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
1.43

>  <JCHEM_LOGP>
0.9034950283333332

>  <ALOGPS_LOGS>
-3.12

>  <JCHEM_MASS>
458.4148

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.201933458355258

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.962958691399564

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814885808

>  <JCHEM_POLAR_SURFACE_AREA>
151.98

>  <JCHEM_REFRACTIVITY>
110.99790000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.50e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <mass>
458.41

>  <empirical_formula>
C23H22O10

>  <atomic_composition_%w>
C (60.26%) - H (4.84%) - O (34.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
213.95

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
4

>  <logP>
0.90

>  <topological_PSA>
151.98

>  <molecular_polarizability>
44.03

>  <molecular_polarizability_avg>
45.32

>  <rotatable_bonds>
6

>  <SMILES_format>
CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.90
1.00	0.90
2.00	0.90
3.00	0.90
4.00	0.90
5.00	0.90
6.00	0.90
7.00	0.90
8.00	0.86
9.00	0.59
10.00	-0.15
11.00	-0.94
12.00	-1.46
13.00	-2.34
14.00	-3.99

>  <Balaba_index>
1.27

>  <Harary_index>
135.27

>  <hyper_Wiener_index>
17828

>  <Platt_index>
104

>  <Randic_index>
15.74

>  <Szeged_index>
6004

>  <Wiener_index>
3516

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
584.85

>  <Accessible_Surface_Area>
614.31

>  <ASA_positive>
419.21

>  <ASA_negative>
195.10

>  <ASA_hydrophobic>
413.92

>  <ASA_polar>
200.39

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.52
10.00	-0.92
11.00	-1.06
12.00	-1.47
13.00	-2.35
14.00	-3.07

>  <isoelectric_point>
2.89

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.01
8.00	18.10
9.00	18.52
10.00	18.92
11.00	19.05
12.00	19.42
13.00	20.27
14.00	21.01

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
111.00

>  <resonant_structures>
151

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;0;1;1;1;0;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
108.04

>  <maximal_proj_radius>
9.68

>  <minimal_proj_area>
61.12

>  <minimal_proj_radius>
5.78

$$$$
15934091
  Mrv0541 05091615302D          

 37 40  0  0  1  0            999 V2000
   10.0067   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8519    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5711    1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259   -1.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.9778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7228   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1454    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -2.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1421    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 17  5  1  1  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 30  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
 10 27  2  0  0  0  0
 11 32  1  0  0  0  0
 12 32  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  6  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000402

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6.8.16.21-26.31-33H.7.9H2.(H.27.28)/t16-.21-.22+.23-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=FRAUJUKWSKMNJY-RSEYPYQYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.154491729651795

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
518.10604079

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O13

>  <JCHEM_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <ALOGPS_LOGP>
1.34

>  <JCHEM_LOGP>
1.1421581526666666

>  <ALOGPS_LOGS>
-2.94

>  <JCHEM_MASS>
518.4237

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.3567946774893

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.372193438846872

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025442529

>  <JCHEM_POLAR_SURFACE_AREA>
209.51

>  <JCHEM_REFRACTIVITY>
119.3229

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
5.97e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <IUPAC_name>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <mass>
518.42

>  <empirical_formula>
C24H22O13

>  <atomic_composition_%w>
C (55.6%) - H (4.28%) - O (40.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
195.16

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
6

>  <logP>
1.14

>  <topological_PSA>
209.51

>  <molecular_polarizability>
47.18

>  <molecular_polarizability_avg>
49.19

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O

>  <logD>
0.00	1.14
1.00	1.14
2.00	1.12
3.00	0.99
4.00	0.42
5.00	-0.49
6.00	-1.44
7.00	-2.15
8.00	-2.52
9.00	-3.32
10.00	-4.86
11.00	-6.18
12.00	-6.82
13.00	-7.71
14.00	-9.36

>  <Balaba_index>
1.33

>  <Harary_index>
158.73

>  <hyper_Wiener_index>
26273

>  <Platt_index>
116

>  <Randic_index>
17.54

>  <Szeged_index>
7876

>  <Wiener_index>
4816

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
633.31

>  <Accessible_Surface_Area>
662.17

>  <ASA_positive>
401.34

>  <ASA_negative>
260.83

>  <ASA_hydrophobic>
351.71

>  <ASA_polar>
310.46

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.05
8.00	-1.40
9.00	-2.34
10.00	-2.90
11.00	-3.06
12.00	-3.47
13.00	-4.35
14.00	-5.07

>  <isoelectric_point>
0.08

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.04
3.00	24.30
4.00	24.81
5.00	24.98
6.00	25.00
7.00	25.04
8.00	25.35
9.00	26.29
10.00	26.89
11.00	27.05
12.00	27.42
13.00	28.27
14.00	29.01

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.70
4.00	5.19
5.00	5.02
6.00	5.00
7.00	4.96
8.00	4.65
9.00	3.71
10.00	3.11
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
119.32

>  <resonant_structures>
200

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;0;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.85

>  <maximal_proj_radius>
10.43

>  <minimal_proj_area>
70.19

>  <minimal_proj_radius>
6.01

$$$$
107971
  Mrv0541 05091615322D          

 30 33  0  0  1  0            999 V2000
   10.0067    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -0.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228    0.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
  2 16  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
 12  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000403

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7.9.16.18-23.25-27H.8H2/t16-.18-.19+.20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=KYQZWONCHDNPDP-QNDFHXLGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.344377741300434

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
416.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O9

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.71

>  <JCHEM_LOGP>
0.4623696180000001

>  <ALOGPS_LOGS>
-2.80

>  <JCHEM_MASS>
416.3781

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.200366220091057

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.962957785279055

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

>  <JCHEM_POLAR_SURFACE_AREA>
145.91

>  <JCHEM_REFRACTIVITY>
101.84640000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
3-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
416.38

>  <empirical_formula>
C21H20O9

>  <atomic_composition_%w>
C (60.58%) - H (4.84%) - O (34.58%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
206.20

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
0.46

>  <topological_PSA>
145.91

>  <molecular_polarizability>
40.17

>  <molecular_polarizability_avg>
41.34

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.46
1.00	0.46
2.00	0.46
3.00	0.46
4.00	0.46
5.00	0.46
6.00	0.46
7.00	0.46
8.00	0.42
9.00	0.15
10.00	-0.59
11.00	-1.38
12.00	-1.90
13.00	-2.79
14.00	-4.51

>  <Balaba_index>
1.20

>  <Harary_index>
119.50

>  <hyper_Wiener_index>
12481

>  <Platt_index>
96

>  <Randic_index>
14.38

>  <Szeged_index>
4719

>  <Wiener_index>
2657

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
521.69

>  <Accessible_Surface_Area>
558.45

>  <ASA_positive>
367.68

>  <ASA_negative>
190.77

>  <ASA_hydrophobic>
351.62

>  <ASA_polar>
206.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.52
10.00	-0.92
11.00	-1.06
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
3.06

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.01
8.00	18.10
9.00	18.52
10.00	18.92
11.00	19.05
12.00	19.42
13.00	20.29
14.00	21.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.90
9.00	4.48
10.00	4.08
11.00	3.95
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
101.85

>  <resonant_structures>
141

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
117.62

>  <maximal_proj_radius>
9.58

>  <minimal_proj_area>
44.56

>  <minimal_proj_radius>
5.02

$$$$
5281377
  Mrv0541 05091615332D          

 31 34  0  0  1  0            999 V2000
   10.0067    0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -1.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -0.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.3222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -0.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228    0.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.4972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  6  0  0  0
  2 17  1  0  0  0  0
 11  3  1  6  0  0  0
 12  4  1  1  0  0  0
 13  5  1  1  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000404

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6.8.15.18-24.26-28H.7H2/t15-.18-.19+.20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=ZCOLJUOHXJRHDI-CMWLGVBASA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.21761379707833

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
432.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O10

>  <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.68

>  <JCHEM_LOGP>
0.8088042963333333

>  <ALOGPS_LOGS>
-2.63

>  <JCHEM_MASS>
432.3775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.089146361525199

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.356790791585675

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

>  <JCHEM_POLAR_SURFACE_AREA>
166.14

>  <JCHEM_REFRACTIVITY>
103.82730000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.01e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
genistin

>  <IUPAC_name>
5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
432.38

>  <empirical_formula>
C21H20O10

>  <atomic_composition_%w>
C (58.33%) - H (4.66%) - O (37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
212.32

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
0.81

>  <topological_PSA>
166.14

>  <molecular_polarizability>
40.84

>  <molecular_polarizability_avg>
42.22

>  <rotatable_bonds>
4

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.81
1.00	0.81
2.00	0.81
3.00	0.81
4.00	0.81
5.00	0.81
6.00	0.81
7.00	0.79
8.00	0.64
9.00	-0.13
10.00	-1.67
11.00	-2.98
12.00	-3.63
13.00	-4.53
14.00	-6.25

>  <Balaba_index>
1.20

>  <Harary_index>
126.56

>  <hyper_Wiener_index>
13104

>  <Platt_index>
100

>  <Randic_index>
14.79

>  <Szeged_index>
5002

>  <Wiener_index>
2824

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
531.71

>  <Accessible_Surface_Area>
564.51

>  <ASA_positive>
369.15

>  <ASA_negative>
195.36

>  <ASA_hydrophobic>
324.44

>  <ASA_polar>
240.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.40
9.00	-1.34
10.00	-1.90
11.00	-2.06
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
2.71

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.04
8.00	20.35
9.00	21.29
10.00	21.89
11.00	22.05
12.00	22.42
13.00	23.29
14.00	24.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.96
8.00	5.65
9.00	4.71
10.00	4.11
11.00	3.95
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
103.83

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.13

>  <maximal_proj_radius>
9.58

>  <minimal_proj_area>
46.76

>  <minimal_proj_radius>
5.02

$$$$
5315831
  Mrv0541 05091615342D          

 34 37  0  0  1  0            999 V2000
   10.0066    0.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4419   -1.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162   -2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840   -1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7258   -0.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0129   -1.2289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7227    0.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2969   -0.8191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2937    0.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4356    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1420    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  6  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 15  5  1  1  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  6  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000405

>  <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O11/c1-10(24)31-9-17-20(28)21(29)22(30)23(34-17)33-13-6-15(26)18-16(7-13)32-8-14(19(18)27)11-2-4-12(25)5-3-11/h2-8.17.20-23.25-26.28-30H.9H2.1H3/t17-.20-.21+.22-.23-/m1/s1

>  <INCHI_KEY>
InChIKey=DXWGBJJLEDQBKS-LDBVRRDLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.20008659846546

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
474.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O11

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
1.25

>  <JCHEM_LOGP>
1.2499297066666664

>  <ALOGPS_LOGS>
-3.00

>  <JCHEM_MASS>
474.4142

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.089147347142614

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.356791011081024

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102814951009

>  <JCHEM_POLAR_SURFACE_AREA>
172.21

>  <JCHEM_REFRACTIVITY>
112.9788

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.79e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <mass>
474.41

>  <empirical_formula>
C23H22O11

>  <atomic_composition_%w>
C (58.23%) - H (4.67%) - O (37.1%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
215.30

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
1.25

>  <topological_PSA>
172.21

>  <molecular_polarizability>
44.69

>  <molecular_polarizability_avg>
46.18

>  <rotatable_bonds>
6

>  <SMILES_format>
CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	1.25
1.00	1.25
2.00	1.25
3.00	1.25
4.00	1.25
5.00	1.25
6.00	1.25
7.00	1.23
8.00	1.08
9.00	0.31
10.00	-1.23
11.00	-2.54
12.00	-3.18
13.00	-4.08
14.00	-5.73

>  <Balaba_index>
1.28

>  <Harary_index>
142.62

>  <hyper_Wiener_index>
18638

>  <Platt_index>
108

>  <Randic_index>
16.15

>  <Szeged_index>
6334

>  <Wiener_index>
3715

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
594.53

>  <Accessible_Surface_Area>
621.46

>  <ASA_positive>
409.23

>  <ASA_negative>
212.23

>  <ASA_hydrophobic>
387.63

>  <ASA_polar>
233.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.40
9.00	-1.34
10.00	-1.90
11.00	-2.06
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
2.53

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.04
8.00	20.35
9.00	21.29
10.00	21.89
11.00	22.05
12.00	22.42
13.00	23.27
14.00	24.01

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.96
8.00	4.65
9.00	3.71
10.00	3.11
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
112.98

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;0;1;1;0;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.61

>  <maximal_proj_radius>
9.66

>  <minimal_proj_area>
63.39

>  <minimal_proj_radius>
5.92

$$$$
PE000406
  Mrv0541 05091615352D          

 35 38  0  0  0  0            999 V2000
    1.4758   -6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -7.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -8.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -9.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626   -8.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -9.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4771   -9.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -8.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -9.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468   -4.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6677   -4.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6677   -5.7068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0468   -6.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -6.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -4.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -3.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -3.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  8 17  2  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 22 31  1  1  0  0  0
 31 34  1  0  0  0  0
  2 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000406

>  <SMILES>
COC1=CC2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9.19.21-24.26.28-30H.10H2.1-2H3/t19-.21-.22+.23-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=DUBPGEJGGVZKDD-PFKOEMKTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.49546787877854

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
488.13186161

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H24O11

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <ALOGPS_LOGP>
1.41

>  <JCHEM_LOGP>
0.7458237626666666

>  <ALOGPS_LOGS>
-3.17

>  <JCHEM_MASS>
488.4408

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.201805969901248

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.962557619842922

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649102835136934

>  <JCHEM_POLAR_SURFACE_AREA>
161.21

>  <JCHEM_REFRACTIVITY>
117.46109999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <IUPAC_name>
[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

>  <mass>
488.44

>  <empirical_formula>
C24H24O11

>  <atomic_composition_%w>
C (59.02%) - H (4.95%) - O (36.03%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
207.20

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
4

>  <logP>
0.75

>  <topological_PSA>
161.21

>  <molecular_polarizability>
46.58

>  <molecular_polarizability_avg>
48.74

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	0.75
1.00	0.75
2.00	0.75
3.00	0.75
4.00	0.75
5.00	0.75
6.00	0.75
7.00	0.74
8.00	0.70
9.00	0.43
10.00	-0.30
11.00	-1.09
12.00	-1.62
13.00	-2.49
14.00	-4.14

>  <Balaba_index>
1.27

>  <Harary_index>
149.20

>  <hyper_Wiener_index>
19606

>  <Platt_index>
110

>  <Randic_index>
16.69

>  <Szeged_index>
6686

>  <Wiener_index>
3942

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
631.96

>  <Accessible_Surface_Area>
689.22

>  <ASA_positive>
481.02

>  <ASA_negative>
208.19

>  <ASA_hydrophobic>
477.17

>  <ASA_polar>
212.04

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.52
10.00	-0.92
11.00	-1.06
12.00	-1.47
13.00	-2.35
14.00	-3.07

>  <isoelectric_point>
2.89

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.01
8.00	20.10
9.00	20.52
10.00	20.92
11.00	21.05
12.00	21.42
13.00	22.27
14.00	23.01

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
117.46

>  <resonant_structures>
200

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
122.19

>  <maximal_proj_radius>
9.79

>  <minimal_proj_area>
67.60

>  <minimal_proj_radius>
6.06

$$$$
9913968
  Mrv0541 05091615362D          

 36 39  0  0  1  0            999 V2000
   10.0066   -0.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0162   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8613    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8518    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5711    1.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259   -1.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0130   -1.9778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7227   -0.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.5680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2938   -0.7430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4356   -0.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -2.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1421    1.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
 13  2  1  1  0  0  0
 17  3  1  6  0  0  0
  3 19  1  0  0  0  0
 14  4  1  6  0  0  0
 16  5  1  1  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  2  0  0  0  0
  9 27  2  0  0  0  0
 10 31  1  0  0  0  0
 11 31  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  6  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000407

>  <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7.9.17.21-25.30-32H.8.10H2.(H.26.27)/t17-.21-.22+.23-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=MTXMHWSVSZKYBT-ASDZUOGYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.321718267097154

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
502.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O12

>  <JCHEM_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <ALOGPS_LOGP>
0.80

>  <JCHEM_LOGP>
0.7957234743333335

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
502.4243

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.962959824287042

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.379606202798238

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025377329

>  <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

>  <JCHEM_REFRACTIVITY>
117.34200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
3.62e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <IUPAC_name>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <mass>
502.42

>  <empirical_formula>
C24H22O12

>  <atomic_composition_%w>
C (57.37%) - H (4.41%) - O (38.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
189.78

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
5

>  <logP>
0.80

>  <topological_PSA>
189.28

>  <molecular_polarizability>
46.51

>  <molecular_polarizability_avg>
48.32

>  <rotatable_bonds>
8

>  <SMILES_format>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)[C@@H]1O

>  <logD>
0.00	0.80
1.00	0.79
2.00	0.78
3.00	0.64
4.00	0.08
5.00	-0.83
6.00	-1.78
7.00	-2.48
8.00	-2.74
9.00	-3.05
10.00	-3.78
11.00	-4.57
12.00	-5.10
13.00	-5.97
14.00	-7.62

>  <Balaba_index>
1.15

>  <Harary_index>
151.14

>  <hyper_Wiener_index>
25203

>  <Platt_index>
112

>  <Randic_index>
17.13

>  <Szeged_index>
7493

>  <Wiener_index>
4579

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
623.10

>  <Accessible_Surface_Area>
654.72

>  <ASA_positive>
410.24

>  <ASA_negative>
244.49

>  <ASA_hydrophobic>
377.54

>  <ASA_polar>
277.18

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.29
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
0.08

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.04
3.00	22.29
4.00	22.81
5.00	22.98
6.00	23.00
7.00	23.01
8.00	23.10
9.00	23.52
10.00	23.92
11.00	24.05
12.00	24.42
13.00	25.27
14.00	26.01

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.71
4.00	4.19
5.00	4.02
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
117.34

>  <resonant_structures>
200

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
17

>  <chain_bonds>
16

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;0;2;2;1;0;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.78

>  <maximal_proj_radius>
10.41

>  <minimal_proj_area>
66.81

>  <minimal_proj_radius>
6.44

$$$$
23724657
  Mrv0541 05091615372D          

 38 41  0  0  1  0            999 V2000
    4.2365   -0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -4.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   -4.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.7325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -2.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -4.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -4.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 17  5  1  6  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 21  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 30  1  0  0  0  0
  9 24  2  0  0  0  0
 10 27  2  0  0  0  0
 11 33  1  0  0  0  0
 12 33  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000408

>  <SMILES>
COC1=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7.9.18.22-26.31-33H.8.10H2.1H3.(H.27.28)/t18-.22-.23+.24-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=OWMHCYFEIJPHFB-GOZZSVHWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
51.23213656462735

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
532.121690854

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O13

>  <JCHEM_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <ALOGPS_LOGP>
0.84

>  <JCHEM_LOGP>
0.6380522086666672

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
532.4503

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.962558679610817

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3502286628137243

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.649103045628454

>  <JCHEM_POLAR_SURFACE_AREA>
198.51

>  <JCHEM_REFRACTIVITY>
123.8052

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.14e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <IUPAC_name>
3-oxo-3-{[(2R.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}propanoic acid

>  <mass>
532.45

>  <empirical_formula>
C25H24O13

>  <atomic_composition_%w>
C (56.39%) - H (4.54%) - O (39.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
200.63

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
5

>  <logP>
0.64

>  <topological_PSA>
198.51

>  <molecular_polarizability>
49.07

>  <molecular_polarizability_avg>
51.32

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=C(O[C@@H]2O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	0.64
1.00	0.64
2.00	0.62
3.00	0.48
4.00	-0.10
5.00	-1.02
6.00	-1.96
7.00	-2.65
8.00	-2.90
9.00	-3.21
10.00	-3.94
11.00	-4.73
12.00	-5.25
13.00	-6.13
14.00	-7.78

>  <Balaba_index>
1.33

>  <Harary_index>
165.56

>  <hyper_Wiener_index>
27463

>  <Platt_index>
118

>  <Randic_index>
18.08

>  <Szeged_index>
8272

>  <Wiener_index>
5078

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
671.69

>  <Accessible_Surface_Area>
707.12

>  <ASA_positive>
456.82

>  <ASA_negative>
250.30

>  <ASA_hydrophobic>
425.60

>  <ASA_polar>
281.52

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.31
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.47
13.00	-3.35
14.00	-4.07

>  <isoelectric_point>
0.07

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.04
3.00	24.31
4.00	24.82
5.00	24.98
6.00	25.00
7.00	25.01
8.00	25.10
9.00	25.52
10.00	25.92
11.00	26.05
12.00	26.42
13.00	27.27
14.00	28.01

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.69
4.00	4.18
5.00	4.02
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.58
13.00	1.73
14.00	0.99

>  <refractivity>
123.81

>  <resonant_structures>
200

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
62

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;2;0;2;1;1;0;1;1;1;0;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
124.80

>  <maximal_proj_radius>
10.37

>  <minimal_proj_area>
72.60

>  <minimal_proj_radius>
6.02

$$$$
PE000411
  Mrv0541 05091615392D          

 38 42  0  0  0  0            999 V2000
    1.4292    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6192    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2067    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    2.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 24 33  1  6  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000411

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2.8.12.14-15.20-27H.3H2/t8-.12-.14+.15-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=DOPSJTNYZLQUNU-XQKIPRNGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.03062209566836

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
464.059090598

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H16O13

>  <JCHEM_IUPAC>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
0.047854324666666614

>  <ALOGPS_LOGS>
-1.99

>  <JCHEM_MASS>
464.3332

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.580712787988181

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.829438486013739

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549502286

>  <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996

>  <JCHEM_REFRACTIVITY>
102.75199999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.74e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <IUPAC_name>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <mass>
464.33

>  <empirical_formula>
C20H16O13

>  <atomic_composition_%w>
C (51.73%) - H (3.47%) - O (44.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
215.19

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.05

>  <topological_PSA>
212.67

>  <molecular_polarizability>
41.31

>  <molecular_polarizability_avg>
42.03

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.05
1.00	0.05
2.00	0.05
3.00	0.05
4.00	0.04
5.00	-0.01
6.00	-0.34
7.00	-1.10
8.00	-1.79
9.00	-2.11
10.00	-2.59
11.00	-3.44
12.00	-4.41
13.00	-6.06
14.00	-8.52

>  <Balaba_index>
1.35

>  <Harary_index>
147.74

>  <hyper_Wiener_index>
12093

>  <Platt_index>
146

>  <Randic_index>
17.35

>  <Szeged_index>
6160

>  <Wiener_index>
2922

>  <Wiener_polarity>
71

>  <vdwaals_surface_area>
523.19

>  <Accessible_Surface_Area>
496.57

>  <ASA_positive>
303.48

>  <ASA_negative>
193.09

>  <ASA_hydrophobic>
190.30

>  <ASA_polar>
306.27

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.13
6.00	-0.60
7.00	-0.94
8.00	-1.02
9.00	-1.22
10.00	-1.77
11.00	-2.18
12.00	-3.10
13.00	-4.33
14.00	-5.28

>  <isoelectric_point>
1.54

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.01
5.00	22.13
6.00	22.60
7.00	22.94
8.00	23.02
9.00	23.21
10.00	23.74
11.00	24.10
12.00	24.89
13.00	26.19
14.00	27.18

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	6.99
5.00	6.87
6.00	6.40
7.00	6.06
8.00	5.98
9.00	5.79
10.00	5.26
11.00	4.90
12.00	4.11
13.00	2.81
14.00	1.82

>  <refractivity>
102.75

>  <resonant_structures>
200

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
19

>  <chain_bonds>
12

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
49

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
11

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;2;1;0;1;2;1;0;0;1;1;0;1;2;3;3;2;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.00

>  <maximal_proj_radius>
8.48

>  <minimal_proj_area>
50.41

>  <minimal_proj_radius>
5.31

$$$$
72
  Mrv0541 05091615392D          

 11 11  0  0  0  0            999 V2000
    2.0930   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000412

>  <SMILES>
OC(=O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.853236769881828

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
3.4-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.32

>  <JCHEM_LOGP>
1.0236980806666667

>  <ALOGPS_LOGS>
-1.10

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.401748678864411

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.160229176821464

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.341303650784174

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.24e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4-dihydroxybenzoic acid

>  <IUPAC_name>
3.4-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
25.43

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.02

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.85

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.02
1.00	1.02
2.00	1.02
3.00	0.99
4.00	0.80
5.00	0.13
6.00	-0.81
7.00	-1.74
8.00	-2.35
9.00	-2.63
10.00	-3.19
11.00	-4.01
12.00	-4.57
13.00	-5.00
14.00	-5.78

>  <Balaba_index>
2.18

>  <Harary_index>
26.50

>  <hyper_Wiener_index>
337

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
240

>  <Wiener_index>
152

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
195.26

>  <Accessible_Surface_Area>
295.51

>  <ASA_positive>
175.96

>  <ASA_negative>
119.55

>  <ASA_hydrophobic>
126.85

>  <ASA_polar>
168.66

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.41
5.00	-0.87
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.28
10.00	-1.80
11.00	-2.00
12.00	-2.20
13.00	-2.71
14.00	-2.96

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.06
4.00	8.41
5.00	8.87
6.00	8.99
7.00	9.00
8.00	9.04
9.00	9.28
10.00	9.80
11.00	9.99
12.00	10.12
13.00	10.59
14.00	10.94

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.94
4.00	2.59
5.00	2.13
6.00	2.01
7.00	2.00
8.00	1.96
9.00	1.72
10.00	1.20
11.00	1.01
12.00	0.88
13.00	0.41
14.00	0.06

>  <refractivity>
37.28

>  <resonant_structures>
5

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.18

>  <maximal_proj_radius>
5.07

>  <minimal_proj_area>
23.72

>  <minimal_proj_radius>
3.56

$$$$
370
  Mrv0541 05091615402D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000413

>  <SMILES>
OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2.8-10H.(H.11.12)

>  <INCHI_KEY>
InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.757225053940289

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
170.021523302

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O5

>  <JCHEM_IUPAC>
3.4.5-trihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.17

>  <JCHEM_LOGP>
0.720132759

>  <ALOGPS_LOGS>
-1.54

>  <JCHEM_MASS>
170.1195

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.044962714429534

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9415641190048674

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.048647901640675

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
39.256899999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
4.94e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
gallic acid

>  <IUPAC_name>
3.4.5-trihydroxybenzoic acid

>  <mass>
170.12

>  <empirical_formula>
C7H6O5

>  <atomic_composition_%w>
C (49.42%) - H (3.55%) - O (47.02%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
31.21

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
0.72

>  <topological_PSA>
97.99

>  <molecular_polarizability>
14.65

>  <molecular_polarizability_avg>
14.76

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	0.72
1.00	0.72
2.00	0.72
3.00	0.67
4.00	0.39
5.00	-0.37
6.00	-1.33
7.00	-2.22
8.00	-2.73
9.00	-3.07
10.00	-3.80
11.00	-4.76
12.00	-5.72
13.00	-6.57
14.00	-7.02

>  <Balaba_index>
2.53

>  <Harary_index>
30.65

>  <hyper_Wiener_index>
422

>  <Platt_index>
34

>  <Randic_index>
5.52

>  <Szeged_index>
294

>  <Wiener_index>
188

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
206.12

>  <Accessible_Surface_Area>
301.07

>  <ASA_positive>
176.61

>  <ASA_negative>
124.46

>  <ASA_hydrophobic>
96.08

>  <ASA_polar>
205.00

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.53
5.00	-0.92
6.00	-0.99
7.00	-1.01
8.00	-1.08
9.00	-1.47
10.00	-1.91
11.00	-2.06
12.00	-2.45
13.00	-3.23
14.00	-3.84

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.10
4.00	10.53
5.00	10.92
6.00	10.99
7.00	11.01
8.00	11.08
9.00	11.48
10.00	11.96
11.00	12.40
12.00	12.87
13.00	13.00
14.00	13.14

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	3.99
3.00	3.90
4.00	3.47
5.00	3.08
6.00	3.01
7.00	2.99
8.00	2.92
9.00	2.52
10.00	2.04
11.00	1.60
12.00	1.13
13.00	1.00
14.00	0.86

>  <refractivity>
39.26

>  <resonant_structures>
5

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
18

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.51

>  <maximal_proj_radius>
5.06

>  <minimal_proj_area>
24.54

>  <minimal_proj_radius>
3.93

$$$$
8468
  Mrv0541 05091615412D          

 12 12  0  0  0  0            999 V2000
    2.3644   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000414

>  <SMILES>
COC1=C(O)C=CC(=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4.9H.1H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=WKOLLVMJNQIZCI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.871657730676251

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
168.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O4

>  <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzoic acid

>  <ALOGPS_LOGP>
1.70

>  <JCHEM_LOGP>
1.1695921366666666

>  <ALOGPS_LOGS>
-1.47

>  <JCHEM_MASS>
168.1467

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
10.135539077333167

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.155416072405769

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.901377890748089

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
41.758300000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.70e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
vanillic acid

>  <IUPAC_name>
4-hydroxy-3-methoxybenzoic acid

>  <mass>
168.15

>  <empirical_formula>
C8H8O4

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
33.16

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.17

>  <topological_PSA>
66.76

>  <molecular_polarizability>
15.85

>  <molecular_polarizability_avg>
15.87

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(=CC=C1O)C(O)=O

>  <logD>
0.00	1.17
1.00	1.17
2.00	1.17
3.00	1.14
4.00	0.94
5.00	0.27
6.00	-0.67
7.00	-1.59
8.00	-2.19
9.00	-2.37
10.00	-2.59
11.00	-3.26
12.00	-4.04
13.00	-4.41
14.00	-4.47

>  <Balaba_index>
2.44

>  <Harary_index>
30.15

>  <hyper_Wiener_index>
455

>  <Platt_index>
32

>  <Randic_index>
5.65

>  <Szeged_index>
299

>  <Wiener_index>
195

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
232.27

>  <Accessible_Surface_Area>
348.67

>  <ASA_positive>
237.68

>  <ASA_negative>
111.00

>  <ASA_hydrophobic>
208.60

>  <ASA_polar>
140.07

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.07
4.00	-0.41
5.00	-0.87
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.07
10.00	-1.42
11.00	-1.88
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.07
4.00	8.41
5.00	8.87
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.07
10.00	9.42
11.00	9.88
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.93
4.00	1.59
5.00	1.13
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.93
10.00	0.58
11.00	0.12
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
41.76

>  <resonant_structures>
5

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.53

>  <maximal_proj_radius>
5.40

>  <minimal_proj_area>
26.34

>  <minimal_proj_radius>
3.94

$$$$
3469
  Mrv0541 05091615422D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000416

>  <SMILES>
OC(=O)C1=C(O)C=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.73879115239541

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
2.5-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.23

>  <JCHEM_LOGP>
1.6736980806666664

>  <ALOGPS_LOGS>
-1.10

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
10.024335409652737

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.528177670281407

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.934430569892133

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.23e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.5-dihydroxybenzoic acid

>  <IUPAC_name>
2.5-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
9.18

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.67

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.74

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=C(O)C=CC(O)=C1

>  <logD>
0.00	1.67
1.00	1.66
2.00	1.56
3.00	1.08
4.00	0.19
5.00	-0.76
6.00	-1.53
7.00	-1.81
8.00	-1.85
9.00	-1.89
10.00	-2.14
11.00	-2.85
12.00	-3.64
13.00	-4.00
14.00	-4.08

>  <Balaba_index>
2.25

>  <Harary_index>
26.67

>  <hyper_Wiener_index>
315

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
232

>  <Wiener_index>
148

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
192.35

>  <Accessible_Surface_Area>
290.66

>  <ASA_positive>
196.59

>  <ASA_negative>
94.06

>  <ASA_hydrophobic>
129.54

>  <ASA_polar>
161.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.03
2.00	-0.23
3.00	-0.75
4.00	-0.97
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.09
10.00	-1.49
11.00	-1.90
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.03
2.00	8.23
3.00	8.75
4.00	8.97
5.00	9.00
6.00	9.00
7.00	9.00
8.00	9.01
9.00	9.09
10.00	9.49
11.00	9.90
12.00	9.99
13.00	10.00
14.00	10.03

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	2.97
2.00	2.77
3.00	2.25
4.00	2.03
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.91
10.00	1.51
11.00	1.10
12.00	1.01
13.00	1.00
14.00	0.97

>  <refractivity>
37.28

>  <resonant_structures>
5

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
51.29

>  <maximal_proj_radius>
4.72

>  <minimal_proj_area>
22.74

>  <minimal_proj_radius>
4.04

$$$$
5281855
  Mrv0541 05091615432D          

 22 25  0  0  0  0            999 V2000
    2.3646   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    2.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -2.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    2.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9916   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.8338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999    1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646    0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    2.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000417

>  <SMILES>
OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2.15-18H

>  <INCHI_KEY>
InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.33845989457271

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
302.006267168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H6O8

>  <JCHEM_IUPAC>
6.7.13.14-tetrahydroxy-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4.6.8(16).11.13-hexaene-3.10-dione

>  <ALOGPS_LOGP>
1.59

>  <JCHEM_LOGP>
2.315922418

>  <ALOGPS_LOGS>
-2.57

>  <JCHEM_MASS>
302.1926

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.223512033465745

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
70.60760000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
8.23e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6.7.13.14-tetrahydroxy-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4.6.8(16).11.13-hexaene-3.10-dione

>  <IUPAC_name>
6.7.13.14-tetrahydroxy-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(15).4.6.8(16).11.13-hexaene-3.10-dione

>  <mass>
302.19

>  <empirical_formula>
C14H6O8

>  <atomic_composition_%w>
C (55.64%) - H (2%) - O (42.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
117.90

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.32

>  <topological_PSA>
133.52

>  <molecular_polarizability>
27.52

>  <molecular_polarizability_avg>
26.34

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2

>  <logD>
0.00	2.32
1.00	2.32
2.00	2.32
3.00	2.31
4.00	2.30
5.00	2.20
6.00	1.58
7.00	0.10
8.00	-1.28
9.00	-1.79
10.00	-1.87
11.00	-1.94
12.00	-2.38
13.00	-3.72
14.00	-5.20

>  <Balaba_index>
1.75

>  <Harary_index>
85.16

>  <hyper_Wiener_index>
2346

>  <Platt_index>
80

>  <Randic_index>
10.40

>  <Szeged_index>
2131

>  <Wiener_index>
851

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
319.91

>  <Accessible_Surface_Area>
379.89

>  <ASA_positive>
208.91

>  <ASA_negative>
170.98

>  <ASA_hydrophobic>
126.21

>  <ASA_polar>
253.68

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.04
5.00	-0.33
6.00	-1.29
7.00	-1.89
8.00	-1.99
9.00	-2.00
10.00	-2.03
11.00	-2.28
12.00	-3.20
13.00	-3.87
14.00	-3.99

>  <isoelectric_point>
0.50

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.03
5.00	12.25
6.00	13.13
7.00	13.85
8.00	13.98
9.00	14.00
10.00	14.02
11.00	14.15
12.00	14.90
13.00	15.78
14.00	15.98

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	3.97
5.00	3.75
6.00	2.87
7.00	2.15
8.00	2.02
9.00	2.00
10.00	1.98
11.00	1.85
12.00	1.11
13.00	0.22
14.00	0.02

>  <refractivity>
70.61

>  <resonant_structures>
116

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
19

>  <chain_bonds>
6

>  <number_of_ring_bonds>
19

>  <number_of_atoms>
28

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
6

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;3;3;2;2;2;2;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
84.13

>  <maximal_proj_radius>
6.39

>  <minimal_proj_area>
29.36

>  <minimal_proj_radius>
5.03

$$$$
135
  Mrv0541 05091615442D          

 10 10  0  0  0  0            999 V2000
    2.3645   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000418

>  <SMILES>
OC(=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4.8H.(H.9.10)

>  <INCHI_KEY>
InChIKey=FJKROLUGYXJWQN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.941291557265863

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O3

>  <JCHEM_IUPAC>
4-hydroxybenzoic acid

>  <ALOGPS_LOGP>
1.58

>  <JCHEM_LOGP>
1.3272634023333332

>  <ALOGPS_LOGS>
-1.06

>  <JCHEM_MASS>
138.1207

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.67428543984855

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.379964053135935

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.063011046171021

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
35.2951

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.19e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzoic acid

>  <IUPAC_name>
4-hydroxybenzoic acid

>  <mass>
138.12

>  <empirical_formula>
C7H6O3

>  <atomic_composition_%w>
C (60.87%) - H (4.38%) - O (34.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
20.28

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.33

>  <topological_PSA>
57.53

>  <molecular_polarizability>
13.30

>  <molecular_polarizability_avg>
12.94

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC=C(O)C=C1

>  <logD>
0.00	1.33
1.00	1.33
2.00	1.33
3.00	1.31
4.00	1.18
5.00	0.61
6.00	-0.30
7.00	-1.24
8.00	-1.95
9.00	-2.25
10.00	-2.69
11.00	-3.49
12.00	-4.14
13.00	-4.34
14.00	-4.37

>  <Balaba_index>
2.26

>  <Harary_index>
22.60

>  <hyper_Wiener_index>
262

>  <Platt_index>
26

>  <Randic_index>
4.70

>  <Szeged_index>
192

>  <Wiener_index>
120

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
184.39

>  <Accessible_Surface_Area>
291.02

>  <ASA_positive>
174.96

>  <ASA_negative>
116.06

>  <ASA_hydrophobic>
158.54

>  <ASA_polar>
132.48

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.04
4.00	-0.29
5.00	-0.81
6.00	-0.98
7.00	-1.00
8.00	-1.02
9.00	-1.17
10.00	-1.68
11.00	-1.95
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.04
4.00	6.29
5.00	6.81
6.00	6.98
7.00	7.00
8.00	7.02
9.00	7.17
10.00	7.68
11.00	7.95
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	1.96
4.00	1.71
5.00	1.19
6.00	1.02
7.00	1.00
8.00	0.98
9.00	0.83
10.00	0.32
11.00	0.05
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
35.30

>  <resonant_structures>
4

>  <number_of_bonds>
16

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
16

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
48.06

>  <maximal_proj_radius>
5.05

>  <minimal_proj_area>
20.19

>  <minimal_proj_radius>
3.49

$$$$
7121
  Mrv0541 05091615452D          

 13 13  0  0  0  0            999 V2000
    2.3643   -1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -2.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000419

>  <SMILES>
COC1=C(OC)C=C(C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H.1-2H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=DAUAQNGYDSHRET-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.90765179364617

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
3.4-dimethoxybenzoic acid

>  <ALOGPS_LOGP>
1.52

>  <JCHEM_LOGP>
1.315486192666666

>  <ALOGPS_LOGS>
-2.04

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.142664045876819

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.607325586072669

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
46.2406

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.64e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
veratric acid

>  <IUPAC_name>
3.4-dimethoxybenzoic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
43.75

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.32

>  <topological_PSA>
55.76

>  <molecular_polarizability>
17.74

>  <molecular_polarizability_avg>
17.91

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C(O)=O

>  <logD>
0.00	1.32
1.00	1.32
2.00	1.31
3.00	1.29
4.00	1.08
5.00	0.40
6.00	-0.54
7.00	-1.46
8.00	-2.05
9.00	-2.19
10.00	-2.21
11.00	-2.21
12.00	-2.21
13.00	-2.21
14.00	-2.21

>  <Balaba_index>
2.28

>  <Harary_index>
33.92

>  <hyper_Wiener_index>
608

>  <Platt_index>
34

>  <Randic_index>
6.19

>  <Szeged_index>
370

>  <Wiener_index>
246

>  <Wiener_polarity>
18

>  <vdwaals_surface_area>
269.27

>  <Accessible_Surface_Area>
400.63

>  <ASA_positive>
295.53

>  <ASA_negative>
105.10

>  <ASA_hydrophobic>
284.26

>  <ASA_polar>
116.37

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.07
4.00	-0.42
5.00	-0.88
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.07
4.00	8.42
5.00	8.88
6.00	8.99
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.93
4.00	0.58
5.00	0.12
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
46.24

>  <resonant_structures>
5

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
60.57

>  <maximal_proj_radius>
5.69

>  <minimal_proj_area>
31.96

>  <minimal_proj_radius>
4.20

$$$$
10742
  Mrv0541 05091615462D          

 14 14  0  0  0  0            999 V2000
    5.2223    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000420

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4.10H.1-2H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=JMSVCTWVEWCHDZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.770693996069898

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
198.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O5

>  <JCHEM_IUPAC>
4-hydroxy-3.5-dimethoxybenzoic acid

>  <ALOGPS_LOGP>
1.55

>  <JCHEM_LOGP>
1.0119208709999998

>  <ALOGPS_LOGS>
-1.73

>  <JCHEM_MASS>
198.1727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.550188846644089

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.931934806367758

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.61219102745602

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
48.2215

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.71e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
syringic acid

>  <IUPAC_name>
4-hydroxy-3.5-dimethoxybenzoic acid

>  <mass>
198.17

>  <empirical_formula>
C9H10O5

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
43.97

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.01

>  <topological_PSA>
75.99

>  <molecular_polarizability>
18.41

>  <molecular_polarizability_avg>
18.77

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C(O)=O

>  <logD>
0.00	1.01
1.00	1.01
2.00	1.01
3.00	0.96
4.00	0.68
5.00	-0.09
6.00	-1.05
7.00	-1.93
8.00	-2.42
9.00	-2.61
10.00	-3.09
11.00	-3.89
12.00	-4.44
13.00	-4.58
14.00	-4.60

>  <Balaba_index>
2.63

>  <Harary_index>
38.52

>  <hyper_Wiener_index>
709

>  <Platt_index>
38

>  <Randic_index>
6.60

>  <Szeged_index>
434

>  <Wiener_index>
290

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
279.85

>  <Accessible_Surface_Area>
408.12

>  <ASA_positive>
298.67

>  <ASA_negative>
109.45

>  <ASA_hydrophobic>
259.35

>  <ASA_polar>
148.77

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.54
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.22
10.00	-1.74
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.10
4.00	10.54
5.00	10.92
6.00	10.99
7.00	11.00
8.00	11.03
9.00	11.22
10.00	11.74
11.00	11.97
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.90
4.00	1.46
5.00	1.08
6.00	1.01
7.00	1.00
8.00	0.97
9.00	0.78
10.00	0.26
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
48.22

>  <resonant_structures>
5

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
64.75

>  <maximal_proj_radius>
5.37

>  <minimal_proj_area>
34.82

>  <minimal_proj_radius>
4.82

$$$$
460894
  Mrv0541 05091615472D          

 24 25  0  0  1  0            999 V2000
    5.6655   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5069    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
 11  2  1  6  0  0  0
 14  3  1  6  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000421

>  <SMILES>
OC1C[C@@](O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23.13(21)22)3-8(17)11(9)19/h1-2.8-9.11.15-19.23H.3-4H2.(H.21.22)/t8?.9?.11-.14+/m0/s1

>  <INCHI_KEY>
InChIKey=LDPLFHGGZNSKDS-HDOXWXFPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.78980235592957

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
344.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H16O10

>  <JCHEM_IUPAC>
(1R.4S)-1.3.4-trihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
-0.40

>  <JCHEM_LOGP>
-1.1106859490000003

>  <ALOGPS_LOGS>
-1.43

>  <JCHEM_MASS>
344.2708

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.105111983412973

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7240170878840297

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2318241737836315

>  <JCHEM_POLAR_SURFACE_AREA>
184.97999999999996

>  <JCHEM_REFRACTIVITY>
75.4699

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.28e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.4S)-1.3.4-trihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.4S)-1.3.4-trihydroxy-5-(3.4.5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

>  <mass>
344.27

>  <empirical_formula>
C14H16O10

>  <atomic_composition_%w>
C (48.84%) - H (4.68%) - O (46.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.11

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
7

>  <logP>
-1.11

>  <topological_PSA>
184.98

>  <molecular_polarizability>
29.68

>  <molecular_polarizability_avg>
30.72

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1C[C@@](O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1O)C(O)=O

>  <logD>
0.00	-1.11
1.00	-1.12
2.00	-1.19
3.00	-1.57
4.00	-2.41
5.00	-3.37
6.00	-4.20
7.00	-4.60
8.00	-4.88
9.00	-5.56
10.00	-6.35
11.00	-6.85
12.00	-7.54
13.00	-8.69
14.00	-10.59

>  <Balaba_index>
1.94

>  <Harary_index>
86.94

>  <hyper_Wiener_index>
4828

>  <Platt_index>
76

>  <Randic_index>
11.05

>  <Szeged_index>
1972

>  <Wiener_index>
1332

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
430.07

>  <Accessible_Surface_Area>
433.50

>  <ASA_positive>
280.79

>  <ASA_negative>
152.71

>  <ASA_hydrophobic>
159.36

>  <ASA_polar>
274.14

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.65
4.00	-0.95
5.00	-1.00
6.00	-1.01
7.00	-1.07
8.00	-1.44
9.00	-1.89
10.00	-2.01
11.00	-2.17
12.00	-2.90
13.00	-4.25
14.00	-5.55

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.02
2.00	18.16
3.00	18.65
4.00	18.95
5.00	19.00
6.00	19.01
7.00	19.07
8.00	19.44
9.00	19.89
10.00	20.04
11.00	20.35
12.00	20.94
13.00	21.71
14.00	23.24

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.98
2.00	6.84
3.00	6.35
4.00	6.05
5.00	6.00
6.00	5.99
7.00	5.93
8.00	5.56
9.00	5.11
10.00	4.96
11.00	4.65
12.00	4.06
13.00	3.29
14.00	1.76

>  <refractivity>
75.47

>  <resonant_structures>
15

>  <number_of_bonds>
41

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
40

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
79.62

>  <maximal_proj_radius>
6.81

>  <minimal_proj_area>
52.05

>  <minimal_proj_radius>
4.58

$$$$
PE000422
  Mrv0541 05091615482D          

 35 39  0  0  0  0            999 V2000
    1.4292    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    1.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2067    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    2.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 29  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 26 31  1  1  0  0  0
 25 22  1  1  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  1  0  0  0
 28 35  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000422

>  <SMILES>
[H][C@]1(O)CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2.7.11.14.19-25H.3H2/t7-.11-.14+.19-/m0/s1

>  <INCHI_KEY>
InChIKey=KNURQRIPZJJYQO-FYZLSVPNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.15924263108554

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
434.048525912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H14O12

>  <JCHEM_IUPAC>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
0.6781892666666669

>  <ALOGPS_LOGS>
-2.11

>  <JCHEM_MASS>
434.3073

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.580843280780694

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.829441859641029

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985239784365

>  <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

>  <JCHEM_REFRACTIVITY>
96.78949999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.40e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <IUPAC_name>
7.13.14-trihydroxy-6-{[(2S.3R.4S.5S)-3.4.5-trihydroxyoxan-2-yl]oxy}-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(15).4(16).5.7.11.13-hexaene-3.10-dione

>  <mass>
434.31

>  <empirical_formula>
C19H14O12

>  <atomic_composition_%w>
C (52.54%) - H (3.25%) - O (44.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
201.98

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
0.68

>  <topological_PSA>
192.44

>  <molecular_polarizability>
38.80

>  <molecular_polarizability_avg>
39.16

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(O)CO[C@@]([H])(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.68
1.00	0.68
2.00	0.68
3.00	0.68
4.00	0.67
5.00	0.62
6.00	0.29
7.00	-0.47
8.00	-1.16
9.00	-1.48
10.00	-1.96
11.00	-2.81
12.00	-3.76
13.00	-5.33
14.00	-7.61

>  <Balaba_index>
1.19

>  <Harary_index>
135.37

>  <hyper_Wiener_index>
9757

>  <Platt_index>
134

>  <Randic_index>
16.04

>  <Szeged_index>
5310

>  <Wiener_index>
2454

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
486.30

>  <Accessible_Surface_Area>
485.80

>  <ASA_positive>
294.20

>  <ASA_negative>
191.60

>  <ASA_hydrophobic>
192.45

>  <ASA_polar>
293.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.13
6.00	-0.60
7.00	-0.94
8.00	-1.02
9.00	-1.22
10.00	-1.76
11.00	-2.17
12.00	-3.04
13.00	-4.16
14.00	-5.00

>  <isoelectric_point>
1.46

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.01
5.00	20.13
6.00	20.60
7.00	20.94
8.00	21.02
9.00	21.21
10.00	21.74
11.00	22.10
12.00	22.86
13.00	24.05
14.00	24.91

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	5.99
5.00	5.87
6.00	5.40
7.00	5.06
8.00	4.98
9.00	4.79
10.00	4.26
11.00	3.90
12.00	3.14
13.00	1.95
14.00	1.09

>  <refractivity>
96.79

>  <resonant_structures>
200

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
19

>  <chain_bonds>
10

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
45

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
9

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;2;1;0;1;2;1;0;0;1;1;0;1;2;3;3;2;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
113.74

>  <maximal_proj_radius>
8.53

>  <minimal_proj_area>
45.81

>  <minimal_proj_radius>
5.29

$$$$
PE000423
  Mrv0541 05091615492D          

 38 42  0  0  0  0            999 V2000
    1.4292    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2067    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    2.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 29 34  1  1  0  0  0
 28 24  1  6  0  0  0
 28 35  1  1  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 31 38  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000423

>  <SMILES>
[H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3.10.14.16.21.23-27H.4H2.1H3/t10-.14+.16-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=HRUPKKAITRRGMV-ZMMKYTMGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.26434247318221

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
476.059090598

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H16O13

>  <JCHEM_IUPAC>
(3R.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <ALOGPS_LOGP>
1.44

>  <JCHEM_LOGP>
1.1193146770000002

>  <ALOGPS_LOGS>
-2.35

>  <JCHEM_MASS>
476.3439

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.580903484506994

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.8294418680461995

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.623352837874834

>  <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

>  <JCHEM_REFRACTIVITY>
105.94099999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.13e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <IUPAC_name>
(3R.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <mass>
476.34

>  <empirical_formula>
C21H16O13

>  <atomic_composition_%w>
C (52.95%) - H (3.39%) - O (43.66%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
211.64

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
1.12

>  <topological_PSA>
198.51

>  <molecular_polarizability>
42.65

>  <molecular_polarizability_avg>
43.28

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO[C@@]([H])(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@]([H])(O)[C@@]1([H])O)OC(C)=O

>  <logD>
0.00	1.12
1.00	1.12
2.00	1.12
3.00	1.12
4.00	1.11
5.00	1.06
6.00	0.73
7.00	-0.03
8.00	-0.72
9.00	-1.04
10.00	-1.52
11.00	-2.37
12.00	-3.31
13.00	-4.78
14.00	-6.76

>  <Balaba_index>
1.26

>  <Harary_index>
151.82

>  <hyper_Wiener_index>
14877

>  <Platt_index>
142

>  <Randic_index>
17.45

>  <Szeged_index>
6804

>  <Wiener_index>
3318

>  <Wiener_polarity>
70

>  <vdwaals_surface_area>
551.73

>  <Accessible_Surface_Area>
575.35

>  <ASA_positive>
352.86

>  <ASA_negative>
222.49

>  <ASA_hydrophobic>
264.32

>  <ASA_polar>
311.03

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.13
6.00	-0.60
7.00	-0.94
8.00	-1.02
9.00	-1.22
10.00	-1.76
11.00	-2.16
12.00	-2.99
13.00	-3.93
14.00	-4.59

>  <isoelectric_point>
1.36

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.01
5.00	20.13
6.00	20.60
7.00	20.94
8.00	21.02
9.00	21.21
10.00	21.74
11.00	22.10
12.00	22.83
13.00	23.86
14.00	24.54

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	4.99
5.00	4.87
6.00	4.40
7.00	4.06
8.00	3.98
9.00	3.79
10.00	3.26
11.00	2.90
12.00	2.17
13.00	1.14
14.00	0.46

>  <refractivity>
105.94

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
19

>  <chain_bonds>
13

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
50

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;2;1;0;1;2;1;0;0;1;1;0;1;2;3;3;2;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
117.67

>  <maximal_proj_radius>
8.87

>  <minimal_proj_area>
57.93

>  <minimal_proj_radius>
5.30

$$$$
PE000424
  Mrv0541 05091615502D          

 38 42  0  0  0  0            999 V2000
    1.4292    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -2.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    1.4429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2067    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3817    2.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9692    1.4429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1442    1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    2.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    2.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    2.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 32  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  6  0  0  0
 29 34  1  1  0  0  0
 28 24  1  1  0  0  0
 28 35  1  6  0  0  0
 29 36  1  6  0  0  0
 30 37  1  1  0  0  0
 31 38  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000424

>  <SMILES>
[H][C@@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3.10.14.16.21.23-27H.4H2.1H3/t10-.14-.16+.21-/m0/s1

>  <INCHI_KEY>
InChIKey=HRUPKKAITRRGMV-GLEFEWGCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.087807668408175

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
476.059090598

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H16O13

>  <JCHEM_IUPAC>
(3S.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <ALOGPS_LOGP>
1.44

>  <JCHEM_LOGP>
1.1193146770000002

>  <ALOGPS_LOGS>
-2.35

>  <JCHEM_MASS>
476.3439

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.580903484506994

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.8294418680461995

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.623352837874834

>  <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

>  <JCHEM_REFRACTIVITY>
105.94099999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.13e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <IUPAC_name>
(3S.4R.5R.6S)-4.5-dihydroxy-6-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(15).4(16).5.7.11.13-hexaen-6-yl}oxy)oxan-3-yl acetate

>  <mass>
476.34

>  <empirical_formula>
C21H16O13

>  <atomic_composition_%w>
C (52.95%) - H (3.39%) - O (43.66%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
211.63

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
1.12

>  <topological_PSA>
198.51

>  <molecular_polarizability>
42.65

>  <molecular_polarizability_avg>
43.09

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(CO[C@@]([H])(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@]([H])(O)[C@@]1([H])O)OC(C)=O

>  <logD>
0.00	1.12
1.00	1.12
2.00	1.12
3.00	1.12
4.00	1.11
5.00	1.06
6.00	0.73
7.00	-0.03
8.00	-0.72
9.00	-1.04
10.00	-1.52
11.00	-2.37
12.00	-3.31
13.00	-4.78
14.00	-6.76

>  <Balaba_index>
1.26

>  <Harary_index>
151.82

>  <hyper_Wiener_index>
14877

>  <Platt_index>
142

>  <Randic_index>
17.45

>  <Szeged_index>
6804

>  <Wiener_index>
3318

>  <Wiener_polarity>
70

>  <vdwaals_surface_area>
550.99

>  <Accessible_Surface_Area>
566.98

>  <ASA_positive>
352.49

>  <ASA_negative>
214.50

>  <ASA_hydrophobic>
266.21

>  <ASA_polar>
300.77

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.13
6.00	-0.60
7.00	-0.94
8.00	-1.02
9.00	-1.22
10.00	-1.76
11.00	-2.16
12.00	-2.99
13.00	-3.93
14.00	-4.59

>  <isoelectric_point>
1.36

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.01
5.00	20.13
6.00	20.60
7.00	20.94
8.00	21.02
9.00	21.21
10.00	21.74
11.00	22.10
12.00	22.83
13.00	23.86
14.00	24.54

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	4.99
5.00	4.87
6.00	4.40
7.00	4.06
8.00	3.98
9.00	3.79
10.00	3.26
11.00	2.90
12.00	2.17
13.00	1.14
14.00	0.46

>  <refractivity>
105.94

>  <resonant_structures>
200

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
19

>  <chain_bonds>
13

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
50

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;2;1;0;1;2;1;0;0;1;1;0;1;2;3;3;2;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
120.83

>  <maximal_proj_radius>
8.70

>  <minimal_proj_area>
52.67

>  <minimal_proj_radius>
5.13

$$$$
7478
  Mrv0541 05091615512D          

 11 11  0  0  0  0            999 V2000
    2.3645   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000425

>  <SMILES>
COC1=CC=C(C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H.1H3.(H.9.10)

>  <INCHI_KEY>
InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.984771500258157

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
4-methoxybenzoic acid

>  <ALOGPS_LOGP>
1.63

>  <JCHEM_LOGP>
1.4731574583333336

>  <ALOGPS_LOGS>
-1.88

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.366688111140357

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.845611234615028

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
39.7774

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.00e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
P-anisic acid

>  <IUPAC_name>
4-methoxybenzoic acid

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
32.10

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.47

>  <topological_PSA>
46.53

>  <molecular_polarizability>
15.19

>  <molecular_polarizability_avg>
14.98

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C(O)=O

>  <logD>
0.00	1.47
1.00	1.47
2.00	1.47
3.00	1.45
4.00	1.32
5.00	0.75
6.00	-0.16
7.00	-1.11
8.00	-1.80
9.00	-2.02
10.00	-2.05
11.00	-2.06
12.00	-2.06
13.00	-2.06
14.00	-2.06

>  <Balaba_index>
2.04

>  <Harary_index>
25.92

>  <hyper_Wiener_index>
390

>  <Platt_index>
28

>  <Randic_index>
5.24

>  <Szeged_index>
252

>  <Wiener_index>
162

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
221.33

>  <Accessible_Surface_Area>
345.86

>  <ASA_positive>
236.32

>  <ASA_negative>
109.54

>  <ASA_hydrophobic>
238.83

>  <ASA_polar>
107.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.04
4.00	-0.30
5.00	-0.81
6.00	-0.98
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.04
4.00	6.30
5.00	6.81
6.00	6.98
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.96
4.00	0.70
5.00	0.19
6.00	0.02
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
39.78

>  <resonant_structures>
4

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.21

>  <maximal_proj_radius>
5.71

>  <minimal_proj_area>
25.44

>  <minimal_proj_radius>
3.78

$$$$
243
  Mrv0541 05091615522D          

  9  9  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000427

>  <SMILES>
OC(=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H.(H.8.9)

>  <INCHI_KEY>
InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
11.973082739945077

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
122.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O2

>  <JCHEM_IUPAC>
benzoic acid

>  <ALOGPS_LOGP>
1.72

>  <JCHEM_LOGP>
1.630828724

>  <ALOGPS_LOGS>
-1.24

>  <JCHEM_MASS>
122.1213

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.07523327743486

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
33.3142

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
benzoic acid

>  <IUPAC_name>
benzoic acid

>  <mass>
122.12

>  <empirical_formula>
C7H6O2

>  <atomic_composition_%w>
C (68.85%) - H (4.95%) - O (26.2%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.76

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.63

>  <topological_PSA>
37.30

>  <molecular_polarizability>
12.65

>  <molecular_polarizability_avg>
11.97

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC=CC=C1

>  <logD>
0.00	1.63
1.00	1.63
2.00	1.63
3.00	1.60
4.00	1.37
5.00	0.66
6.00	-0.29
7.00	-1.20
8.00	-1.75
9.00	-1.88
10.00	-1.90
11.00	-1.90
12.00	-1.90
13.00	-1.90
14.00	-1.90

>  <Balaba_index>
1.98

>  <Harary_index>
19.15

>  <hyper_Wiener_index>
176

>  <Platt_index>
22

>  <Randic_index>
4.30

>  <Szeged_index>
142

>  <Wiener_index>
88

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
173.19

>  <Accessible_Surface_Area>
283.89

>  <ASA_positive>
140.02

>  <ASA_negative>
143.87

>  <ASA_hydrophobic>
195.39

>  <ASA_polar>
88.50

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.08
4.00	-0.46
5.00	-0.89
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.01
3.00	4.08
4.00	4.46
5.00	4.89
6.00	4.99
7.00	5.00
8.00	5.00
9.00	5.00
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.92
4.00	0.54
5.00	0.11
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
33.31

>  <resonant_structures>
3

>  <number_of_bonds>
15

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
15

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
45.78

>  <maximal_proj_radius>
4.72

>  <minimal_proj_area>
21.17

>  <minimal_proj_radius>
3.57

$$$$
338
  Mrv0541 05091615532D          

 10 10  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000428

>  <SMILES>
OC(=O)C1=CC=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4.8H.(H.9.10)

>  <INCHI_KEY>
InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.814587378035249

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O3

>  <JCHEM_IUPAC>
2-hydroxybenzoic acid

>  <ALOGPS_LOGP>
1.96

>  <JCHEM_LOGP>
1.977263402333333

>  <ALOGPS_LOGS>
-1.09

>  <JCHEM_MASS>
138.1207

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
13.228682517040586

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7897391795725692

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.285929432184692

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
35.2951

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.13e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
salicyclic acid

>  <IUPAC_name>
2-hydroxybenzoic acid

>  <mass>
138.12

>  <empirical_formula>
C7H6O3

>  <atomic_composition_%w>
C (60.87%) - H (4.38%) - O (34.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
33.75

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.98

>  <topological_PSA>
57.53

>  <molecular_polarizability>
13.30

>  <molecular_polarizability_avg>
12.81

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=C(O)C=CC=C1

>  <logD>
0.00	1.98
1.00	1.97
2.00	1.91
3.00	1.56
4.00	0.74
5.00	-0.22
6.00	-1.06
7.00	-1.47
8.00	-1.54
9.00	-1.55
10.00	-1.55
11.00	-1.55
12.00	-1.58
13.00	-1.75
14.00	-2.37

>  <Balaba_index>
2.40

>  <Harary_index>
22.90

>  <hyper_Wiener_index>
231

>  <Platt_index>
26

>  <Randic_index>
4.72

>  <Szeged_index>
180

>  <Wiener_index>
114

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
183.13

>  <Accessible_Surface_Area>
285.47

>  <ASA_positive>
168.85

>  <ASA_negative>
116.62

>  <ASA_hydrophobic>
164.10

>  <ASA_polar>
121.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.14
3.00	-0.62
4.00	-0.94
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.01
12.00	-1.06
13.00	-1.37
14.00	-1.86

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.02
2.00	6.14
3.00	6.62
4.00	6.94
5.00	6.99
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.01
12.00	7.06
13.00	7.37
14.00	7.86

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	1.98
2.00	1.86
3.00	1.38
4.00	1.06
5.00	1.01
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	0.99
12.00	0.94
13.00	0.63
14.00	0.14

>  <refractivity>
35.30

>  <resonant_structures>
4

>  <number_of_bonds>
16

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
16

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
47.81

>  <maximal_proj_radius>
4.73

>  <minimal_proj_area>
20.40

>  <minimal_proj_radius>
3.65

$$$$
7420
  Mrv0541 05091615542D          

 10 10  0  0  0  0            999 V2000
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000429

>  <SMILES>
OC(=O)C1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4.8H.(H.9.10)

>  <INCHI_KEY>
InChIKey=IJFXRHURBJZNAO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.917781013233427

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O3

>  <JCHEM_IUPAC>
3-hydroxybenzoic acid

>  <ALOGPS_LOGP>
1.81

>  <JCHEM_LOGP>
1.3272634023333332

>  <ALOGPS_LOGS>
-1.13

>  <JCHEM_MASS>
138.1207

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.54879634453029

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.844596909709927

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.007037034515304

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
35.2951

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.02e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzoic acid

>  <IUPAC_name>
3-hydroxybenzoic acid

>  <mass>
138.12

>  <empirical_formula>
C7H6O3

>  <atomic_composition_%w>
C (60.87%) - H (4.38%) - O (34.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
16.33

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.33

>  <topological_PSA>
57.53

>  <molecular_polarizability>
13.30

>  <molecular_polarizability_avg>
12.92

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC(O)=CC=C1

>  <logD>
0.00	1.33
1.00	1.33
2.00	1.32
3.00	1.27
4.00	0.94
5.00	0.14
6.00	-0.81
7.00	-1.68
8.00	-2.12
9.00	-2.30
10.00	-2.78
11.00	-3.59
12.00	-4.20
13.00	-4.36
14.00	-4.38

>  <Balaba_index>
2.32

>  <Harary_index>
22.72

>  <hyper_Wiener_index>
245

>  <Platt_index>
26

>  <Randic_index>
4.70

>  <Szeged_index>
186

>  <Wiener_index>
117

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
184.43

>  <Accessible_Surface_Area>
290.76

>  <ASA_positive>
168.14

>  <ASA_negative>
122.62

>  <ASA_hydrophobic>
159.44

>  <ASA_polar>
131.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.13
4.00	-0.59
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.22
10.00	-1.74
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.13
4.00	6.59
5.00	6.93
6.00	6.99
7.00	7.00
8.00	7.03
9.00	7.22
10.00	7.74
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.87
4.00	1.41
5.00	1.07
6.00	1.01
7.00	1.00
8.00	0.97
9.00	0.78
10.00	0.26
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
35.30

>  <resonant_structures>
3

>  <number_of_bonds>
16

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
16

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
47.85

>  <maximal_proj_radius>
4.79

>  <minimal_proj_area>
19.88

>  <minimal_proj_radius>
3.62

$$$$
19
  Mrv0541 05091615552D          

 11 11  0  0  0  0            999 V2000
    4.2365    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000430

>  <SMILES>
OC(=O)C1=C(O)C(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.719222272626794

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
2.3-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.42

>  <JCHEM_LOGP>
1.6736980806666664

>  <ALOGPS_LOGS>
-1.35

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.64422447107911

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.5588607789007356

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.335994161973777

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.88e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.3-dihydroxybenzoic acid

>  <IUPAC_name>
2.3-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
39.97

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.67

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.72

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=C(O)C(O)=CC=C1

>  <logD>
0.00	1.67
1.00	1.66
2.00	1.57
3.00	1.10
4.00	0.22
5.00	-0.73
6.00	-1.51
7.00	-1.81
8.00	-1.86
9.00	-1.94
10.00	-2.36
11.00	-3.16
12.00	-3.80
13.00	-4.12
14.00	-4.70

>  <Balaba_index>
2.28

>  <Harary_index>
26.80

>  <hyper_Wiener_index>
306

>  <Platt_index>
30

>  <Randic_index>
5.13

>  <Szeged_index>
228

>  <Wiener_index>
146

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
193.96

>  <Accessible_Surface_Area>
289.81

>  <ASA_positive>
172.38

>  <ASA_negative>
117.43

>  <ASA_hydrophobic>
131.95

>  <ASA_polar>
157.86

>  <charge_distribution>
0.00	-0.00
1.00	-0.03
2.00	-0.22
3.00	-0.73
4.00	-0.97
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.02
9.00	-1.19
10.00	-1.70
11.00	-2.00
12.00	-2.30
13.00	-2.81
14.00	-2.98

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.03
2.00	8.22
3.00	8.73
4.00	8.97
5.00	9.00
6.00	9.00
7.00	9.00
8.00	9.02
9.00	9.18
10.00	9.69
11.00	9.96
12.00	10.04
13.00	10.31
14.00	10.82

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	2.97
2.00	2.78
3.00	2.27
4.00	2.03
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.82
10.00	1.31
11.00	1.04
12.00	0.96
13.00	0.69
14.00	0.18

>  <refractivity>
37.28

>  <resonant_structures>
5

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.00

>  <maximal_proj_radius>
4.72

>  <minimal_proj_area>
23.80

>  <minimal_proj_radius>
3.65

$$$$
1491
  Mrv0541 05091615562D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000431

>  <SMILES>
OC(=O)C1=C(O)C=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=UIAFKZKHHVMJGS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.79574029558023

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
2.4-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.23

>  <JCHEM_LOGP>
1.6736980806666664

>  <ALOGPS_LOGS>
-1.10

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.80690856765705

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.099538143862834

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.764980976405366

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.24e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.4-dihydroxybenzoic acid

>  <IUPAC_name>
2.4-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.72

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.67

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.80

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=C(O)C=C(O)C=C1

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.64
3.00	1.42
4.00	0.72
5.00	-0.22
6.00	-1.14
7.00	-1.70
8.00	-1.84
9.00	-1.92
10.00	-2.26
11.00	-3.03
12.00	-3.75
13.00	-4.13
14.00	-4.72

>  <Balaba_index>
2.22

>  <Harary_index>
26.60

>  <hyper_Wiener_index>
327

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
236

>  <Wiener_index>
150

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
194.42

>  <Accessible_Surface_Area>
293.24

>  <ASA_positive>
172.86

>  <ASA_negative>
120.38

>  <ASA_hydrophobic>
128.21

>  <ASA_polar>
165.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.44
4.00	-0.89
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.02
9.00	-1.13
10.00	-1.61
11.00	-1.94
12.00	-2.00
13.00	-2.08
14.00	-2.48

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.01
2.00	8.07
3.00	8.44
4.00	8.89
5.00	8.99
6.00	9.00
7.00	9.00
8.00	9.02
9.00	9.13
10.00	9.61
11.00	9.94
12.00	10.04
13.00	10.31
14.00	10.82

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	2.99
2.00	2.93
3.00	2.56
4.00	2.11
5.00	2.01
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.87
10.00	1.39
11.00	1.06
12.00	0.96
13.00	0.69
14.00	0.18

>  <refractivity>
37.28

>  <resonant_structures>
5

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
49.99

>  <maximal_proj_radius>
4.98

>  <minimal_proj_area>
20.63

>  <minimal_proj_radius>
3.61

$$$$
124375
  Mrv0541 05091615572D          

 23 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 15  6  1  1  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000432

>  <SMILES>
CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3.8-10.12-19H.1H3/t8-.9-.10+.12-.13?/m0/s1

>  <INCHI_KEY>
InChIKey=KGHSLXLLBHRMML-PHSPRSPYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.93445923938385

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
332.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H16O10

>  <JCHEM_IUPAC>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
-0.71

>  <JCHEM_LOGP>
-0.4386978303333332

>  <ALOGPS_LOGS>
-1.22

>  <JCHEM_MASS>
332.2601

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.212028615002186

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.082612240623572

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7120183349545934

>  <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

>  <JCHEM_REFRACTIVITY>
71.50670000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.02e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <mass>
332.26

>  <empirical_formula>
C13H16O10

>  <atomic_composition_%w>
C (46.99%) - H (4.85%) - O (48.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
144.74

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-0.44

>  <topological_PSA>
166.14

>  <molecular_polarizability>
28.69

>  <molecular_polarizability_avg>
29.94

>  <rotatable_bonds>
4

>  <SMILES_format>
CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.44
1.00	-0.44
2.00	-0.44
3.00	-0.44
4.00	-0.44
5.00	-0.44
6.00	-0.44
7.00	-0.47
8.00	-0.70
9.00	-1.38
10.00	-2.16
11.00	-2.69
12.00	-3.64
13.00	-5.63
14.00	-8.30

>  <Balaba_index>
1.97

>  <Harary_index>
81.00

>  <hyper_Wiener_index>
4345

>  <Platt_index>
70

>  <Randic_index>
10.76

>  <Szeged_index>
1804

>  <Wiener_index>
1206

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
419.56

>  <Accessible_Surface_Area>
475.01

>  <ASA_positive>
326.66

>  <ASA_negative>
148.36

>  <ASA_hydrophobic>
223.26

>  <ASA_polar>
251.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.08
8.00	-0.45
9.00	-0.90
10.00	-1.03
11.00	-1.35
12.00	-2.58
13.00	-4.21
14.00	-5.10

>  <isoelectric_point>
2.40

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.01
7.00	18.08
8.00	18.45
9.00	18.90
10.00	19.05
11.00	19.43
12.00	20.47
13.00	21.73
14.00	22.79

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.99
7.00	5.92
8.00	5.55
9.00	5.10
10.00	4.95
11.00	4.57
12.00	3.53
13.00	2.27
14.00	1.21

>  <refractivity>
71.51

>  <resonant_structures>
5

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
87.71

>  <maximal_proj_radius>
6.66

>  <minimal_proj_area>
52.07

>  <minimal_proj_radius>
4.99

$$$$
PE000433
  Mrv0541 05091615582D          

 21 22  0  0  0  0            999 V2000
   -2.8873    1.7867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -2.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000433

>  <SMILES>
OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4.8-11.13-17H.5H2.(H.18.19)

>  <INCHI_KEY>
InChIKey=XSSDYIMYZONMBL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.363060318824992

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
300.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H16O8

>  <JCHEM_IUPAC>
4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <ALOGPS_LOGP>
-0.99

>  <JCHEM_LOGP>
-0.9408046909999996

>  <ALOGPS_LOGS>
-1.30

>  <JCHEM_MASS>
300.2613

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.20014178463899

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.319042228061938

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

>  <JCHEM_POLAR_SURFACE_AREA>
136.68

>  <JCHEM_REFRACTIVITY>
67.4395

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.52e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <IUPAC_name>
4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <mass>
300.26

>  <empirical_formula>
C13H16O8

>  <atomic_composition_%w>
C (52%) - H (5.37%) - O (42.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.98

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.94

>  <topological_PSA>
136.68

>  <molecular_polarizability>
27.08

>  <molecular_polarizability_avg>
28.36

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O

>  <logD>
0.00	-0.94
1.00	-0.94
2.00	-0.94
3.00	-0.96
4.00	-1.11
5.00	-1.70
6.00	-2.62
7.00	-3.57
8.00	-4.24
9.00	-4.44
10.00	-4.47
11.00	-4.50
12.00	-4.69
13.00	-5.53
14.00	-7.25

>  <Balaba_index>
1.79

>  <Harary_index>
69.88

>  <hyper_Wiener_index>
3518

>  <Platt_index>
62

>  <Randic_index>
9.93

>  <Szeged_index>
1526

>  <Wiener_index>
978

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
391.08

>  <Accessible_Surface_Area>
442.47

>  <ASA_positive>
291.15

>  <ASA_negative>
151.32

>  <ASA_hydrophobic>
225.14

>  <ASA_polar>
217.33

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.05
4.00	-0.32
5.00	-0.83
6.00	-0.98
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.07
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
0.74

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.05
4.00	16.32
5.00	16.83
6.00	16.98
7.00	17.00
8.00	17.00
9.00	17.00
10.00	17.01
11.00	17.06
12.00	17.43
13.00	18.29
14.00	19.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	4.95
4.00	4.68
5.00	4.17
6.00	4.02
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
67.44

>  <resonant_structures>
4

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
37

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;1;1;1;0;0;0;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
84.29

>  <maximal_proj_radius>
7.28

>  <minimal_proj_area>
40.63

>  <minimal_proj_radius>
4.89

$$$$
PE000434
  Mrv0541 05091615592D          

 22 23  0  0  0  0            999 V2000
    2.4774   -1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    0.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740    2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    2.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000434

>  <SMILES>
OCC1OC(OC2=C(O)C=C(C=C2)C(O)=O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(12(19)20)3-6(7)15/h1-3.8-11.13-18H.4H2.(H.19.20)

>  <INCHI_KEY>
InChIKey=HFFREILXLCWCQH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.233487844060086

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
316.07943211

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H16O9

>  <JCHEM_IUPAC>
3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <ALOGPS_LOGP>
-0.94

>  <JCHEM_LOGP>
-1.2443700126666666

>  <ALOGPS_LOGS>
-1.28

>  <JCHEM_MASS>
316.2607

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.80301466251552

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.102108291318179

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
69.4204

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.67e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <IUPAC_name>
3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <mass>
316.26

>  <empirical_formula>
C13H16O9

>  <atomic_composition_%w>
C (49.37%) - H (5.1%) - O (45.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.42

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-1.24

>  <topological_PSA>
156.91

>  <molecular_polarizability>
27.77

>  <molecular_polarizability_avg>
29.23

>  <rotatable_bonds>
4

>  <SMILES_format>
OCC1OC(OC2=CC=C(C=C2O)C(O)=O)C(O)C(O)C1O

>  <logD>
0.00	-1.24
1.00	-1.24
2.00	-1.25
3.00	-1.28
4.00	-1.50
5.00	-2.19
6.00	-3.14
7.00	-4.05
8.00	-4.63
9.00	-4.82
10.00	-5.18
11.00	-5.97
12.00	-6.85
13.00	-7.91
14.00	-9.66

>  <Balaba_index>
1.78

>  <Harary_index>
75.61

>  <hyper_Wiener_index>
3852

>  <Platt_index>
66

>  <Randic_index>
10.35

>  <Szeged_index>
1673

>  <Wiener_index>
1079

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
401.80

>  <Accessible_Surface_Area>
445.78

>  <ASA_positive>
294.39

>  <ASA_negative>
151.38

>  <ASA_hydrophobic>
200.07

>  <ASA_polar>
245.71

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.07
4.00	-0.44
5.00	-0.89
6.00	-0.99
7.00	-1.00
8.00	-1.02
9.00	-1.14
10.00	-1.62
11.00	-2.01
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
0.63

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.01
3.00	18.07
4.00	18.44
5.00	18.89
6.00	18.99
7.00	19.00
8.00	19.02
9.00	19.14
10.00	19.62
11.00	20.00
12.00	20.42
13.00	21.29
14.00	22.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.99
3.00	5.93
4.00	5.56
5.00	5.11
6.00	5.01
7.00	5.00
8.00	4.98
9.00	4.86
10.00	4.38
11.00	4.00
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
69.42

>  <resonant_structures>
5

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
38

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;1;1;1;0;0;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
86.61

>  <maximal_proj_radius>
7.21

>  <minimal_proj_area>
44.87

>  <minimal_proj_radius>
5.18

$$$$
PE000435
  Mrv0541 05091616002D          

 28 29  0  0  0  0            999 V2000
    0.2357    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9077    0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4788    0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4788    1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2357    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    1.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -0.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.2484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 18 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  6  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 22 23  1  0  0  0  0
 14 24  1  6  0  0  0
 15 25  1  1  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000435

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2.7-10.13-19H.3H2.(H.20.21)/t7-.8-.9+.10-.13+/m1/s1

>  <INCHI_KEY>
InChIKey=YPSNWSNUXIIKHO-YANYRWCTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.95954834077243

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
332.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H16O10

>  <JCHEM_IUPAC>
3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <ALOGPS_LOGP>
-1.10

>  <JCHEM_LOGP>
-1.5479353343333333

>  <ALOGPS_LOGS>
-1.21

>  <JCHEM_MASS>
332.2601

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.619057542490008

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.8844141432859303

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662009268

>  <JCHEM_POLAR_SURFACE_AREA>
177.14

>  <JCHEM_REFRACTIVITY>
71.4013

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.04e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <IUPAC_name>
3.5-dihydroxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

>  <mass>
332.26

>  <empirical_formula>
C13H16O10

>  <atomic_composition_%w>
C (46.99%) - H (4.85%) - O (48.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
145.66

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
-1.55

>  <topological_PSA>
177.14

>  <molecular_polarizability>
28.46

>  <molecular_polarizability_avg>
29.94

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.55
1.00	-1.55
2.00	-1.55
3.00	-1.60
4.00	-1.91
5.00	-2.69
6.00	-3.65
7.00	-4.52
8.00	-4.99
9.00	-5.16
10.00	-5.63
11.00	-6.72
12.00	-8.24
13.00	-9.97
14.00	-11.99

>  <Balaba_index>
2.03

>  <Harary_index>
81.59

>  <hyper_Wiener_index>
4196

>  <Platt_index>
100

>  <Randic_index>
12.47

>  <Szeged_index>
1826

>  <Wiener_index>
1184

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
410.61

>  <Accessible_Surface_Area>
410.80

>  <ASA_positive>
269.65

>  <ASA_negative>
141.15

>  <ASA_hydrophobic>
165.16

>  <ASA_polar>
245.64

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.12
4.00	-0.57
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.21
10.00	-1.89
11.00	-2.70
12.00	-3.42
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
0.53

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.01
3.00	20.12
4.00	20.57
5.00	20.93
6.00	20.99
7.00	21.00
8.00	21.02
9.00	21.20
10.00	21.80
11.00	22.53
12.00	23.33
13.00	24.28
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.99
3.00	6.88
4.00	6.43
5.00	6.07
6.00	6.01
7.00	6.00
8.00	5.98
9.00	5.80
10.00	5.20
11.00	4.47
12.00	3.67
13.00	2.72
14.00	1.81

>  <refractivity>
71.40

>  <resonant_structures>
5

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
81.41

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
44.64

>  <minimal_proj_radius>
4.57

$$$$
7424
  Mrv0541 05091616012D          

 11 11  0  0  0  0            999 V2000
    4.5079   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000436

>  <SMILES>
OC(=O)C1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=UYEMGAFJOZZIFP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.860714070369966

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
3.5-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.29

>  <JCHEM_LOGP>
1.0236980806666667

>  <ALOGPS_LOGS>
-1.11

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.285381966170803

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.6141076332493496

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.714022330881936

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.20e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5-dihydroxybenzoic acid

>  <IUPAC_name>
3.5-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-4.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.02

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.86

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=CC(O)=CC(O)=C1

>  <logD>
0.00	1.02
1.00	1.02
2.00	1.01
3.00	0.93
4.00	0.49
5.00	-0.38
6.00	-1.33
7.00	-2.13
8.00	-2.47
9.00	-2.68
10.00	-3.34
11.00	-4.54
12.00	-5.80
13.00	-6.56
14.00	-6.78

>  <Balaba_index>
2.21

>  <Harary_index>
26.53

>  <hyper_Wiener_index>
324

>  <Platt_index>
30

>  <Randic_index>
5.09

>  <Szeged_index>
236

>  <Wiener_index>
150

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
194.70

>  <Accessible_Surface_Area>
296.49

>  <ASA_positive>
172.78

>  <ASA_negative>
123.71

>  <ASA_hydrophobic>
124.59

>  <ASA_polar>
171.90

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.20
4.00	-0.71
5.00	-0.96
6.00	-1.00
7.00	-1.01
8.00	-1.05
9.00	-1.38
10.00	-2.11
11.00	-2.77
12.00	-2.97
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.02
3.00	8.20
4.00	8.71
5.00	8.96
6.00	9.00
7.00	9.00
8.00	9.05
9.00	9.35
10.00	9.99
11.00	10.64
12.00	10.95
13.00	10.99
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.98
3.00	2.80
4.00	2.29
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.65
10.00	1.01
11.00	0.36
12.00	0.05
13.00	0.01
14.00	0.00

>  <refractivity>
37.28

>  <resonant_structures>
3

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
52.13

>  <maximal_proj_radius>
4.79

>  <minimal_proj_area>
22.74

>  <minimal_proj_radius>
4.23

$$$$
9338
  Mrv0541 05091616022D          

 11 11  0  0  0  0            999 V2000
    2.0930   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000437

>  <SMILES>
OC(=O)C1=C(O)C=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3.8-9H.(H.10.11)

>  <INCHI_KEY>
InChIKey=AKEUNCKRJATALU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.579305651111323

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
2.6-dihydroxybenzoic acid

>  <ALOGPS_LOGP>
1.28

>  <JCHEM_LOGP>
2.3236980806666665

>  <ALOGPS_LOGS>
-1.31

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
13.256501187441199

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.5141995841754006

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.989155147862662

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
37.276

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.49e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.6-dihydroxybenzoic acid

>  <IUPAC_name>
2.6-dihydroxybenzoic acid

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
54.43

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.32

>  <topological_PSA>
77.76

>  <molecular_polarizability>
13.97

>  <molecular_polarizability_avg>
13.58

>  <rotatable_bonds>
1

>  <SMILES_format>
OC(=O)C1=C(O)C=CC=C1O

>  <logD>
0.00	2.31
1.00	2.21
2.00	1.72
3.00	0.83
4.00	-0.13
5.00	-0.88
6.00	-1.16
7.00	-1.20
8.00	-1.21
9.00	-1.21
10.00	-1.21
11.00	-1.21
12.00	-1.23
13.00	-1.40
14.00	-2.09

>  <Balaba_index>
2.32

>  <Harary_index>
26.90

>  <hyper_Wiener_index>
296

>  <Platt_index>
30

>  <Randic_index>
5.13

>  <Szeged_index>
224

>  <Wiener_index>
144

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
194.88

>  <Accessible_Surface_Area>
282.68

>  <ASA_positive>
180.88

>  <ASA_negative>
101.80

>  <ASA_hydrophobic>
133.68

>  <ASA_polar>
149.00

>  <charge_distribution>
0.00	-0.03
1.00	-0.23
2.00	-0.75
3.00	-0.97
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.01
12.00	-1.06
13.00	-1.41
14.00	-2.20

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.03
1.00	8.23
2.00	8.75
3.00	8.97
4.00	9.00
5.00	9.00
6.00	9.00
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.01
12.00	9.05
13.00	9.37
14.00	10.06

>  <H_bonds_donor_avg_multiplicity>
0.00	2.97
1.00	2.77
2.00	2.25
3.00	2.03
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	1.99
12.00	1.95
13.00	1.63
14.00	0.94

>  <refractivity>
37.28

>  <resonant_structures>
4

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
49.04

>  <maximal_proj_radius>
4.42

>  <minimal_proj_area>
23.59

>  <minimal_proj_radius>
4.02

$$$$
341
  Mrv0541 05091616032D          

 23 24  0  0  0  0            999 V2000
    3.5220   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000438

>  <SMILES>
OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4.15-19H.(H.20.21)

>  <INCHI_KEY>
InChIKey=COVFEVWNJUOYRL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.193787474820283

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
322.032481918

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H10O9

>  <JCHEM_IUPAC>
3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]benzoic acid

>  <ALOGPS_LOGP>
2.28

>  <JCHEM_LOGP>
2.424437528333333

>  <ALOGPS_LOGS>
-3.10

>  <JCHEM_MASS>
322.2238

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.030577152397965

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9120399911858206

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.7714917275338715

>  <JCHEM_POLAR_SURFACE_AREA>
164.75

>  <JCHEM_REFRACTIVITY>
75.0216

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.57e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
digallic acid

>  <IUPAC_name>
3.4-dihydroxy-5-(3.4.5-trihydroxybenzoyloxy)benzoic acid

>  <mass>
322.22

>  <empirical_formula>
C14H10O9

>  <atomic_composition_%w>
C (52.18%) - H (3.13%) - O (44.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.16

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
2.42

>  <topological_PSA>
164.75

>  <molecular_polarizability>
28.13

>  <molecular_polarizability_avg>
29.19

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1

>  <logD>
0.00	2.42
1.00	2.42
2.00	2.42
3.00	2.37
4.00	2.08
5.00	1.30
6.00	0.34
7.00	-0.57
8.00	-1.29
9.00	-2.27
10.00	-3.69
11.00	-4.95
12.00	-6.00
13.00	-7.07
14.00	-8.43

>  <Balaba_index>
1.96

>  <Harary_index>
80.65

>  <hyper_Wiener_index>
4374

>  <Platt_index>
70

>  <Randic_index>
10.70

>  <Szeged_index>
1798

>  <Wiener_index>
1212

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
372.75

>  <Accessible_Surface_Area>
483.48

>  <ASA_positive>
298.80

>  <ASA_negative>
184.69

>  <ASA_hydrophobic>
173.18

>  <ASA_polar>
310.30

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.11
4.00	-0.55
5.00	-0.93
6.00	-1.00
7.00	-1.09
8.00	-1.54
9.00	-2.30
10.00	-2.88
11.00	-3.15
12.00	-3.82
13.00	-4.91
14.00	-5.77

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.01
3.00	16.11
4.00	16.55
5.00	16.93
6.00	17.00
7.00	17.09
8.00	17.53
9.00	18.30
10.00	18.90
11.00	19.33
12.00	19.89
13.00	20.41
14.00	21.44

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.99
3.00	5.89
4.00	5.45
5.00	5.07
6.00	5.00
7.00	4.91
8.00	4.47
9.00	3.70
10.00	3.10
11.00	2.67
12.00	2.11
13.00	1.59
14.00	0.56

>  <refractivity>
75.02

>  <resonant_structures>
37

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
97.84

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
36.31

>  <minimal_proj_radius>
4.54

$$$$
13250
  Mrv0541 05091616042D          

 14 14  0  0  0  0            999 V2000
    2.8075   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000439

>  <SMILES>
CCOC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4.10-12H.2H2.1H3

>  <INCHI_KEY>
InChIKey=VFPFQHQNJCMNBZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.71096871257376

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
198.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O5

>  <JCHEM_IUPAC>
ethyl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
1.48

>  <JCHEM_LOGP>
1.4228347696666663

>  <ALOGPS_LOGS>
-1.76

>  <JCHEM_MASS>
198.1727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.285099370522756

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.110059308517208

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.548889272896791

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
48.77460000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ethyl gallate

>  <IUPAC_name>
ethyl 3.4.5-trihydroxybenzoate

>  <mass>
198.17

>  <empirical_formula>
C9H10O5

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.56

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.42

>  <topological_PSA>
86.99

>  <molecular_polarizability>
18.51

>  <molecular_polarizability_avg>
18.71

>  <rotatable_bonds>
3

>  <SMILES_format>
CCOC(=O)C1=CC(O)=C(O)C(O)=C1

>  <logD>
0.00	1.42
1.00	1.42
2.00	1.42
3.00	1.42
4.00	1.42
5.00	1.42
6.00	1.42
7.00	1.39
8.00	1.18
9.00	0.50
10.00	-0.28
11.00	-0.78
12.00	-1.44
13.00	-2.31
14.00	-3.12

>  <Balaba_index>
2.48

>  <Harary_index>
37.98

>  <hyper_Wiener_index>
801

>  <Platt_index>
38

>  <Randic_index>
6.56

>  <Szeged_index>
443

>  <Wiener_index>
305

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
274.87

>  <Accessible_Surface_Area>
386.49

>  <ASA_positive>
252.78

>  <ASA_negative>
133.70

>  <ASA_hydrophobic>
227.38

>  <ASA_polar>
159.11

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.07
8.00	-0.44
9.00	-0.89
10.00	-1.00
11.00	-1.14
12.00	-1.72
13.00	-2.50
14.00	-2.92

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.01
7.00	8.07
8.00	8.44
9.00	8.89
10.00	9.04
11.00	9.34
12.00	9.85
13.00	10.13
14.00	10.63

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.93
8.00	2.56
9.00	2.11
10.00	1.96
11.00	1.66
12.00	1.15
13.00	0.87
14.00	0.37

>  <refractivity>
48.77

>  <resonant_structures>
5

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.44

>  <maximal_proj_radius>
5.71

>  <minimal_proj_area>
32.16

>  <minimal_proj_radius>
4.36

$$$$
PE000440
  Mrv0541 05091616052D          

 34 38  0  0  0  0            999 V2000
   -4.7732   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -1.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    0.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281    1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570   -0.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2281   -1.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -0.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877    0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2022   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732   -2.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -1.9742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9426    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4864    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  2  0  0  0  0
 12  1  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 20 27  1  0  0  0  0
 12 28  2  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  8 31  2  0  0  0  0
 16 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000440

>  <SMILES>
OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3.22-27H.(H.28.29)

>  <INCHI_KEY>
InChIKey=BPAOAXAAABIQKR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.89614935781762

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
470.012140406

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H10O13

>  <JCHEM_IUPAC>
3.4.5-trihydroxy-2-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(14).4(16).5.7.11(15).12-hexaen-6-yl}oxy)benzoic acid

>  <ALOGPS_LOGP>
2.61

>  <JCHEM_LOGP>
2.866661865666667

>  <ALOGPS_LOGS>
-3.59

>  <JCHEM_MASS>
470.2963

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
5.796178168405699

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.445672823830723

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.79591107404923

>  <JCHEM_POLAR_SURFACE_AREA>
220.51

>  <JCHEM_REFRACTIVITY>
108.06639999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.20e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5-trihydroxy-2-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(14).4(16).5.7.11(15).12-hexaen-6-yl}oxy)benzoic acid

>  <IUPAC_name>
3.4.5-trihydroxy-2-({7.13.14-trihydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(14).4.6.8(16).11(15).12-hexaen-6-yl}oxy)benzoic acid

>  <mass>
470.30

>  <empirical_formula>
C21H10O13

>  <atomic_composition_%w>
C (53.63%) - H (2.14%) - O (44.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
175.15

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.87

>  <topological_PSA>
220.51

>  <molecular_polarizability>
41.58

>  <molecular_polarizability_avg>
40.96

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C4C(=CC(O)=C2O)C(=O)O3)C(O)=C(O)C(O)=C1

>  <logD>
0.00	2.87
1.00	2.87
2.00	2.85
3.00	2.73
4.00	2.20
5.00	1.24
6.00	-0.08
7.00	-1.84
8.00	-3.65
9.00	-5.27
10.00	-6.48
11.00	-7.47
12.00	-8.59
13.00	-9.84
14.00	-11.08

>  <Balaba_index>
1.34

>  <Harary_index>
155.08

>  <hyper_Wiener_index>
12786

>  <Platt_index>
120

>  <Randic_index>
16.01

>  <Szeged_index>
6477

>  <Wiener_index>
3111

>  <Wiener_polarity>
73

>  <vdwaals_surface_area>
500.49

>  <Accessible_Surface_Area>
532.98

>  <ASA_positive>
295.20

>  <ASA_negative>
237.78

>  <ASA_hydrophobic>
160.56

>  <ASA_polar>
372.41

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.03
3.00	-0.27
4.00	-0.80
5.00	-1.12
6.00	-1.72
7.00	-2.52
8.00	-3.30
9.00	-3.90
10.00	-4.30
11.00	-4.92
12.00	-5.55
13.00	-6.21
14.00	-6.80

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.03
3.00	20.26
4.00	20.80
5.00	21.11
6.00	21.70
7.00	22.50
8.00	23.28
9.00	23.88
10.00	24.29
11.00	24.89
12.00	25.47
13.00	26.07
14.00	26.67

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.97
3.00	6.74
4.00	6.20
5.00	5.89
6.00	5.30
7.00	4.50
8.00	3.72
9.00	3.12
10.00	2.71
11.00	2.11
12.00	1.53
13.00	0.93
14.00	0.33

>  <refractivity>
108.07

>  <resonant_structures>
200

>  <number_of_bonds>
48

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
25

>  <chain_bonds>
13

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
44

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
22

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
2;1;1;1;2;3;1;1;2;3;1;1;2;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
112.68

>  <maximal_proj_radius>
8.18

>  <minimal_proj_area>
58.05

>  <minimal_proj_radius>
5.36

$$$$
15109
  Mrv0541 05091616062D          

 13 13  0  0  0  0            999 V2000
    2.3645   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000441

>  <SMILES>
COC1=CC=CC(OC)=C1C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H.1-2H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=MBIZFBDREVRUHY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.46332827045036

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
2.6-dimethoxybenzoic acid

>  <ALOGPS_LOGP>
1.65

>  <JCHEM_LOGP>
1.315486192666666

>  <ALOGPS_LOGS>
-1.93

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3877470698282504

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.600088176575281

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
46.2406

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.14e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.6-dimethoxybenzoic acid

>  <IUPAC_name>
2.6-dimethoxybenzoic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
58.10

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.32

>  <topological_PSA>
55.76

>  <molecular_polarizability>
17.75

>  <molecular_polarizability_avg>
17.46

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC=CC(OC)=C1C(O)=O

>  <logD>
0.00	1.32
1.00	1.31
2.00	1.30
3.00	1.17
4.00	0.61
5.00	-0.30
6.00	-1.25
7.00	-1.95
8.00	-2.18
9.00	-2.21
10.00	-2.21
11.00	-2.21
12.00	-2.21
13.00	-2.21
14.00	-2.21

>  <Balaba_index>
2.43

>  <Harary_index>
34.50

>  <hyper_Wiener_index>
529

>  <Platt_index>
34

>  <Randic_index>
6.20

>  <Szeged_index>
342

>  <Wiener_index>
232

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
267.53

>  <Accessible_Surface_Area>
371.43

>  <ASA_positive>
288.11

>  <ASA_negative>
83.32

>  <ASA_hydrophobic>
282.28

>  <ASA_polar>
89.15

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.04
3.00	-0.29
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.04
3.00	8.29
4.00	8.80
5.00	8.98
6.00	9.00
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.96
3.00	0.71
4.00	0.20
5.00	0.02
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
46.24

>  <resonant_structures>
4

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
57.11

>  <maximal_proj_radius>
5.11

>  <minimal_proj_area>
32.71

>  <minimal_proj_radius>
4.40

$$$$
75231
  Mrv0541 05091616072D          

 12 12  0  0  0  0            999 V2000
    3.5220   -1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000442

>  <SMILES>
COC1=CC(O)=C(C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4.9H.1H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=MRIXVKKOHPQOFK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.868474759899827

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
168.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O4

>  <JCHEM_IUPAC>
2-hydroxy-4-methoxybenzoic acid

>  <ALOGPS_LOGP>
1.82

>  <JCHEM_LOGP>
1.8195921366666663

>  <ALOGPS_LOGS>
-1.68

>  <JCHEM_MASS>
168.1467

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.581257400467372

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.085730456933127

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.856035694706828

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
41.758300000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.47e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-methoxybenzoic acid

>  <IUPAC_name>
2-hydroxy-4-methoxybenzoic acid

>  <mass>
168.15

>  <empirical_formula>
C8H8O4

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
40.14

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.82

>  <topological_PSA>
66.76

>  <molecular_polarizability>
15.85

>  <molecular_polarizability_avg>
15.87

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C(C=C1)C(O)=O

>  <logD>
0.00	1.82
1.00	1.82
2.00	1.79
3.00	1.56
4.00	0.86
5.00	-0.09
6.00	-1.00
7.00	-1.56
8.00	-1.69
9.00	-1.71
10.00	-1.71
11.00	-1.72
12.00	-1.81
13.00	-2.26
14.00	-3.06

>  <Balaba_index>
2.42

>  <Harary_index>
30.12

>  <hyper_Wiener_index>
470

>  <Platt_index>
32

>  <Randic_index>
5.65

>  <Szeged_index>
303

>  <Wiener_index>
197

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
231.57

>  <Accessible_Surface_Area>
351.01

>  <ASA_positive>
248.60

>  <ASA_negative>
102.41

>  <ASA_hydrophobic>
211.39

>  <ASA_polar>
139.62

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.45
4.00	-0.89
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.03
12.00	-1.21
13.00	-1.72
14.00	-1.96

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.01
2.00	8.08
3.00	8.45
4.00	8.89
5.00	8.99
6.00	9.00
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.03
12.00	9.21
13.00	9.72
14.00	9.96

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	1.99
2.00	1.92
3.00	1.55
4.00	1.11
5.00	1.01
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	0.97
12.00	0.79
13.00	0.28
14.00	0.04

>  <refractivity>
41.76

>  <resonant_structures>
5

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
56.38

>  <maximal_proj_radius>
5.75

>  <minimal_proj_area>
24.37

>  <minimal_proj_radius>
3.60

$$$$
PE000443
  Mrv0541 05091616082D          

 34 38  0  0  0  0            999 V2000
   -4.5081    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -0.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -3.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  2  0  0  0  0
 12  1  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 15 34  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000443

>  <SMILES>
OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3.22-27H.(H.28.29)

>  <INCHI_KEY>
InChIKey=DBLLWHYTKRSJEV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.970236758722294

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
470.012140406

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H10O13

>  <JCHEM_IUPAC>
3.4-dihydroxy-5-({6.7.13.14-tetrahydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(14).4(16).5.7.11(15).12-hexaen-5-yl}oxy)benzoic acid

>  <ALOGPS_LOGP>
2.56

>  <JCHEM_LOGP>
2.866661865666667

>  <ALOGPS_LOGS>
-3.49

>  <JCHEM_MASS>
470.2963

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
4.005770561821117

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.914900472004976

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.796194367160344

>  <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

>  <JCHEM_REFRACTIVITY>
108.06639999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4-dihydroxy-5-({6.7.13.14-tetrahydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0^{4.16}.0^{11.15}]hexadeca-1(14).4(16).5.7.11(15).12-hexaen-5-yl}oxy)benzoic acid

>  <IUPAC_name>
3.4-dihydroxy-5-({6.7.13.14-tetrahydroxy-3.10-dioxo-2.9-dioxatetracyclo[6.6.2.0?.¹?.0¹¹.¹?]hexadeca-1(14).4.6.8(16).11(15).12-hexaen-5-yl}oxy)benzoic acid

>  <mass>
470.30

>  <empirical_formula>
C21H10O13

>  <atomic_composition_%w>
C (53.63%) - H (2.14%) - O (44.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.78

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.87

>  <topological_PSA>
220.51

>  <molecular_polarizability>
41.58

>  <molecular_polarizability_avg>
40.96

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)C1=CC(OC2=C3C(=O)OC4=C5C(=CC(O)=C4O)C(=O)OC(C(O)=C2O)=C35)=C(O)C(O)=C1

>  <logD>
0.00	2.87
1.00	2.86
2.00	2.84
3.00	2.62
4.00	1.72
5.00	0.18
6.00	-1.17
7.00	-2.20
8.00	-3.15
9.00	-4.41
10.00	-5.83
11.00	-6.76
12.00	-7.77
13.00	-9.89
14.00	-12.00

>  <Balaba_index>
1.39

>  <Harary_index>
156.40

>  <hyper_Wiener_index>
11910

>  <Platt_index>
120

>  <Randic_index>
16.01

>  <Szeged_index>
6241

>  <Wiener_index>
3019

>  <Wiener_polarity>
73

>  <vdwaals_surface_area>
494.57

>  <Accessible_Surface_Area>
538.84

>  <ASA_positive>
288.86

>  <ASA_negative>
249.98

>  <ASA_hydrophobic>
161.52

>  <ASA_polar>
377.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.69
4.00	-2.01
5.00	-2.83
6.00	-2.98
7.00	-3.02
8.00	-3.16
9.00	-3.65
10.00	-4.01
11.00	-4.50
12.00	-5.86
13.00	-6.81
14.00	-6.98

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.07
3.00	20.47
4.00	21.39
5.00	21.91
6.00	22.01
7.00	22.19
8.00	22.83
9.00	23.61
10.00	23.98
11.00	24.30
12.00	25.51
13.00	26.71
14.00	26.97

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.93
3.00	6.53
4.00	5.61
5.00	5.09
6.00	4.99
7.00	4.81
8.00	4.17
9.00	3.39
10.00	3.02
11.00	2.70
12.00	1.49
13.00	0.29
14.00	0.03

>  <refractivity>
108.07

>  <resonant_structures>
200

>  <number_of_bonds>
48

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
25

>  <chain_bonds>
13

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
44

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
22

>  <aromatic_rings>
5

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
5

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
12

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
2;1;1;1;2;3;1;1;2;3;1;1;2;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
111.30

>  <maximal_proj_radius>
7.87

>  <minimal_proj_area>
52.06

>  <minimal_proj_radius>
6.16

$$$$
124375
  Mrv0541 05091616092D          

 23 24  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  1  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
 12  4  1  6  0  0  0
 13  5  1  6  0  0  0
 15  6  1  1  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000444

>  <SMILES>
CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3.8-10.12-19H.1H3/t8-.9-.10+.12-.13?/m0/s1

>  <INCHI_KEY>
InChIKey=KGHSLXLLBHRMML-PHSPRSPYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.93445923938385

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
332.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H16O10

>  <JCHEM_IUPAC>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
-0.71

>  <JCHEM_LOGP>
-0.4386978303333332

>  <ALOGPS_LOGS>
-1.22

>  <JCHEM_MASS>
332.2601

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.212028615002186

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.082612240623572

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7120183349545934

>  <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

>  <JCHEM_REFRACTIVITY>
71.50670000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.02e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(3R.4S.5S.6S)-3.4.5-trihydroxy-6-methoxyoxan-2-yl 3.4.5-trihydroxybenzoate

>  <mass>
332.26

>  <empirical_formula>
C13H16O10

>  <atomic_composition_%w>
C (46.99%) - H (4.85%) - O (48.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
144.74

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-0.44

>  <topological_PSA>
166.14

>  <molecular_polarizability>
28.69

>  <molecular_polarizability_avg>
29.94

>  <rotatable_bonds>
4

>  <SMILES_format>
CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.44
1.00	-0.44
2.00	-0.44
3.00	-0.44
4.00	-0.44
5.00	-0.44
6.00	-0.44
7.00	-0.47
8.00	-0.70
9.00	-1.38
10.00	-2.16
11.00	-2.69
12.00	-3.64
13.00	-5.63
14.00	-8.30

>  <Balaba_index>
1.97

>  <Harary_index>
81.00

>  <hyper_Wiener_index>
4345

>  <Platt_index>
70

>  <Randic_index>
10.76

>  <Szeged_index>
1804

>  <Wiener_index>
1206

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
419.56

>  <Accessible_Surface_Area>
475.01

>  <ASA_positive>
326.66

>  <ASA_negative>
148.36

>  <ASA_hydrophobic>
223.26

>  <ASA_polar>
251.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.08
8.00	-0.45
9.00	-0.90
10.00	-1.03
11.00	-1.35
12.00	-2.58
13.00	-4.21
14.00	-5.10

>  <isoelectric_point>
2.40

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.01
7.00	18.08
8.00	18.45
9.00	18.90
10.00	19.05
11.00	19.43
12.00	20.47
13.00	21.73
14.00	22.79

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	5.99
7.00	5.92
8.00	5.55
9.00	5.10
10.00	4.95
11.00	4.57
12.00	3.53
13.00	2.27
14.00	1.21

>  <refractivity>
71.51

>  <resonant_structures>
5

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
87.71

>  <maximal_proj_radius>
6.66

>  <minimal_proj_area>
52.07

>  <minimal_proj_radius>
4.99

$$$$
PE000445
  Mrv0541 05091616182D          

216239  0  0  0  0            999 V2000
   -8.1223    6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8368    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8368    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8368    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8368    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223    6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5513    6.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5513    4.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5513    3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5513    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1223    1.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934    4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    3.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414    3.9409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1539    3.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7415    2.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9165    2.5119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5039    3.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1539    4.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1539   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7414   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2165   -0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1540    1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    3.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6934    2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7004    5.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    4.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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102110  1  0  0  0  0
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 86122  2  0  0  0  0
123124  2  0  0  0  0
124125  1  0  0  0  0
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126127  1  0  0  0  0
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123128  1  0  0  0  0
128129  1  0  0  0  0
127130  1  0  0  0  0
125131  1  0  0  0  0
131132  1  0  0  0  0
131133  2  0  0  0  0
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123134  1  0  0  0  0
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142150  1  0  0  0  0
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144152  1  0  0  0  0
139153  1  0  0  0  0
146186  1  0  0  0  0
154155  1  0  0  0  0
154159  1  0  0  0  0
155156  1  0  0  0  0
157156  1  0  0  0  0
157158  1  0  0  0  0
158159  1  0  0  0  0
159200  1  1  0  0  0
158181  1  6  0  0  0
155160  1  1  0  0  0
156187  1  6  0  0  0
157180  1  1  0  0  0
160161  1  0  0  0  0
162163  2  0  0  0  0
162167  1  0  0  0  0
162174  1  0  0  0  0
163164  1  0  0  0  0
163175  1  0  0  0  0
164165  2  0  0  0  0
164176  1  0  0  0  0
165166  1  0  0  0  0
165168  1  0  0  0  0
166167  2  0  0  0  0
168169  2  0  0  0  0
168173  1  0  0  0  0
169170  1  0  0  0  0
169177  1  0  0  0  0
170171  2  0  0  0  0
170178  1  0  0  0  0
171172  1  0  0  0  0
171179  1  0  0  0  0
172173  2  0  0  0  0
166184  1  0  0  0  0
184180  1  0  0  0  0
173182  1  0  0  0  0
182181  1  0  0  0  0
184183  2  0  0  0  0
182185  2  0  0  0  0
153161  1  0  0  0  0
186187  1  0  0  0  0
186188  2  0  0  0  0
153189  2  0  0  0  0
190191  2  0  0  0  0
191192  1  0  0  0  0
192193  2  0  0  0  0
193194  1  0  0  0  0
194195  2  0  0  0  0
190195  1  0  0  0  0
195196  1  0  0  0  0
190197  1  0  0  0  0
194198  1  0  0  0  0
192199  1  0  0  0  0
199200  1  0  0  0  0
199201  2  0  0  0  0
145134  1  0  0  0  0
 21202  1  6  0  0  0
 22203  1  1  0  0  0
 23204  1  6  0  0  0
 24205  1  1  0  0  0
 25206  1  6  0  0  0
 88207  1  6  0  0  0
 89208  1  1  0  0  0
 90209  1  6  0  0  0
 91210  1  1  0  0  0
 92211  1  6  0  0  0
155212  1  6  0  0  0
156213  1  1  0  0  0
157214  1  6  0  0  0
158215  1  1  0  0  0
159216  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000445

>  <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(O)C(O)=C(O)C=C3C(=O)OC[C@@]3([H])O[C@@]([H])(OC(=O)C5=CC(O)=C(O)C(OC6=C7C(=C(O)C(O)=C6O)C6=C(O)C(O)=C(O)C=C6C(=O)OC[C@@]6([H])O[C@@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@]8([H])OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]6([H])OC7=O)=C5)[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]3([H])OC4=O)=C1)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C123H80O78/c124-33-1-20(2-34(125)66(33)138)106(167)199-121-104-101(194-114(175)28-12-42(133)72(144)82(154)55(28)58-31(117(178)197-104)15-45(136)75(147)85(58)157)96-50(188-121)18-183-110(171)24-8-38(129)77(149)87(159)60(24)62-64(119(180)191-96)98(93(165)91(163)89(62)161)186-48-6-22(4-36(127)68(48)140)108(169)201-123-105-102(195-115(176)29-13-43(134)73(145)83(155)56(29)59-32(118(179)198-105)16-46(137)76(148)86(59)158)97-51(189-123)19-184-111(172)25-9-39(130)78(150)88(160)61(25)63-65(120(181)192-97)99(94(166)92(164)90(63)162)185-47-5-21(3-35(126)67(47)139)107(168)200-122-103-100(193-113(174)27-11-41(132)71(143)81(153)54(27)57-30(116(177)196-103)14-44(135)74(146)84(57)156)95-49(187-122)17-182-109(170)23-7-37(128)69(141)79(151)52(23)53-26(112(173)190-95)10-40(131)70(142)80(53)152/h1-16.49-51.95-97.100-105.121-166H.17-19H2/t49-.50-.51-.95-.96-.97-.100+.101+.102+.103-.104-.105-.121+.122+.123+/m1/s1

>  <INCHI_KEY>
InChIKey=KPIIQBZSYJKNLJ-PDZZWESLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
61

>  <JCHEM_AVERAGE_POLARIZABILITY>
252.696432625717

>  <JCHEM_DONOR_COUNT>
43

>  <JCHEM_EXACT_MASS>
2804.229343076

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C123H80O78

>  <JCHEM_IUPAC>
(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-20-yl 3-{[(1R.2S.19R.20S.22R)-20-[(3-{[(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxyphenyl)carbonyloxy]-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxybenzoate

>  <ALOGPS_LOGP>
4.42

>  <JCHEM_LOGP>
10.276531254333333

>  <ALOGPS_LOGS>
-2.54

>  <JCHEM_MASS>
2805.9045

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
6.420520250012984

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.850512066828307

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922756078

>  <JCHEM_POLAR_SURFACE_AREA>
1310.5400000000006

>  <JCHEM_REFRACTIVITY>
635.1137000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
13

>  <ALOGPS_SOLUBILITY>
8.14e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-20-yl 3-{[(1R.2S.19R.20S.22R)-20-[(3-{[(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxyphenyl)carbonyloxy]-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxybenzoate

>  <IUPAC_name>
(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0².¹?.0?.¹?.0¹¹.¹?.0²?.³¹.0³².³?]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-20-yl 3-{[(1R.2S.19R.20S.22R)-20-(3-{[(1R.2S.19R.20S.22R)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-(3.4.5-trihydroxybenzoyloxy)-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0².¹?.0?.¹?.0¹¹.¹?.0²?.³¹.0³².³?]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxybenzoyloxy)-7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0².¹?.0?.¹?.0¹¹.¹?.0²?.³¹.0³².³?]nonatriaconta-5.7.9.11.13.15.26.28.30.32.34.36-dodecaen-36-yl]oxy}-4.5-dihydroxybenzoate

>  <mass>
2805.90

>  <empirical_formula>
C123H80O78

>  <atomic_composition_%w>
C (52.65%) - H (2.87%) - O (44.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
792.76

>  <H_bonds_acceptors>
61

>  <H_bonds_donors>
43

>  <logP>
10.28

>  <topological_PSA>
1310.54

>  <molecular_polarizability>
249.81

>  <molecular_polarizability_avg>
252.71

>  <rotatable_bonds>
13

>  <SMILES_format>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(O)C(O)=C(O)C=C3C(=O)OC[C@@]3([H])O[C@@]([H])(OC(=O)C5=CC(O)=C(O)C(OC6=C7C(=C(O)C(O)=C6O)C6=C(O)C(O)=C(O)C=C6C(=O)OC[C@@]6([H])O[C@@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@]8([H])OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]6([H])OC7=O)=C5)[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]3([H])OC4=O)=C1)O2

>  <logD>
0.00	10.28
1.00	10.28
2.00	10.28
3.00	10.28
4.00	10.27
5.00	10.22
6.00	9.81
7.00	8.32
8.00	5.54
9.00	1.82
10.00	-1.34
11.00	-3.48
12.00	-5.19
13.00	-6.02
14.00	-6.18

>  <Balaba_index>
0.51

>  <Harary_index>
1958.02

>  <hyper_Wiener_index>
4654800

>  <Platt_index>
792

>  <Randic_index>
100.06

>  <Szeged_index>
681244

>  <Wiener_index>
369071

>  <Wiener_polarity>
457

>  <vdwaals_surface_area>
3033.52

>  <Accessible_Surface_Area>
2407.79

>  <ASA_positive>
1493.51

>  <ASA_negative>
914.28

>  <ASA_hydrophobic>
820.87

>  <ASA_polar>
1586.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.02
5.00	-0.15
6.00	-1.14
7.00	-3.94
8.00	-8.91
9.00	-15.19
10.00	-20.67
11.00	-27.78
12.00	-35.41
13.00	-40.47
14.00	-42.51

>  <isoelectric_point>
1.01

>  <H_bonds_acceptors_multiplicity>
122

>  <H_bonds_donors_multiplicity>
43

>  <H_bonds_accep_avg_multiplicity>
0.00	122.00
1.00	122.00
2.00	122.00
3.00	122.00
4.00	122.01
5.00	122.13
6.00	122.86
7.00	124.23
8.00	126.27
9.00	127.81
10.00	128.65
11.00	129.67
12.00	129.96
13.00	130.00
14.00	130.00

>  <H_bonds_donor_avg_multiplicity>
0.00	43.00
1.00	43.00
2.00	43.00
3.00	43.00
4.00	42.99
5.00	42.87
6.00	42.14
7.00	40.77
8.00	38.73
9.00	37.19
10.00	36.35
11.00	35.33
12.00	35.04
13.00	35.00
14.00	35.00

>  <refractivity>
635.11

>  <resonant_structures>
200

>  <number_of_bonds>
304

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
134

>  <aromatic_bonds>
90

>  <chain_bonds>
71

>  <number_of_ring_bonds>
153

>  <number_of_atoms>
281

>  <aliphatic_atoms>
111

>  <aliphatic_rings>
9

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
9

>  <hetero_aliphatic_rings>
9

>  <aromatic_atoms>
90

>  <aromatic_rings>
15

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
15

>  <C_aromatic_rings>
15

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
66

>  <cyclomatic_num>
24

>  <C_rings>
15

>  <atom_in_ring>
135

>  <number_of_rings>
24

>  <atoms_in_rings>
1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;2;2;2;2;1;1;1;1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;1;0;1;0;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;2;2;2;2;1;1;1;1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;1;0;1;0;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;2;2;2;2;1;1;1;1;1;1;2;2;1;2;1;1;1;1;2;0;0;0;0;0;0;1;1;1;0;1;0;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
18

>  <ring_systems>
18

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
21

>  <hetero_rings>
9

>  <largest_ring_size>
11

>  <largest_ring_system_size>
7

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
456.69

>  <maximal_proj_radius>
23.58

>  <minimal_proj_area>
240.45

>  <minimal_proj_radius>
11.38

$$$$
16131123
  Mrv0541 05091616212D          

134148  0  0  1  0            999 V2000
    6.0664   -1.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -3.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555   -3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -1.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -3.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3507   -5.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -6.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -6.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -5.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209   -7.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000446

>  <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C3OC4=C(OC3=C2)C(O)=C2C(=C4)C(=O)O\C=C\OC(OC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C(=C4C(O)=O)C4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3COC(=O)C3=CC(O)=C(O)C(O)=C23)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C82H54O52/c83-14-36-67-64(109)70(132-80(121)23-12-31(90)53(98)59(104)43(23)41-21(78(119)130-67)10-29(88)51(96)57(41)102)82(129-36)134-74(115)17-4-32(91)65-34(6-17)127-66-35(126-65)13-24-44(61(66)106)39-19(8-27(86)49(94)55(39)100)76(117)124-15-37-68(131-79(120)22-11-30(89)52(97)58(103)42(22)40-20(77(118)128-37)9-28(87)50(95)56(40)101)81(123-2-1-122-75(24)116)133-73(114)16-3-25(84)47(92)33(5-16)125-69-46(72(112)113)45(60(105)62(107)63(69)108)38-18(71(110)111)7-26(85)48(93)54(38)99/h1-13.36-37.64.67-68.70.81-109H.14-15H2.(H.110.111)(H.112.113)/b2-1+

>  <INCHI_KEY>
InChIKey=NBUYFBLGWAUSQK-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
41

>  <JCHEM_AVERAGE_POLARIZABILITY>
167.63755217567214

>  <JCHEM_DONOR_COUNT>
29

>  <JCHEM_EXACT_MASS>
1870.158112072

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C82H54O52

>  <JCHEM_IUPAC>
2-(6-carboxy-2.3.4-trihydroxyphenyl)-6-[5-({[17-({[6.7.8.11.12.13.22-heptahydroxy-21-(hydroxymethyl)-3.16-dioxo-2.17.20-trioxatetracyclo[16.3.1.0^{4.9}.0^{10.15}]docosa-4(9).5.7.10(15).11.13-hexaen-19-yl]oxy}carbonyl)-7.8.9.12.19.36.37.38.41.42.43-undecahydroxy-4.25.33.46-tetraoxo-3.14.21.26.29.32.47-heptaoxaoctacyclo[29.16.0.0^{5.10}.0^{11.24}.0^{13.22}.0^{15.20}.0^{34.39}.0^{40.45}]heptatetraconta-5(10).6.8.11.13(22).15(20).16.18.23.27.34(39).35.37.40(45).41.43-hexadecaen-30-yl]oxy}carbonyl)-2.3-dihydroxyphenoxy]-3.4.5-trihydroxybenzoic acid

>  <ALOGPS_LOGP>
4.25

>  <JCHEM_LOGP>
5.972942674666666

>  <ALOGPS_LOGS>
-3.26

>  <JCHEM_MASS>
1871.275

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

>  <JCHEM_PKA>
3.6356494018013437

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8571412617223464

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.413599097436578

>  <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

>  <JCHEM_REFRACTIVITY>
425.4410999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(6-carboxy-2.3.4-trihydroxyphenyl)-6-[5-({[17-({[6.7.8.11.12.13.22-heptahydroxy-21-(hydroxymethyl)-3.16-dioxo-2.17.20-trioxatetracyclo[16.3.1.0^{4.9}.0^{10.15}]docosa-4(9).5.7.10(15).11.13-hexaen-19-yl]oxy}carbonyl)-7.8.9.12.19.36.37.38.41.42.43-undecahydroxy-4.25.33.46-tetraoxo-3.14.21.26.29.32.47-heptaoxaoctacyclo[29.16.0.0^{5.10}.0^{11.24}.0^{13.22}.0^{15.20}.0^{34.39}.0^{40.45}]heptatetraconta-5(10).6.8.11.13(22).15(20).16.18.23.27.34(39).35.37.40(45).41.43-hexadecaen-30-yl]oxy}carbonyl)-2.3-dihydroxyphenoxy]-3.4.5-trihydroxybenzoic acid

>  <IUPAC_name>
2-(6-carboxy-2.3.4-trihydroxyphenyl)-6-[5-({[(27E)-17-({[6.7.8.11.12.13.22-heptahydroxy-21-(hydroxymethyl)-3.16-dioxo-2.17.20-trioxatetracyclo[16.3.1.0?.?.0¹?.¹?]docosa-4.6.8.10.12.14-hexaen-19-yl]oxy}carbonyl)-7.8.9.12.19.36.37.38.41.42.43-undecahydroxy-4.25.33.46-tetraoxo-3.14.21.26.29.32.47-heptaoxaoctacyclo[29.16.0.0?.¹?.0¹¹.²?.0¹³.²².0¹?.²?.0³?.³?.0??.??]heptatetraconta-5.7.9.11.13(22).15.17.19.23.27.34.36.38.40.42.44-hexadecaen-30-yl]oxy}carbonyl)-2.3-dihydroxyphenoxy]-3.4.5-trihydroxybenzoic acid

>  <mass>
1871.28

>  <empirical_formula>
C82H54O52

>  <atomic_composition_%w>
C (52.63%) - H (2.91%) - O (44.46%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
641.23

>  <H_bonds_acceptors>
41

>  <H_bonds_donors>
29

>  <logP>
5.97

>  <topological_PSA>
877.36

>  <molecular_polarizability>
166.97

>  <molecular_polarizability_avg>
164.68

>  <rotatable_bonds>
11

>  <SMILES_format>
OCC1OC(OC(=O)C2=CC3=C(OC4=C(O3)C(O)=C3C(=C4)C(=O)O\C=C\OC(OC(=O)C4=CC(OC5=C(C(O)=O)C(=C(O)C(O)=C5O)C5=C(C=C(O)C(O)=C5O)C(O)=O)=C(O)C(O)=C4)C4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)OC4COC(=O)C4=C3C(O)=C(O)C(O)=C4)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC1C2O

>  <logD>
0.00	5.97
1.00	5.97
2.00	5.92
3.00	5.54
4.00	4.30
5.00	2.45
6.00	0.49
7.00	-1.53
8.00	-4.28
9.00	-7.85
10.00	-10.45
11.00	-11.71
12.00	-12.62
13.00	-13.15
14.00	-13.27

>  <Balaba_index>
0.70

>  <Harary_index>
1067.84

>  <hyper_Wiener_index>
1436356

>  <Platt_index>
458

>  <Randic_index>
63.17

>  <Szeged_index>
254018

>  <Wiener_index>
134913

>  <Wiener_polarity>
294

>  <vdwaals_surface_area>
2032.25

>  <Accessible_Surface_Area>
1534.93

>  <ASA_positive>
950.88

>  <ASA_negative>
584.05

>  <ASA_hydrophobic>
509.63

>  <ASA_polar>
1025.30

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.14
3.00	-0.77
4.00	-1.64
5.00	-2.02
6.00	-2.61
7.00	-5.11
8.00	-9.77
9.00	-14.30
10.00	-18.01
11.00	-22.22
12.00	-25.48
13.00	-27.33
14.00	-28.11

>  <H_bonds_acceptors_multiplicity>
82

>  <H_bonds_donors_multiplicity>
29

>  <H_bonds_accep_avg_multiplicity>
0.00	82.00
1.00	82.01
2.00	82.13
3.00	82.75
4.00	83.67
5.00	83.99
6.00	84.28
7.00	85.49
8.00	87.50
9.00	88.78
10.00	89.20
11.00	89.74
12.00	89.97
13.00	90.00
14.00	90.00

>  <H_bonds_donor_avg_multiplicity>
0.00	29.00
1.00	28.99
2.00	28.87
3.00	28.25
4.00	27.33
5.00	27.01
6.00	26.72
7.00	25.51
8.00	23.50
9.00	22.22
10.00	21.80
11.00	21.26
12.00	21.03
13.00	21.00
14.00	21.00

>  <refractivity>
425.44

>  <resonant_structures>
200

>  <number_of_bonds>
202

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
88

>  <aromatic_bonds>
60

>  <chain_bonds>
51

>  <number_of_ring_bonds>
97

>  <number_of_atoms>
188

>  <aliphatic_atoms>
74

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
60

>  <aromatic_rings>
10

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
10

>  <C_aromatic_rings>
10

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
47

>  <cyclomatic_num>
15

>  <C_rings>
10

>  <atom_in_ring>
87

>  <number_of_rings>
15

>  <atoms_in_rings>
1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;1;1;0;0;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;2;2;2;1;1;0;1;1;2;2;0;2;2;1;1;1;1;1;1;1;1;1;1;1;2;1;2;2;2;1;2;1;2;2;2;2;1;1;2;1;1;1;1;2;2;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
12

>  <ring_systems>
10

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
12

>  <hetero_rings>
5

>  <largest_ring_size>
15

>  <largest_ring_system_size>
8

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
8

>  <stereogenic_tetrahedral_atoms>
8

>  <maximal_proj_area>
284.75

>  <maximal_proj_radius>
13.84

>  <minimal_proj_area>
192.41

>  <minimal_proj_radius>
9.96

$$$$
PE000447
  Mrv0541 05091616232D          

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   -7.6051   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7788   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3661   -3.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
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110111  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000447

>  <SMILES>
OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9.28-29.52-55.57-58.67-93H.10-11H2

>  <INCHI_KEY>
InChIKey=GMFLQAPBSLUKQB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
35

>  <JCHEM_AVERAGE_POLARIZABILITY>
137.40788349340542

>  <JCHEM_DONOR_COUNT>
25

>  <JCHEM_EXACT_MASS>
1568.151844904

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C68H48O44

>  <JCHEM_IUPAC>
3.4.5.11.12.21.22.23-octahydroxy-8.18-dioxo-9.14.17-trioxatetracyclo[17.4.0.0^{2.7}.0^{10.15}]tricosa-1(19).2(7).3.5.20.22-hexaen-13-yl 3-({7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11(16).12.14.26.28.30.32.34.36-dodecaen-36-yl}oxy)-4.5-dihydroxybenzoate

>  <ALOGPS_LOGP>
3.70

>  <JCHEM_LOGP>
4.464297959999999

>  <ALOGPS_LOGS>
-2.82

>  <JCHEM_MASS>
1569.0823

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
7.169679540004284

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.127314111384028

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.413861922750532

>  <JCHEM_POLAR_SURFACE_AREA>
743.8400000000004

>  <JCHEM_REFRACTIVITY>
353.40089999999975

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.37e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5.11.12.21.22.23-octahydroxy-8.18-dioxo-9.14.17-trioxatetracyclo[17.4.0.0^{2.7}.0^{10.15}]tricosa-1(19).2(7).3.5.20.22-hexaen-13-yl 3-({7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0^{2.19}.0^{5.10}.0^{11.16}.0^{26.31}.0^{32.37}]nonatriaconta-5.7.9.11(16).12.14.26.28.30.32.34.36-dodecaen-36-yl}oxy)-4.5-dihydroxybenzoate

>  <IUPAC_name>
3.4.5.11.12.21.22.23-octahydroxy-8.18-dioxo-9.14.17-trioxatetracyclo[17.4.0.0².?.0¹?.¹?]tricosa-1(19).2(7).3.5.20.22-hexaen-13-yl 3-{[7.8.9.12.13.14.28.29.30.33.34.35-dodecahydroxy-4.17.25.38-tetraoxo-20-(3.4.5-trihydroxybenzoyloxy)-3.18.21.24.39-pentaoxaheptacyclo[20.17.0.0².¹?.0?.¹?.0¹¹.¹?.0²?.³¹.0³².³?]nonatriaconta-5.7.9.11(16).12.14.26(31).27.29.32(37).33.35-dodecaen-36-yl]oxy}-4.5-dihydroxybenzoate

>  <mass>
1569.08

>  <empirical_formula>
C68H48O44

>  <atomic_composition_%w>
C (52.05%) - H (3.08%) - O (44.87%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
556.25

>  <H_bonds_acceptors>
35

>  <H_bonds_donors>
25

>  <logP>
4.46

>  <topological_PSA>
743.84

>  <molecular_polarizability>
139.21

>  <molecular_polarizability_avg>
137.22

>  <rotatable_bonds>
8

>  <SMILES_format>
OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(O)C(O)=C(O)C=C2C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(O)C(O)=C(O)C=C5C(=O)OC4C2OC3=O)=C1

>  <logD>
0.00	4.46
1.00	4.46
2.00	4.46
3.00	4.46
4.00	4.46
5.00	4.41
6.00	4.10
7.00	3.12
8.00	0.91
9.00	-3.04
10.00	-6.93
11.00	-9.33
12.00	-10.96
13.00	-11.82
14.00	-12.04

>  <Balaba_index>
0.75

>  <Harary_index>
850.47

>  <hyper_Wiener_index>
695861

>  <Platt_index>
386

>  <Randic_index>
52.72

>  <Szeged_index>
143951

>  <Wiener_index>
78561

>  <Wiener_polarity>
248

>  <vdwaals_surface_area>
1726.30

>  <Accessible_Surface_Area>
1287.97

>  <ASA_positive>
783.23

>  <ASA_negative>
504.73

>  <ASA_hydrophobic>
421.97

>  <ASA_polar>
866.00

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.14
6.00	-0.77
7.00	-2.34
8.00	-5.35
9.00	-9.11
10.00	-11.82
11.00	-14.82
12.00	-19.38
13.00	-22.89
14.00	-24.43

>  <isoelectric_point>
1.18

>  <H_bonds_acceptors_multiplicity>
70

>  <H_bonds_donors_multiplicity>
25

>  <H_bonds_accep_avg_multiplicity>
0.00	70.00
1.00	70.00
2.00	70.00
3.00	70.00
4.00	70.01
5.00	70.11
6.00	70.61
7.00	71.52
8.00	73.76
9.00	75.75
10.00	76.72
11.00	77.57
12.00	77.94
13.00	77.99
14.00	78.00

>  <H_bonds_donor_avg_multiplicity>
0.00	25.00
1.00	25.00
2.00	25.00
3.00	25.00
4.00	24.99
5.00	24.89
6.00	24.39
7.00	23.48
8.00	21.24
9.00	19.25
10.00	18.28
11.00	17.43
12.00	17.06
13.00	17.01
14.00	17.00

>  <refractivity>
353.40

>  <resonant_structures>
200

>  <number_of_bonds>
172

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
76

>  <aromatic_bonds>
48

>  <chain_bonds>
41

>  <number_of_ring_bonds>
83

>  <number_of_atoms>
160

>  <aliphatic_atoms>
64

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
5

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
48

>  <aromatic_rings>
8

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
8

>  <C_aromatic_rings>
8

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
38

>  <cyclomatic_num>
13

>  <C_rings>
8

>  <atom_in_ring>
74

>  <number_of_rings>
13

>  <atoms_in_rings>
0;1;1;1;2;2;1;0;0;1;2;2;1;0;1;1;1;1;1;1;0;0;1;1;0;0;1;1;1;2;1;1;0;0;0;0;0;1;1;2;2;2;1;1;0;0;1;1;1;1;1;0;1;0;1;1;0;0;1;1;2;2;1;1;0;0;0;0;0;1;1;2;1;1;1;0;0;1;1;2;1;1;0;0;1;1;2;2;2;2;1;1;0;0;1;1;0;0;1;2;2;1;0;0;1;1;0;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
10

>  <ring_systems>
7

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
11

>  <hetero_rings>
5

>  <largest_ring_size>
11

>  <largest_ring_system_size>
7

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
245.66

>  <maximal_proj_radius>
11.24

>  <minimal_proj_area>
156.48

>  <minimal_proj_radius>
9.06

$$$$
16129869
  Mrv0541 05091616242D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000449

>  <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

>  <INCHI_IDENTIFIER>
InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4.14.37.40-41.48-64.71H.5H2

>  <INCHI_KEY>
InChIKey=ZJVUMAFASBFUBG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
24

>  <JCHEM_AVERAGE_POLARIZABILITY>
95.95073005569071

>  <JCHEM_DONOR_COUNT>
17

>  <JCHEM_EXACT_MASS>
1084.066539556

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C48H28O30

>  <JCHEM_IUPAC>
6.7.8.11.12.23.24.27.28.29.37.43.44.45.48.49.50-heptadecahydroxy-2.14.21.33.36.39.54-heptaoxaundecacyclo[33.20.0.0^{4.9}.0^{10.19}.0^{13.18}.0^{16.25}.0^{17.22}.0^{26.31}.0^{38.55}.0^{41.46}.0^{47.52}]pentapentaconta-4(9).5.7.10.12.16.18.22.24.26(31).27.29.41(46).42.44.47(52).48.50-octadecaene-3.15.20.32.40.53-hexone

>  <ALOGPS_LOGP>
3.24

>  <JCHEM_LOGP>
3.943737372666667

>  <ALOGPS_LOGS>
-2.72

>  <JCHEM_MASS>
1084.7179

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.794990242868699

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.117691283439965

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.815470939648848

>  <JCHEM_POLAR_SURFACE_AREA>
510.9400000000001

>  <JCHEM_REFRACTIVITY>
246.8243999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
2.06e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6.7.8.11.12.23.24.27.28.29.37.43.44.45.48.49.50-heptadecahydroxy-2.14.21.33.36.39.54-heptaoxaundecacyclo[33.20.0.0^{4.9}.0^{10.19}.0^{13.18}.0^{16.25}.0^{17.22}.0^{26.31}.0^{38.55}.0^{41.46}.0^{47.52}]pentapentaconta-4(9).5.7.10.12.16.18.22.24.26(31).27.29.41(46).42.44.47(52).48.50-octadecaene-3.15.20.32.40.53-hexone

>  <IUPAC_name>
6.7.8.11.12.23.24.27.28.29.37.43.44.45.48.49.50-heptadecahydroxy-2.14.21.33.36.39.54-heptaoxaundecacyclo[33.20.0.0?.?.0¹?.¹?.0¹³.¹?.0¹?.²?.0¹?.²².0²?.³¹.0³?.??.0?¹.??.0??.?²]pentapentaconta-4.6.8.10.12.16.18.22.24.26.28.30.41.43.45.47.49.51-octadecaene-3.15.20.32.40.53-hexone

>  <mass>
1084.72

>  <empirical_formula>
C48H28O30

>  <atomic_composition_%w>
C (53.15%) - H (2.6%) - O (44.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
309.09

>  <H_bonds_acceptors>
24

>  <H_bonds_donors>
17

>  <logP>
3.94

>  <topological_PSA>
510.94

>  <molecular_polarizability>
98.25

>  <molecular_polarizability_avg>
95.94

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC12

>  <logD>
0.00	3.94
1.00	3.94
2.00	3.94
3.00	3.94
4.00	3.91
5.00	3.67
6.00	2.64
7.00	0.92
8.00	-1.07
9.00	-4.10
10.00	-7.09
11.00	-8.38
12.00	-9.18
13.00	-10.68
14.00	-12.02

>  <Balaba_index>
1.01

>  <Harary_index>
548.59

>  <hyper_Wiener_index>
142974

>  <Platt_index>
282

>  <Randic_index>
36.76

>  <Szeged_index>
62661

>  <Wiener_index>
25045

>  <Wiener_polarity>
186

>  <vdwaals_surface_area>
1139.99

>  <Accessible_Surface_Area>
879.73

>  <ASA_positive>
520.86

>  <ASA_negative>
358.86

>  <ASA_hydrophobic>
254.82

>  <ASA_polar>
624.90

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.01
4.00	-0.09
5.00	-0.58
6.00	-1.61
7.00	-2.87
8.00	-6.02
9.00	-9.30
10.00	-10.84
11.00	-11.98
12.00	-14.24
13.00	-16.22
14.00	-16.89

>  <isoelectric_point>
0.61

>  <H_bonds_acceptors_multiplicity>
48

>  <H_bonds_donors_multiplicity>
17

>  <H_bonds_accep_avg_multiplicity>
0.00	48.00
1.00	48.00
2.00	48.00
3.00	48.01
4.00	48.07
5.00	48.53
6.00	49.57
7.00	50.29
8.00	51.94
9.00	53.62
10.00	53.98
11.00	54.23
12.00	55.13
13.00	55.86
14.00	55.98

>  <H_bonds_donor_avg_multiplicity>
0.00	17.00
1.00	17.00
2.00	17.00
3.00	16.99
4.00	16.93
5.00	16.47
6.00	15.43
7.00	14.71
8.00	13.06
9.00	11.38
10.00	11.02
11.00	10.77
12.00	9.87
13.00	9.14
14.00	9.02

>  <refractivity>
246.82

>  <resonant_structures>
200

>  <number_of_bonds>
116

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
45

>  <aromatic_bonds>
43

>  <chain_bonds>
23

>  <number_of_ring_bonds>
65

>  <number_of_atoms>
106

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
3

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
40

>  <aromatic_rings>
8

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
8

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
23

>  <cyclomatic_num>
11

>  <C_rings>
6

>  <atom_in_ring>
55

>  <number_of_rings>
11

>  <atoms_in_rings>
1;1;1;1;0;1;0;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;2;2;2;2;1;1;1;1;1;2;2;2;2;2;2;4;2;4;3;1;3;2;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
9

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
11

>  <hetero_rings>
5

>  <largest_ring_size>
17

>  <largest_ring_system_size>
11

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
11

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
221.05

>  <maximal_proj_radius>
10.83

>  <minimal_proj_area>
114.42

>  <minimal_proj_radius>
8.75

$$$$
PE000450
  Mrv0541 05091616262D          

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  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000450

>  <SMILES>
OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2.9.21.29-36H

>  <INCHI_KEY>
InChIKey=FMQVGTFRDKFGPD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.04228750502739

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
604.012534336

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H12O16

>  <JCHEM_IUPAC>
4.5.6.12.19.20.21.27-octahydroxy-10.14.25.29-tetraoxaoctacyclo[14.14.2.0^{2.11}.0^{3.8}.0^{13.31}.0^{17.26}.0^{18.23}.0^{28.32}]dotriaconta-1(31).2(11).3.5.7.12.16(32).18(23).19.21.27-undecaene-9.15.24.30-tetrone

>  <ALOGPS_LOGP>
2.77

>  <JCHEM_LOGP>
1.3308330723333328

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
604.3853

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
6.937276141614091

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.245919152954201

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.8765908031546354

>  <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

>  <JCHEM_REFRACTIVITY>
140.8462

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
6.41e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4.5.6.12.19.20.21.27-octahydroxy-10.14.25.29-tetraoxaoctacyclo[14.14.2.0^{2.11}.0^{3.8}.0^{13.31}.0^{17.26}.0^{18.23}.0^{28.32}]dotriaconta-1(31).2(11).3.5.7.12.16(32).18(23).19.21.27-undecaene-9.15.24.30-tetrone

>  <IUPAC_name>
4.5.6.12.19.20.21.27-octahydroxy-10.14.25.29-tetraoxaoctacyclo[14.14.2.0².¹¹.0³.?.0¹³.³¹.0¹?.²?.0¹?.²³.0²?.³²]dotriaconta-1(31).2(11).3(8).4.6.12.16(32).18(23).19.21.27-undecaene-9.15.24.30-tetrone

>  <mass>
604.39

>  <empirical_formula>
C28H12O16

>  <atomic_composition_%w>
C (55.64%) - H (2%) - O (42.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
226.17

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
1.33

>  <topological_PSA>
267.04

>  <molecular_polarizability>
53.47

>  <molecular_polarizability_avg>
54.16

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C6=CC(O)=C(O)C(O)=C56)=C(O)C5=C4C2=C3C(=O)O5)C(O)=C1O

>  <logD>
0.00	1.33
1.00	1.33
2.00	1.33
3.00	1.31
4.00	1.14
5.00	0.50
6.00	-0.47
7.00	-1.72
8.00	-3.59
9.00	-6.26
10.00	-9.02
11.00	-10.89
12.00	-11.99
13.00	-12.71
14.00	-13.83

>  <Balaba_index>
1.08

>  <Harary_index>
239.82

>  <hyper_Wiener_index>
24059

>  <Platt_index>
168

>  <Randic_index>
20.83

>  <Szeged_index>
13986

>  <Wiener_index>
5602

>  <Wiener_polarity>
108

>  <vdwaals_surface_area>
587.47

>  <Accessible_Surface_Area>
568.74

>  <ASA_positive>
305.25

>  <ASA_negative>
263.48

>  <ASA_hydrophobic>
155.62

>  <ASA_polar>
413.11

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.05
4.00	-0.36
5.00	-0.87
6.00	-1.12
7.00	-1.82
8.00	-3.26
9.00	-4.53
10.00	-5.01
11.00	-5.52
12.00	-6.56
13.00	-7.59
14.00	-7.95

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.01
3.00	24.05
4.00	24.36
5.00	24.86
6.00	25.09
7.00	25.67
8.00	26.97
9.00	28.49
10.00	29.26
11.00	29.83
12.00	30.05
13.00	30.53
14.00	31.55

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	7.99
3.00	7.95
4.00	7.64
5.00	7.14
6.00	6.91
7.00	6.33
8.00	5.03
9.00	3.51
10.00	2.74
11.00	2.17
12.00	1.95
13.00	1.47
14.00	0.45

>  <refractivity>
140.85

>  <resonant_structures>
200

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
31

>  <chain_bonds>
12

>  <number_of_ring_bonds>
39

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
27

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
5

>  <hetero_aromatic_rings>
3

>  <chain_atoms>
12

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
32

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;2;1;1;2;2;1;2;3;2;1;3;2;1;2;2;2;1;1;1;2;2;1;1;1;1;1;1;0;0;0;1;1;0;2;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
8

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
8

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
8

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
129.96

>  <maximal_proj_radius>
9.72

>  <minimal_proj_area>
58.51

>  <minimal_proj_radius>
5.34

$$$$
16133892
  Mrv0541 05091616282D          

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   14.2393    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -7.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -6.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 47  2  1  6  0  0  0
  2 53  1  0  0  0  0
 48  3  1  1  0  0  0
  3 54  1  0  0  0  0
 49  4  1  1  0  0  0
  4 55  1  0  0  0  0
 51  5  1  6  0  0  0
  5 56  1  0  0  0  0
  6 52  1  0  0  0  0
  6 60  1  0  0  0  0
  7 53  2  0  0  0  0
  8 54  2  0  0  0  0
  9 55  2  0  0  0  0
 10 56  2  0  0  0  0
 11 60  2  0  0  0  0
 12 71  1  0  0  0  0
 12 88  1  0  0  0  0
 13 72  1  0  0  0  0
 13 89  1  0  0  0  0
 14 75  1  0  0  0  0
 14 90  1  0  0  0  0
 15 73  1  0  0  0  0
 16 74  1  0  0  0  0
 17 76  1  0  0  0  0
 18 81  1  0  0  0  0
 18 91  1  0  0  0  0
 19 79  1  0  0  0  0
 20 80  1  0  0  0  0
 21 82  1  0  0  0  0
 22 83  1  0  0  0  0
 23 84  1  0  0  0  0
 24 85  1  0  0  0  0
 24 94  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 27 88  2  0  0  0  0
 28 89  2  0  0  0  0
 29 90  2  0  0  0  0
 30 91  2  0  0  0  0
 31 94  2  0  0  0  0
 32106  1  0  0  0  0
 33107  1  0  0  0  0
 34108  1  0  0  0  0
 35109  1  0  0  0  0
 36110  1  0  0  0  0
 37111  1  0  0  0  0
 38114  1  0  0  0  0
 39115  1  0  0  0  0
 40116  1  0  0  0  0
 41117  1  0  0  0  0
 42118  1  0  0  0  0
 43119  1  0  0  0  0
 44120  1  0  0  0  0
 45121  1  0  0  0  0
 46122  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  6  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 56 61  1  0  0  0  0
 57 63  1  0  0  0  0
 57 65  2  0  0  0  0
 58 64  1  0  0  0  0
 58 66  2  0  0  0  0
 59 67  1  0  0  0  0
 59 68  2  0  0  0  0
 60 62  1  0  0  0  0
 61 69  1  0  0  0  0
 61 70  2  0  0  0  0
 62 77  1  0  0  0  0
 62 78  2  0  0  0  0
 63 71  2  0  0  0  0
 64 72  2  0  0  0  0
 65 73  1  0  0  0  0
 66 74  1  0  0  0  0
 67 75  2  0  0  0  0
 68 76  1  0  0  0  0
 69 81  2  0  0  0  0
 70 82  1  0  0  0  0
 71 79  1  0  0  0  0
 72 80  1  0  0  0  0
 73 79  2  0  0  0  0
 74 80  2  0  0  0  0
 75 83  1  0  0  0  0
 76 83  2  0  0  0  0
 77 85  2  0  0  0  0
 78 86  1  0  0  0  0
 81 84  1  0  0  0  0
 82 84  2  0  0  0  0
 85 87  1  0  0  0  0
 86 87  2  0  0  0  0
 88 92  1  0  0  0  0
 89 93  1  0  0  0  0
 90 95  1  0  0  0  0
 91 96  1  0  0  0  0
 92 98  2  0  0  0  0
 92 99  1  0  0  0  0
 93100  2  0  0  0  0
 93101  1  0  0  0  0
 94 97  1  0  0  0  0
 95102  2  0  0  0  0
 95103  1  0  0  0  0
 96104  2  0  0  0  0
 96105  1  0  0  0  0
 97112  2  0  0  0  0
 97113  1  0  0  0  0
 98107  1  0  0  0  0
 99106  2  0  0  0  0
100109  1  0  0  0  0
101108  2  0  0  0  0
102111  1  0  0  0  0
103110  2  0  0  0  0
104117  1  0  0  0  0
105116  2  0  0  0  0
106114  1  0  0  0  0
107114  2  0  0  0  0
108115  1  0  0  0  0
109115  2  0  0  0  0
110118  1  0  0  0  0
111118  2  0  0  0  0
112121  1  0  0  0  0
113120  2  0  0  0  0
116119  1  0  0  0  0
117119  2  0  0  0  0
120122  1  0  0  0  0
121122  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000451

>  <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)C(=O)OC[C@@H]1O[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20.52.63-65.76-101H.21H2/t52-.63-.64+.65-.76+/m0/s1

>  <INCHI_KEY>
InChIKey=LRBQNJMCXXYXIU-QWKBTXIPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
36

>  <JCHEM_AVERAGE_POLARIZABILITY>
149.30619413150782

>  <JCHEM_DONOR_COUNT>
25

>  <JCHEM_EXACT_MASS>
1700.172974276

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C76H52O46

>  <JCHEM_IUPAC>
(2R.3S.4R.5S.6S)-2.3.5-tris({3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-6-[({3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-4-yl 3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]benzoate

>  <ALOGPS_LOGP>
4.73

>  <JCHEM_LOGP>
13.512004047

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
1701.1985

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.059665938059188

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.605963885458599

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.773003704204116

>  <JCHEM_POLAR_SURFACE_AREA>
777.9800000000002

>  <JCHEM_REFRACTIVITY>
393.57039999999984

>  <JCHEM_ROTATABLE_BOND_COUNT>
31

>  <ALOGPS_SOLUBILITY>
4.07e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3S.4R.5S.6S)-2.3.5-tris({3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-6-[({3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)methyl]oxan-4-yl 3.4-dihydroxy-5-[(3.4.5-trihydroxyphenyl)carbonyloxy]benzoate

>  <IUPAC_name>
(2R.3S.4R.5S.6S)-2.3.5-tris[3.4-dihydroxy-5-(3.4.5-trihydroxybenzoyloxy)benzoyloxy]-6-{[3.4-dihydroxy-5-(3.4.5-trihydroxybenzoyloxy)benzoyloxy]methyl}oxan-4-yl 3.4-dihydroxy-5-(3.4.5-trihydroxybenzoyloxy)benzoate

>  <mass>
1701.20

>  <empirical_formula>
C76H52O46

>  <atomic_composition_%w>
C (53.66%) - H (3.08%) - O (43.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
504.67

>  <H_bonds_acceptors>
36

>  <H_bonds_donors>
25

>  <logP>
13.51

>  <topological_PSA>
777.98

>  <molecular_polarizability>
149.96

>  <molecular_polarizability_avg>
152.20

>  <rotatable_bonds>
31

>  <SMILES_format>
OC1=CC(=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C1)C(=O)OC[C@@H]1O[C@H](OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C(O)=C1

>  <logD>
0.00	13.51
1.00	13.51
2.00	13.51
3.00	13.51
4.00	13.51
5.00	13.51
6.00	13.50
7.00	13.41
8.00	12.71
9.00	10.22
10.00	5.58
11.00	0.58
12.00	-2.24
13.00	-2.87
14.00	-2.95

>  <Balaba_index>
0.98

>  <Harary_index>
900.32

>  <hyper_Wiener_index>
827956

>  <Platt_index>
394

>  <Randic_index>
57.35

>  <Szeged_index>
137836

>  <Wiener_index>
97399

>  <Wiener_polarity>
228

>  <vdwaals_surface_area>
1940.55

>  <Accessible_Surface_Area>
1791.40

>  <ASA_positive>
1142.01

>  <ASA_negative>
649.39

>  <ASA_hydrophobic>
692.81

>  <ASA_polar>
1098.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.06
7.00	-0.51
8.00	-2.64
9.00	-7.36
10.00	-12.56
11.00	-15.60
12.00	-19.06
13.00	-22.70
14.00	-24.55

>  <isoelectric_point>
1.79

>  <H_bonds_acceptors_multiplicity>
72

>  <H_bonds_donors_multiplicity>
25

>  <H_bonds_accep_avg_multiplicity>
0.00	72.00
1.00	72.00
2.00	72.00
3.00	72.00
4.00	72.00
5.00	72.00
6.00	72.02
7.00	72.23
8.00	73.45
9.00	75.78
10.00	78.67
11.00	79.83
12.00	79.98
13.00	80.00
14.00	80.00

>  <H_bonds_donor_avg_multiplicity>
0.00	25.00
1.00	25.00
2.00	25.00
3.00	25.00
4.00	25.00
5.00	25.00
6.00	24.98
7.00	24.77
8.00	23.55
9.00	21.22
10.00	18.33
11.00	17.17
12.00	17.02
13.00	17.00
14.00	17.00

>  <refractivity>
393.57

>  <resonant_structures>
200

>  <number_of_bonds>
184

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
72

>  <aromatic_bonds>
60

>  <chain_bonds>
66

>  <number_of_ring_bonds>
66

>  <number_of_atoms>
174

>  <aliphatic_atoms>
62

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
60

>  <aromatic_rings>
10

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
10

>  <C_aromatic_rings>
10

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
56

>  <cyclomatic_num>
11

>  <C_rings>
10

>  <atom_in_ring>
66

>  <number_of_rings>
11

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;1;1;1;0;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;1;1;0;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
11

>  <ring_systems>
11

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
291.07

>  <maximal_proj_radius>
12.59

>  <minimal_proj_area>
184.87

>  <minimal_proj_radius>
10.83

$$$$
322
  Mrv0541 05091616292D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000454

>  <SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6.10H.(H.11.12)/b6-3+

>  <INCHI_KEY>
InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.264607164219083

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
164.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O3

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.74

>  <JCHEM_LOGP>
1.832520938333333

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
164.158

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.514999459959913

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.20224154897257

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
45.0408

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroxycinnamic acid

>  <IUPAC_name>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <mass>
164.16

>  <empirical_formula>
C9H8O3

>  <atomic_composition_%w>
C (65.85%) - H (4.91%) - O (29.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
16.70

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.83

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.81

>  <molecular_polarizability_avg>
16.26

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=CC=C(O)C=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.81
4.00	1.62
5.00	0.97
6.00	0.04
7.00	-0.89
8.00	-1.52
9.00	-1.79
10.00	-2.29
11.00	-3.12
12.00	-3.74
13.00	-3.90
14.00	-3.92

>  <Balaba_index>
2.09

>  <Harary_index>
28.78

>  <hyper_Wiener_index>
611

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
319

>  <Wiener_index>
223

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
216.70

>  <Accessible_Surface_Area>
320.43

>  <ASA_positive>
197.76

>  <ASA_negative>
122.68

>  <ASA_hydrophobic>
190.08

>  <ASA_polar>
130.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.39
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.23
10.00	-1.75
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.06
4.00	6.39
5.00	6.86
6.00	6.98
7.00	7.00
8.00	7.03
9.00	7.23
10.00	7.75
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.94
4.00	1.61
5.00	1.14
6.00	1.02
7.00	1.00
8.00	0.97
9.00	0.77
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.04

>  <resonant_structures>
7

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.25

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
19.53

>  <minimal_proj_radius>
3.51

$$$$
Structure #1
  Mrv0541 05091616302D          

 27 28  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -5.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -7.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -9.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975  -10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -8.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 12  1  6  0  0  0
  1 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  1 25  1  1  0  0  0
  5 26  1  6  0  0  0
  7 27  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000455

>  <SMILES>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C=C2)[C@]1([H])O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23.15(21)22)7-11(18)14(12)20/h1-6.11-12.14.17-18.20.23H.7-8H2.(H.21.22)/b6-3+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=BMRSEYFENKXDIS-OTCYKTEZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.5121369556826

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
338.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O8

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.13

>  <JCHEM_LOGP>
0.03503556366666648

>  <ALOGPS_LOGS>
-1.94

>  <JCHEM_MASS>
338.3093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.3985010684776

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.359492048541407

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
144.52

>  <JCHEM_REFRACTIVITY>
81.25380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.92e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
338.31

>  <empirical_formula>
C16H18O8

>  <atomic_composition_%w>
C (56.8%) - H (5.36%) - O (37.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.02

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
0.04

>  <topological_PSA>
144.52

>  <molecular_polarizability>
31.77

>  <molecular_polarizability_avg>
32.51

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C=C2)[C@]1([H])O)C(O)=O

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.02
3.00	-0.12
4.00	-0.69
5.00	-1.61
6.00	-2.55
7.00	-3.25
8.00	-3.48
9.00	-3.64
10.00	-4.18
11.00	-5.02
12.00	-5.61
13.00	-6.02
14.00	-7.12

>  <Balaba_index>
1.74

>  <Harary_index>
83.50

>  <hyper_Wiener_index>
6025

>  <Platt_index>
90

>  <Randic_index>
12.22

>  <Szeged_index>
2057

>  <Wiener_index>
1475

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
440.20

>  <Accessible_Surface_Area>
456.85

>  <ASA_positive>
319.63

>  <ASA_negative>
137.22

>  <ASA_hydrophobic>
264.16

>  <ASA_polar>
192.69

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.80
11.00	-1.99
12.00	-2.10
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.16

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.04
3.00	14.30
4.00	14.81
5.00	14.98
6.00	15.00
7.00	15.00
8.00	15.04
9.00	15.29
10.00	15.80
11.00	15.98
12.00	16.08
13.00	16.58
14.00	17.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.70
4.00	4.19
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.96
9.00	3.71
10.00	3.20
11.00	3.02
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
81.25

>  <resonant_structures>
21

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
88.03

>  <maximal_proj_radius>
7.81

>  <minimal_proj_area>
46.59

>  <minimal_proj_radius>
4.57

$$$$
5281766
  Mrv0541 05091616312D          

 24 25  0  0  1  0            999 V2000
    3.7935    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2060    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000456

>  <SMILES>
O[C@@H]1CC(O)(C(O)=O)C[C@@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23.15(21)22)8-12(14)19/h1-6.11-12.14.17-19.23H.7-8H2.(H.21.22)/b6-3+/t11-.12-.14?.16?/m1/s1

>  <INCHI_KEY>
InChIKey=XWRHBGVVCOSNKO-OPGYGNEESA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.59458860571897

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
338.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O8

>  <JCHEM_IUPAC>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.12

>  <JCHEM_LOGP>
0.03503556366666648

>  <ALOGPS_LOGS>
-1.98

>  <JCHEM_MASS>
338.3093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.398542859945499

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.401442035671778

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306859

>  <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

>  <JCHEM_REFRACTIVITY>
81.25380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.54e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
338.31

>  <empirical_formula>
C16H18O8

>  <atomic_composition_%w>
C (56.8%) - H (5.36%) - O (37.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
90.17

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
0.04

>  <topological_PSA>
144.52

>  <molecular_polarizability>
31.77

>  <molecular_polarizability_avg>
32.59

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1CC(O)(C[C@@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.02
3.00	-0.11
4.00	-0.66
5.00	-1.57
6.00	-2.52
7.00	-3.23
8.00	-3.48
9.00	-3.64
10.00	-4.18
11.00	-5.02
12.00	-5.59
13.00	-5.86
14.00	-6.70

>  <Balaba_index>
1.71

>  <Harary_index>
83.13

>  <hyper_Wiener_index>
6370

>  <Platt_index>
72

>  <Randic_index>
11.21

>  <Szeged_index>
2123

>  <Wiener_index>
1508

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
439.50

>  <Accessible_Surface_Area>
463.91

>  <ASA_positive>
320.51

>  <ASA_negative>
143.41

>  <ASA_hydrophobic>
264.51

>  <ASA_polar>
199.40

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.28
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.80
11.00	-1.98
12.00	-2.06
13.00	-2.50
14.00	-3.78

>  <isoelectric_point>
0.28

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.04
3.00	14.28
4.00	14.80
5.00	14.98
6.00	15.00
7.00	15.00
8.00	15.04
9.00	15.29
10.00	15.80
11.00	15.98
12.00	16.04
13.00	16.33
14.00	17.48

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.72
4.00	4.20
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.96
9.00	3.71
10.00	3.20
11.00	3.02
12.00	2.96
13.00	2.67
14.00	1.52

>  <refractivity>
81.25

>  <resonant_structures>
21

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
91.38

>  <maximal_proj_radius>
8.14

>  <minimal_proj_area>
45.41

>  <minimal_proj_radius>
4.76

$$$$
689043
  Mrv0541 05091616322D          

 13 13  0  0  0  0            999 V2000
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000457

>  <SMILES>
OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5.10-11H.(H.12.13)/b4-2+

>  <INCHI_KEY>
InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.141507273087647

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
180.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O4

>  <JCHEM_IUPAC>
(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.67

>  <JCHEM_LOGP>
1.5289556166666665

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
180.1574

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.276437669500657

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.6438401388538604

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
47.0217

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
caffeic acid

>  <IUPAC_name>
(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <mass>
180.16

>  <empirical_formula>
C9H8O4

>  <atomic_composition_%w>
C (60%) - H (4.48%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
9.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.53

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.45

>  <molecular_polarizability_avg>
17.14

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.53
1.00	1.53
2.00	1.52
3.00	1.44
4.00	1.01
5.00	0.16
6.00	-0.80
7.00	-1.61
8.00	-1.96
9.00	-2.18
10.00	-2.78
11.00	-3.61
12.00	-4.15
13.00	-4.65
14.00	-5.46

>  <Balaba_index>
2.04

>  <Harary_index>
32.93

>  <hyper_Wiener_index>
748

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
386

>  <Wiener_index>
270

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
225.93

>  <Accessible_Surface_Area>
324.56

>  <ASA_positive>
195.95

>  <ASA_negative>
128.61

>  <ASA_hydrophobic>
159.14

>  <ASA_polar>
165.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.19
4.00	-0.69
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.35
10.00	-1.84
11.00	-2.02
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.02
3.00	8.19
4.00	8.69
5.00	8.96
6.00	9.00
7.00	9.00
8.00	9.05
9.00	9.35
10.00	9.84
11.00	10.00
12.00	10.17
13.00	10.67
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.98
3.00	2.81
4.00	2.31
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.65
10.00	1.16
11.00	1.00
12.00	0.83
13.00	0.33
14.00	0.05

>  <refractivity>
47.02

>  <resonant_structures>
11

>  <number_of_bonds>
21

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.27

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
21.92

>  <minimal_proj_radius>
3.81

$$$$
25245871
  Mrv0541 05091616332D          

 25 26  0  0  1  0            999 V2000
    4.2365   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 12  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  6  0  0  0
 11  4  1  1  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000458

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6.11.13-18.20-22H.7H2.1H3/b5-3+/t11-.13-.14+.15-.16?/m1/s1

>  <INCHI_KEY>
InChIKey=ADHNTNYEJYJUCU-ZSJFXSENSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.748050615423836

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
356.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H20O9

>  <JCHEM_IUPAC>
(3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
-0.44

>  <JCHEM_LOGP>
-0.35988508733333324

>  <ALOGPS_LOGS>
-1.80

>  <JCHEM_MASS>
356.3246

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.316848849184597

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.852013844288805

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852824804

>  <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

>  <JCHEM_REFRACTIVITY>
83.93520000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.59e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
356.32

>  <empirical_formula>
C16H20O9

>  <atomic_composition_%w>
C (53.93%) - H (5.66%) - O (40.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
140.58

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.36

>  <topological_PSA>
145.91

>  <molecular_polarizability>
33.28

>  <molecular_polarizability_avg>
34.75

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1

>  <logD>
0.00	-0.36
1.00	-0.36
2.00	-0.36
3.00	-0.36
4.00	-0.36
5.00	-0.36
6.00	-0.36
7.00	-0.36
8.00	-0.37
9.00	-0.42
10.00	-0.75
11.00	-1.66
12.00	-3.05
13.00	-4.62
14.00	-6.59

>  <Balaba_index>
1.65

>  <Harary_index>
87.87

>  <hyper_Wiener_index>
7226

>  <Platt_index>
72

>  <Randic_index>
11.87

>  <Szeged_index>
2350

>  <Wiener_index>
1684

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
472.84

>  <Accessible_Surface_Area>
536.82

>  <ASA_positive>
395.12

>  <ASA_negative>
141.70

>  <ASA_hydrophobic>
327.34

>  <ASA_polar>
209.48

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.63
11.00	-1.29
12.00	-1.99
13.00	-2.77
14.00	-3.72

>  <isoelectric_point>
3.49

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.01
9.00	16.12
10.00	16.62
11.00	17.27
12.00	17.97
13.00	18.69
14.00	19.52

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.99
9.00	4.88
10.00	4.38
11.00	3.73
12.00	3.03
13.00	2.31
14.00	1.48

>  <refractivity>
83.94

>  <resonant_structures>
11

>  <number_of_bonds>
46

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
100.13

>  <maximal_proj_radius>
8.67

>  <minimal_proj_area>
50.76

>  <minimal_proj_radius>
4.87

$$$$
709
  Mrv0541 05091616342D          

 14 14  0  0  0  0            999 V2000
    3.5220    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  3  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000459

>  <SMILES>
COC1=C(O)C=CC(C=CC(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6.11H.1H3.(H.12.13)/b5-3+

>  <INCHI_KEY>
InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.18010367078505

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
194.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O4

>  <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.58

>  <JCHEM_LOGP>
1.6748496726666668

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
194.184

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.982313122850206

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.967348390034949

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.893961532200874

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
51.504000000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
9.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <mass>
194.18

>  <empirical_formula>
C10H10O4

>  <atomic_composition_%w>
C (61.85%) - H (5.19%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
32.46

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.67

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.35

>  <molecular_polarizability_avg>
19.18

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(C=CC(O)=O)=C1

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.67
3.00	1.63
4.00	1.36
5.00	0.61
6.00	-0.35
7.00	-1.24
8.00	-1.74
9.00	-1.88
10.00	-2.16
11.00	-2.88
12.00	-3.65
13.00	-3.97
14.00	-4.03

>  <Balaba_index>
2.27

>  <Harary_index>
36.81

>  <hyper_Wiener_index>
945

>  <Platt_index>
36

>  <Randic_index>
6.63

>  <Szeged_index>
466

>  <Wiener_index>
330

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
264.42

>  <Accessible_Surface_Area>
378.99

>  <ASA_positive>
257.84

>  <ASA_negative>
121.15

>  <ASA_hydrophobic>
240.57

>  <ASA_polar>
138.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.52
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.09
10.00	-1.51
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.10
4.00	8.52
5.00	8.92
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.09
10.00	9.51
11.00	9.91
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.90
4.00	1.48
5.00	1.08
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.91
10.00	0.49
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
51.50

>  <resonant_structures>
11

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
66.37

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
29.25

>  <minimal_proj_radius>
4.16

$$$$
6440397
  Mrv0541 05091616352D          

 22 22  0  0  1  0            999 V2000
    4.9509    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    2.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000460

>  <SMILES>
O[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5.10-11.14-15.17H.(H.18.19)(H.20.21)/b4-2+/t10-.11-/m1/s1

>  <INCHI_KEY>
InChIKey=SWGKAHCIOQPKFW-JTNORFRNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.693278699373156

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
312.048131982

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O9

>  <JCHEM_IUPAC>
(2R.3R)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <ALOGPS_LOGP>
1.68

>  <JCHEM_LOGP>
0.5979601859999999

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
312.229

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.484001795143949

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9580286110976193

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335

>  <JCHEM_POLAR_SURFACE_AREA>
161.59

>  <JCHEM_REFRACTIVITY>
69.74290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.16e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
caftaric acid

>  <IUPAC_name>
(2R.3R)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <mass>
312.23

>  <empirical_formula>
C13H12O9

>  <atomic_composition_%w>
C (50.01%) - H (3.87%) - O (46.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.59

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
0.60

>  <topological_PSA>
161.59

>  <molecular_polarizability>
27.01

>  <molecular_polarizability_avg>
27.69

>  <rotatable_bonds>
7

>  <SMILES_format>
O[C@H]([C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O

>  <logD>
0.00	0.60
1.00	0.59
2.00	0.55
3.00	0.27
4.00	-0.59
5.00	-2.06
6.00	-3.85
7.00	-5.30
8.00	-6.17
9.00	-6.63
10.00	-7.30
11.00	-8.11
12.00	-8.64
13.00	-9.31
14.00	-10.73

>  <Balaba_index>
2.39

>  <Harary_index>
71.31

>  <hyper_Wiener_index>
4700

>  <Platt_index>
60

>  <Randic_index>
10.22

>  <Szeged_index>
1437

>  <Wiener_index>
1195

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
372.29

>  <Accessible_Surface_Area>
451.14

>  <ASA_positive>
263.48

>  <ASA_negative>
187.66

>  <ASA_hydrophobic>
170.94

>  <ASA_polar>
280.20

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.56
4.00	-1.17
5.00	-1.76
6.00	-1.97
7.00	-2.00
8.00	-2.06
9.00	-2.38
10.00	-2.87
11.00	-3.04
12.00	-3.39
13.00	-4.17
14.00	-4.82

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.10
3.00	16.55
4.00	17.17
5.00	17.76
6.00	17.97
7.00	18.00
8.00	18.06
9.00	18.38
10.00	18.86
11.00	19.01
12.00	19.24
13.00	20.05
14.00	20.80

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.90
3.00	4.45
4.00	3.83
5.00	3.24
6.00	3.03
7.00	3.00
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.76
13.00	0.95
14.00	0.20

>  <refractivity>
69.74

>  <resonant_structures>
99

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
34

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;0;1;0;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
89.00

>  <maximal_proj_radius>
7.42

>  <minimal_proj_area>
40.23

>  <minimal_proj_radius>
4.68

$$$$
5281792
  Mrv0541 05091616362D          

 26 27  0  0  1  0            999 V2000
    4.9509    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 14  2  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000461

>  <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8.16.19-22H.9H2.(H.24.25)/b6-3+/t16-/m1/s1

>  <INCHI_KEY>
InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.55226805013746

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
360.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O8

>  <JCHEM_IUPAC>
(2R)-3-(3.4-dihydroxyphenyl)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.004126281

>  <ALOGPS_LOGS>
-3.95

>  <JCHEM_MASS>
360.3148

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.944066768560225

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1312932183061957

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.28376227950831

>  <JCHEM_POLAR_SURFACE_AREA>
144.52

>  <JCHEM_REFRACTIVITY>
90.95010000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.07e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(R)-rosmarinic acid

>  <IUPAC_name>
(2R)-3-(3.4-dihydroxyphenyl)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

>  <mass>
360.31

>  <empirical_formula>
C18H16O8

>  <atomic_composition_%w>
C (60%) - H (4.48%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
80.69

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
3.00

>  <topological_PSA>
144.52

>  <molecular_polarizability>
34.62

>  <molecular_polarizability_avg>
34.55

>  <rotatable_bonds>
7

>  <SMILES_format>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.00
1.00	3.00
2.00	2.97
3.00	2.76
4.00	2.08
5.00	1.14
6.00	0.22
7.00	-0.37
8.00	-0.55
9.00	-0.91
10.00	-2.14
11.00	-3.79
12.00	-4.85
13.00	-5.85
14.00	-7.47

>  <Balaba_index>
1.74

>  <Harary_index>
91.15

>  <hyper_Wiener_index>
8668

>  <Platt_index>
74

>  <Randic_index>
12.26

>  <Szeged_index>
2527

>  <Wiener_index>
1931

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
457.30

>  <Accessible_Surface_Area>
542.96

>  <ASA_positive>
342.86

>  <ASA_negative>
200.10

>  <ASA_hydrophobic>
284.72

>  <ASA_polar>
258.24

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.42
4.00	-0.88
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.15
9.00	-1.88
10.00	-2.77
11.00	-3.07
12.00	-3.61
13.00	-4.56
14.00	-4.94

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.01
2.00	14.07
3.00	14.42
4.00	14.88
5.00	14.99
6.00	15.00
7.00	15.01
8.00	15.11
9.00	15.72
10.00	16.70
11.00	17.01
12.00	17.35
13.00	18.36
14.00	18.91

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.93
3.00	4.58
4.00	4.12
5.00	4.01
6.00	4.00
7.00	3.99
8.00	3.89
9.00	3.28
10.00	2.30
11.00	1.99
12.00	1.65
13.00	0.64
14.00	0.09

>  <refractivity>
90.95

>  <resonant_structures>
33

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;1;1;1;0;1;1;1;0;1;0;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
91.94

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
52.93

>  <minimal_proj_radius>
5.51

$$$$
11968
  Mrv0541 05091616372D          

 12 12  0  0  0  0            999 V2000
    2.0930   -0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  3  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000462

>  <SMILES>
OC(=O)C=CC1=CC=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6.10H.(H.11.12)/b6-5+

>  <INCHI_KEY>
InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.10837444650257

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
164.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O3

>  <JCHEM_IUPAC>
3-(2-hydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.90

>  <JCHEM_LOGP>
1.832520938333333

>  <ALOGPS_LOGS>
-2.15

>  <JCHEM_MASS>
164.158

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.352922949759328

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.237632594192524

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.04288311541933

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
45.0408

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxycinnamic acid

>  <IUPAC_name>
3-(2-hydroxyphenyl)prop-2-enoic acid

>  <mass>
164.16

>  <empirical_formula>
C9H8O3

>  <atomic_composition_%w>
C (65.85%) - H (4.91%) - O (29.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.33

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.83

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.81

>  <molecular_polarizability_avg>
16.11

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=C(O)C=CC=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.81
4.00	1.63
5.00	1.00
6.00	0.07
7.00	-0.86
8.00	-1.52
9.00	-1.83
10.00	-2.42
11.00	-3.25
12.00	-3.78
13.00	-3.90
14.00	-3.91

>  <Balaba_index>
2.20

>  <Harary_index>
29.14

>  <hyper_Wiener_index>
548

>  <Platt_index>
30

>  <Randic_index>
5.70

>  <Szeged_index>
299

>  <Wiener_index>
213

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
216.13

>  <Accessible_Surface_Area>
315.33

>  <ASA_positive>
188.32

>  <ASA_negative>
127.01

>  <ASA_hydrophobic>
195.40

>  <ASA_polar>
119.93

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.05
4.00	-0.37
5.00	-0.85
6.00	-0.98
7.00	-1.00
8.00	-1.04
9.00	-1.31
10.00	-1.82
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.05
4.00	6.37
5.00	6.85
6.00	6.98
7.00	7.00
8.00	7.04
9.00	7.31
10.00	7.82
11.00	7.98
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.95
4.00	1.63
5.00	1.15
6.00	1.02
7.00	1.00
8.00	0.96
9.00	0.69
10.00	0.18
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.04

>  <resonant_structures>
7

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
57.69

>  <maximal_proj_radius>
5.57

>  <minimal_proj_area>
21.24

>  <minimal_proj_radius>
3.74

$$$$
637541
  Mrv0541 05091616372D          

 12 12  0  0  0  0            999 V2000
    1.6500   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000463

>  <SMILES>
OC(=O)\C=C\C1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6.10H.(H.11.12)/b5-4+

>  <INCHI_KEY>
InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.180682696095715

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
164.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O3

>  <JCHEM_IUPAC>
(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.71

>  <JCHEM_LOGP>
1.832520938333333

>  <ALOGPS_LOGS>
-2.20

>  <JCHEM_MASS>
164.158

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.42942136236343

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.014955066115015

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9719429291949035

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
45.0408

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-coumaric acid

>  <IUPAC_name>
(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid

>  <mass>
164.16

>  <empirical_formula>
C9H8O3

>  <atomic_composition_%w>
C (65.85%) - H (4.91%) - O (29.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
13.27

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.83

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.81

>  <molecular_polarizability_avg>
16.18

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)\C=C\C1=CC(O)=CC=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.79
4.00	1.54
5.00	0.81
6.00	-0.14
7.00	-1.05
8.00	-1.58
9.00	-1.82
10.00	-2.36
11.00	-3.19
12.00	-3.76
13.00	-3.91
14.00	-3.92

>  <Balaba_index>
2.14

>  <Harary_index>
28.92

>  <hyper_Wiener_index>
577

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
309

>  <Wiener_index>
218

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
216.15

>  <Accessible_Surface_Area>
319.17

>  <ASA_positive>
169.41

>  <ASA_negative>
149.76

>  <ASA_hydrophobic>
187.07

>  <ASA_polar>
132.10

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.09
4.00	-0.49
5.00	-0.91
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.27
10.00	-1.79
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.09
4.00	6.49
5.00	6.91
6.00	6.99
7.00	7.00
8.00	7.04
9.00	7.27
10.00	7.79
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.91
4.00	1.51
5.00	1.09
6.00	1.01
7.00	1.00
8.00	0.96
9.00	0.73
10.00	0.21
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.04

>  <resonant_structures>
4

>  <number_of_bonds>
20

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;0;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.78

>  <maximal_proj_radius>
5.56

>  <minimal_proj_area>
22.53

>  <minimal_proj_radius>
3.93

$$$$
10743
  Mrv0541 05091616382D          

 16 16  0  0  0  0            999 V2000
    5.2223    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 12 13  2  3  0  0  0
 13 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000464

>  <SMILES>
COC1=CC(C=CC(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6.14H.1-2H3.(H.12.13)/b4-3+

>  <INCHI_KEY>
InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.153957366336176

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
224.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O5

>  <JCHEM_IUPAC>
3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.63

>  <JCHEM_LOGP>
1.5171784069999998

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
224.21

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.40561872178323

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.806693764961078

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.604716707555859

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
57.9672

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoic acid

>  <mass>
224.21

>  <empirical_formula>
C11H12O5

>  <atomic_composition_%w>
C (58.93%) - H (5.39%) - O (35.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.66

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.52

>  <topological_PSA>
75.99

>  <molecular_polarizability>
21.90

>  <molecular_polarizability_avg>
22.15

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(C=CC(O)=O)=CC(OC)=C1O

>  <logD>
0.00	1.52
1.00	1.52
2.00	1.51
3.00	1.45
4.00	1.11
5.00	0.30
6.00	-0.66
7.00	-1.51
8.00	-1.94
9.00	-2.15
10.00	-2.69
11.00	-3.51
12.00	-4.02
13.00	-4.14
14.00	-4.15

>  <Balaba_index>
2.48

>  <Harary_index>
45.65

>  <hyper_Wiener_index>
1340

>  <Platt_index>
42

>  <Randic_index>
7.58

>  <Szeged_index>
641

>  <Wiener_index>
457

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
312.51

>  <Accessible_Surface_Area>
443.28

>  <ASA_positive>
321.13

>  <ASA_negative>
122.16

>  <ASA_hydrophobic>
294.49

>  <ASA_polar>
148.79

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.13
4.00	-0.61
5.00	-0.94
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.28
10.00	-1.80
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.02
3.00	10.13
4.00	10.61
5.00	10.94
6.00	10.99
7.00	11.00
8.00	11.04
9.00	11.28
10.00	11.80
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.98
3.00	1.87
4.00	1.39
5.00	1.06
6.00	1.01
7.00	1.00
8.00	0.96
9.00	0.72
10.00	0.20
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
57.97

>  <resonant_structures>
11

>  <number_of_bonds>
28

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
28

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
73.30

>  <maximal_proj_radius>
6.35

>  <minimal_proj_area>
35.01

>  <minimal_proj_radius>
4.81

$$$$
PE000465
  Mrv0541 05091616392D          

 23 24  0  0  0  0            999 V2000
    1.0309    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309   -2.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -2.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000465

>  <SMILES>
OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6.10.12-17.19-21H.7H2/b6-3+

>  <INCHI_KEY>
InChIKey=DSNCQKUYZOSARM-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.206298437759024

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
326.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O8

>  <JCHEM_IUPAC>
3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
-0.51

>  <JCHEM_LOGP>
-0.20221382166666657

>  <ALOGPS_LOGS>
-1.60

>  <JCHEM_MASS>
326.2986

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.19635517909541

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.397567602150882

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

>  <JCHEM_POLAR_SURFACE_AREA>
136.68

>  <JCHEM_REFRACTIVITY>
77.47200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.20e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <mass>
326.30

>  <empirical_formula>
C15H18O8

>  <atomic_composition_%w>
C (55.21%) - H (5.56%) - O (39.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
133.66

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
-0.20

>  <topological_PSA>
136.68

>  <molecular_polarizability>
30.72

>  <molecular_polarizability_avg>
32.21

>  <rotatable_bonds>
5

>  <SMILES_format>
OCC1OC(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.20
1.00	-0.20
2.00	-0.20
3.00	-0.20
4.00	-0.20
5.00	-0.20
6.00	-0.20
7.00	-0.20
8.00	-0.22
9.00	-0.35
10.00	-0.89
11.00	-1.75
12.00	-2.50
13.00	-3.48
14.00	-5.21

>  <Balaba_index>
1.76

>  <Harary_index>
77.67

>  <hyper_Wiener_index>
5452

>  <Platt_index>
66

>  <Randic_index>
10.92

>  <Szeged_index>
1884

>  <Wiener_index>
1340

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
423.27

>  <Accessible_Surface_Area>
489.57

>  <ASA_positive>
346.18

>  <ASA_negative>
143.39

>  <ASA_hydrophobic>
290.83

>  <ASA_polar>
198.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.29
10.00	-0.81
11.00	-1.04
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
3.29

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.04
9.00	14.29
10.00	14.81
11.00	15.04
12.00	15.43
13.00	16.29
14.00	17.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.96
9.00	4.71
10.00	4.19
11.00	3.96
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
77.47

>  <resonant_structures>
7

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;1;1;1;0;0;0;0;0;0;1;1;1;0;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
96.23

>  <maximal_proj_radius>
8.12

>  <minimal_proj_area>
46.43

>  <minimal_proj_radius>
5.01

$$$$
5281766
  Mrv0541 05091616402D          

 24 25  0  0  1  0            999 V2000
    3.7935    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2060    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000466

>  <SMILES>
O[C@@H]1CC(O)(C(O)=O)C[C@@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23.15(21)22)8-12(14)19/h1-6.11-12.14.17-19.23H.7-8H2.(H.21.22)/b6-3+/t11-.12-.14?.16?/m1/s1

>  <INCHI_KEY>
InChIKey=XWRHBGVVCOSNKO-OPGYGNEESA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.59458860571897

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
338.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O8

>  <JCHEM_IUPAC>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.12

>  <JCHEM_LOGP>
0.03503556366666648

>  <ALOGPS_LOGS>
-1.98

>  <JCHEM_MASS>
338.3093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.398542859945499

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.401442035671778

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306859

>  <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

>  <JCHEM_REFRACTIVITY>
81.25380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.54e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
338.31

>  <empirical_formula>
C16H18O8

>  <atomic_composition_%w>
C (56.8%) - H (5.36%) - O (37.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
90.17

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
0.04

>  <topological_PSA>
144.52

>  <molecular_polarizability>
31.77

>  <molecular_polarizability_avg>
32.59

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1CC(O)(C[C@@H](O)C1OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.02
3.00	-0.11
4.00	-0.66
5.00	-1.57
6.00	-2.52
7.00	-3.23
8.00	-3.48
9.00	-3.64
10.00	-4.18
11.00	-5.02
12.00	-5.59
13.00	-5.86
14.00	-6.70

>  <Balaba_index>
1.71

>  <Harary_index>
83.13

>  <hyper_Wiener_index>
6370

>  <Platt_index>
72

>  <Randic_index>
11.21

>  <Szeged_index>
2123

>  <Wiener_index>
1508

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
439.50

>  <Accessible_Surface_Area>
463.91

>  <ASA_positive>
320.51

>  <ASA_negative>
143.41

>  <ASA_hydrophobic>
264.51

>  <ASA_polar>
199.40

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.28
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.80
11.00	-1.98
12.00	-2.06
13.00	-2.50
14.00	-3.78

>  <isoelectric_point>
0.28

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.04
3.00	14.28
4.00	14.80
5.00	14.98
6.00	15.00
7.00	15.00
8.00	15.04
9.00	15.29
10.00	15.80
11.00	15.98
12.00	16.04
13.00	16.33
14.00	17.48

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.72
4.00	4.20
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.96
9.00	3.71
10.00	3.20
11.00	3.02
12.00	2.96
13.00	2.67
14.00	1.52

>  <refractivity>
81.25

>  <resonant_structures>
21

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
91.38

>  <maximal_proj_radius>
8.14

>  <minimal_proj_area>
45.41

>  <minimal_proj_radius>
4.76

$$$$
9476
  Mrv0541 05091616412D          

 25 26  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000467

>  <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.39605382244876

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-3-{[3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-3-{[3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.01

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.40

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
449.56

>  <Accessible_Surface_Area>
465.12

>  <ASA_positive>
320.01

>  <ASA_negative>
145.11

>  <ASA_hydrophobic>
234.37

>  <ASA_polar>
230.75

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
92.55

>  <maximal_proj_radius>
7.94

>  <minimal_proj_area>
50.66

>  <minimal_proj_radius>
4.49

$$$$
5281800
  Mrv0541 05091616422D          

 44 47  0  0  1  0            999 V2000
    8.5234    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379    3.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2379    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524    3.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6668    3.5063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6668    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
 17  4  1  1  0  0  0
  4 29  1  0  0  0  0
 22  5  1  6  0  0  0
  5 28  1  0  0  0  0
 18  6  1  1  0  0  0
 21  7  1  6  0  0  0
 23  8  1  6  0  0  0
 24  9  1  1  0  0  0
 10 26  1  0  0  0  0
 11 29  2  0  0  0  0
 12 36  1  0  0  0  0
 13 39  1  0  0  0  0
 14 42  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  6  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 39  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000468

>  <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7.10-11.13.20.22-34.36-39H.8-9.12H2.1H3/b7-4+/t13-.20+.22-.23+.24+.25+.26+.27+.28+.29-/m0/s1

>  <INCHI_KEY>
InChIKey=FBSKJMQYURKNSU-ZLSOWSIRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.62277658277833

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
624.205420482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H36O15

>  <JCHEM_IUPAC>
(2R.3R.4R.5R.6R)-6-[2-(3.4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
1.09

>  <JCHEM_LOGP>
0.8194253603333341

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
624.5871

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.643141763562685

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.010190895814455

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994768

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
148.40309999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
9.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4R.5R.6R)-6-[2-(3.4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2R.3R.4R.5R.6R)-6-[2-(3.4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
624.59

>  <empirical_formula>
C29H36O15

>  <atomic_composition_%w>
C (55.77%) - H (5.81%) - O (38.42%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
283.68

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
0.82

>  <topological_PSA>
245.29

>  <molecular_polarizability>
58.91

>  <molecular_polarizability_avg>
60.77

>  <rotatable_bonds>
11

>  <SMILES_format>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC(O)=C(O)C=C3)O[C@H](CO)[C@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

>  <logD>
0.00	0.82
1.00	0.82
2.00	0.82
3.00	0.82
4.00	0.82
5.00	0.82
6.00	0.82
7.00	0.82
8.00	0.78
9.00	0.48
10.00	-0.68
11.00	-2.37
12.00	-3.82
13.00	-6.16
14.00	-10.26

>  <Balaba_index>
1.36

>  <Harary_index>
202.06

>  <hyper_Wiener_index>
41357

>  <Platt_index>
134

>  <Randic_index>
20.89

>  <Szeged_index>
10500

>  <Wiener_index>
7398

>  <Wiener_polarity>
75

>  <vdwaals_surface_area>
828.65

>  <Accessible_Surface_Area>
807.32

>  <ASA_positive>
567.21

>  <ASA_negative>
240.11

>  <ASA_hydrophobic>
477.79

>  <ASA_polar>
329.54

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.17
9.00	-1.03
10.00	-2.42
11.00	-3.13
12.00	-4.24
13.00	-5.97
14.00	-7.25

>  <isoelectric_point>
3.00

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.01
8.00	28.09
9.00	28.65
10.00	29.66
11.00	30.09
12.00	31.02
13.00	33.31
14.00	34.85

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.99
8.00	8.91
9.00	8.35
10.00	7.34
11.00	6.91
12.00	5.98
13.00	3.69
14.00	2.15

>  <refractivity>
148.40

>  <resonant_structures>
11

>  <number_of_bonds>
83

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
80

>  <aliphatic_atoms>
32

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;0;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
145.53

>  <maximal_proj_radius>
10.85

>  <minimal_proj_area>
80.70

>  <minimal_proj_radius>
5.86

$$$$
5315600
  Mrv0541 05091616432D          

 25 26  0  0  1  0            999 V2000
    4.9509    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3634    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000469

>  <SMILES>
O[C@H]1CC(O)(C[C@@H](O)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24.15(22)23)7-12(14)20/h1-5.11-12.14.17-20.24H.6-7H2.(H.22.23)/b4-2+/t11-.12+.14?.16?

>  <INCHI_KEY>
InChIKey=GYFFKZTYYAFCTR-BKRVHWFXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.68832496080293

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
(3R.5S)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.3.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.06

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.208578519245334

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3907295079782185

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

>  <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.12e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.5S)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.3.5-trihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(3R.5S)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.3.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
111.00

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
32.72

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@H]1CC(O)(C[C@@H](O)C1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.42
4.00	-0.97
5.00	-1.88
6.00	-2.83
7.00	-3.54
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.00
13.00	-6.65
14.00	-8.29

>  <Balaba_index>
1.65

>  <Harary_index>
88.44

>  <hyper_Wiener_index>
7257

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2364

>  <Wiener_index>
1682

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
452.21

>  <Accessible_Surface_Area>
445.07

>  <ASA_positive>
303.23

>  <ASA_negative>
141.84

>  <ASA_hydrophobic>
214.53

>  <ASA_polar>
230.54

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.29
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.04
12.00	-2.40
13.00	-3.34
14.00	-4.76

>  <isoelectric_point>
0.27

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.29
4.00	16.80
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.01
12.00	18.23
13.00	19.03
14.00	20.44

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.71
4.00	5.20
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.99
12.00	3.77
13.00	2.97
14.00	1.56

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
81.60

>  <maximal_proj_radius>
7.11

>  <minimal_proj_area>
50.30

>  <minimal_proj_radius>
4.62

$$$$
PE000470
  Mrv0541 05091616442D          

 21 21  0  0  0  0            999 V2000
    1.4150    1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569    0.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    1.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000470

>  <SMILES>
OC(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6.10-11.14.16H.(H.17.18)(H.19.20)/b6-3+

>  <INCHI_KEY>
InChIKey=INYJZRKTYXTZHP-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.913722975518567

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
296.05321736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O8

>  <JCHEM_IUPAC>
2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <ALOGPS_LOGP>
1.49

>  <JCHEM_LOGP>
0.9015255076666668

>  <ALOGPS_LOGS>
-2.54

>  <JCHEM_MASS>
296.2296

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.630014618327391

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.151380429466035

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.345612995541209

>  <JCHEM_POLAR_SURFACE_AREA>
141.36

>  <JCHEM_REFRACTIVITY>
67.76200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <IUPAC_name>
2-hydroxy-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <mass>
296.23

>  <empirical_formula>
C13H12O8

>  <atomic_composition_%w>
C (52.71%) - H (4.08%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.23

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
0.90

>  <topological_PSA>
141.36

>  <molecular_polarizability>
26.32

>  <molecular_polarizability_avg>
26.91

>  <rotatable_bonds>
7

>  <SMILES_format>
OC(C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O)C(O)=O

>  <logD>
0.00	0.90
1.00	0.90
2.00	0.87
3.00	0.67
4.00	-0.08
5.00	-1.46
6.00	-3.25
7.00	-4.81
8.00	-5.77
9.00	-6.24
10.00	-6.84
11.00	-7.67
12.00	-8.24
13.00	-8.52
14.00	-9.14

>  <Balaba_index>
2.23

>  <Harary_index>
66.23

>  <hyper_Wiener_index>
4085

>  <Platt_index>
56

>  <Randic_index>
9.81

>  <Szeged_index>
1264

>  <Wiener_index>
1060

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
362.76

>  <Accessible_Surface_Area>
450.56

>  <ASA_positive>
264.15

>  <ASA_negative>
186.41

>  <ASA_hydrophobic>
209.24

>  <ASA_polar>
241.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.44
4.00	-1.07
5.00	-1.70
6.00	-1.96
7.00	-2.00
8.00	-2.04
9.00	-2.29
10.00	-2.80
11.00	-2.98
12.00	-3.05
13.00	-3.34
14.00	-3.84

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.01
2.00	14.07
3.00	14.43
4.00	15.07
5.00	15.69
6.00	15.96
7.00	16.00
8.00	16.04
9.00	16.29
10.00	16.80
11.00	16.98
12.00	17.05
13.00	17.34
14.00	17.84

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.93
3.00	3.57
4.00	2.93
5.00	2.31
6.00	2.04
7.00	2.00
8.00	1.96
9.00	1.71
10.00	1.20
11.00	1.02
12.00	0.95
13.00	0.66
14.00	0.16

>  <refractivity>
67.76

>  <resonant_structures>
63

>  <number_of_bonds>
33

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
33

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
81.67

>  <maximal_proj_radius>
7.35

>  <minimal_proj_area>
41.10

>  <minimal_proj_radius>
4.52

$$$$
PE000471
  Mrv0541 05091616462D          

 62 62  0  0  0  0            999 V2000
    0.2947   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8148   -6.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -4.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0179   -6.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.2013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4926   -4.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6 43  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 31  2  0  0  0  0
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 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
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 45 53  1  0  0  0  0
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 47 48  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000471

>  <SMILES>
NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H42N6O21S2/c34-13(30(52)53)2-4-18(40)38-15(28(50)36-8-20(42)43)10-61-17-7-12(1-6-22(46)60-26(33(58)59)25(49)32(56)57)27(24(48)23(17)47)62-11-16(29(51)37-9-21(44)45)39-19(41)5-3-14(35)31(54)55/h1.6-7.13-16.25-26.47-49H.2-5.8-11.34-35H2.(H.36.50)(H.37.51)(H.38.40)(H.39.41)(H.42.43)(H.44.45)(H.52.53)(H.54.55)(H.56.57)(H.58.59)/b6-1+

>  <INCHI_KEY>
InChIKey=GZSQKAREDMZRNC-LZCJLJQNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
86.9190056758605

>  <JCHEM_DONOR_COUNT>
15

>  <JCHEM_EXACT_MASS>
922.184443816

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H42N6O21S2

>  <JCHEM_IUPAC>
2-{[(2E)-3-[2.5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <ALOGPS_LOGP>
-2.31

>  <JCHEM_LOGP>
-9.702949691172087

>  <ALOGPS_LOGS>
-3.75

>  <JCHEM_MASS>
922.844

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

>  <JCHEM_PKA>
1.9279395909899115

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.3852627146320353

>  <JCHEM_PKA_STRONGEST_BASIC>
9.613117142924935

>  <JCHEM_POLAR_SURFACE_AREA>
479.2299999999999

>  <JCHEM_REFRACTIVITY>
205.00910000000016

>  <JCHEM_ROTATABLE_BOND_COUNT>
29

>  <ALOGPS_SOLUBILITY>
1.65e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-[2.5-bis({[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl})-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <IUPAC_name>
2-{[(2E)-3-[2.5-bis({[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl})-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <mass>
922.84

>  <empirical_formula>
C33H42N6O21S2

>  <atomic_composition_%w>
C (42.95%) - H (4.59%) - N (9.11%) - O (36.41%) - S (6.95%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
215.81

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
15

>  <logP>
-9.70

>  <topological_PSA>
479.23

>  <molecular_polarizability>
80.54

>  <molecular_polarizability_avg>
86.92

>  <rotatable_bonds>
29

>  <SMILES_format>
NC(CCC(=O)NC(CSC1=CC(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)=C(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C(O)=C1O)C(=O)NCC(O)=O)C(O)=O

>  <logD>
0.00	-10.85
1.00	-10.39
2.00	-9.70
3.00	-10.23
4.00	-12.52
5.00	-15.98
6.00	-19.64
7.00	-22.23
8.00	-23.29
9.00	-23.80
10.00	-24.84
11.00	-25.78
12.00	-26.02
13.00	-26.04
14.00	-26.05

>  <Balaba_index>
3.40

>  <Harary_index>
313.58

>  <hyper_Wiener_index>
131109

>  <Platt_index>
168

>  <Randic_index>
28.85

>  <Szeged_index>
21827

>  <Wiener_index>
19065

>  <Wiener_polarity>
92

>  <vdwaals_surface_area>
1151.47

>  <Accessible_Surface_Area>
1196.89

>  <ASA_positive>
703.07

>  <ASA_negative>
493.83

>  <ASA_hydrophobic>
536.01

>  <ASA_polar>
660.89

>  <charge_distribution>
0.00	3.02
1.00	2.56
2.00	1.20
3.00	-0.83
4.00	-2.79
5.00	-3.78
6.00	-3.98
7.00	-4.03
8.00	-4.28
9.00	-5.34
10.00	-6.52
11.00	-7.34
12.00	-8.73
13.00	-10.10
14.00	-11.01

>  <isoelectric_point>
2.61

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
17

>  <H_bonds_accep_avg_multiplicity>
0.00	40.04
1.00	40.35
2.00	41.60
3.00	43.40
4.00	45.04
5.00	45.81
6.00	45.98
7.00	46.01
8.00	46.09
9.00	46.66
10.00	47.66
11.00	47.96
12.00	48.00
13.00	48.00
14.00	48.00

>  <H_bonds_donor_avg_multiplicity>
0.00	18.96
1.00	18.65
2.00	17.40
3.00	15.60
4.00	13.96
5.00	13.19
6.00	13.02
7.00	12.99
8.00	12.91
9.00	12.34
10.00	11.34
11.00	11.04
12.00	11.00
13.00	11.00
14.00	11.00

>  <refractivity>
205.01

>  <resonant_structures>
200

>  <number_of_bonds>
104

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
56

>  <aromatic_bonds>
6

>  <chain_bonds>
56

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
104

>  <aliphatic_atoms>
56

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
56

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
198.23

>  <maximal_proj_radius>
11.93

>  <minimal_proj_area>
135.89

>  <minimal_proj_radius>
9.24

$$$$
641605
  Mrv0541 05091616472D          

 23 23  0  0  1  0            999 V2000
    5.2224    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370    2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 16  1  0  0  0  0
 11  2  1  1  0  0  0
  3 12  1  0  0  0  0
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 11 14  1  0  0  0  0
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 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000472

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6.11-12.15.17H.1H3.(H.18.19)(H.20.21)/b5-3+/t11-.12-/m0/s1

>  <INCHI_KEY>
InChIKey=XIWXUSFCUBAMFH-SCBUBVSKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.91345962575531

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
326.063782046

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H14O9

>  <JCHEM_IUPAC>
(2S.3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <ALOGPS_LOGP>
1.36

>  <JCHEM_LOGP>
0.7438542420000003

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
326.2556

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.47823248663642

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.951276504214371

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.3456129955412335

>  <JCHEM_POLAR_SURFACE_AREA>
150.58999999999997

>  <JCHEM_REFRACTIVITY>
74.2252

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.39e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <IUPAC_name>
(2S.3S)-2-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <mass>
326.26

>  <empirical_formula>
C14H14O9

>  <atomic_composition_%w>
C (51.54%) - H (4.33%) - O (44.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.91

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
0.74

>  <topological_PSA>
150.59

>  <molecular_polarizability>
28.88

>  <molecular_polarizability_avg>
29.91

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@H]([C@H](O)C(O)=O)C(O)=O)=C1

>  <logD>
0.00	0.74
1.00	0.74
2.00	0.70
3.00	0.41
4.00	-0.46
5.00	-1.93
6.00	-3.71
7.00	-5.16
8.00	-6.01
9.00	-6.33
10.00	-6.68
11.00	-7.44
12.00	-8.18
13.00	-8.60
14.00	-9.24

>  <Balaba_index>
2.31

>  <Harary_index>
76.03

>  <hyper_Wiener_index>
5472

>  <Platt_index>
62

>  <Randic_index>
10.76

>  <Szeged_index>
1632

>  <Wiener_index>
1352

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
410.24

>  <Accessible_Surface_Area>
519.63

>  <ASA_positive>
333.08

>  <ASA_negative>
186.55

>  <ASA_hydrophobic>
257.76

>  <ASA_polar>
261.88

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.56
4.00	-1.17
5.00	-1.77
6.00	-1.97
7.00	-2.00
8.00	-2.01
9.00	-2.12
10.00	-2.58
11.00	-2.94
12.00	-3.04
13.00	-3.34
14.00	-3.84

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.10
3.00	16.55
4.00	17.17
5.00	17.77
6.00	17.97
7.00	18.00
8.00	18.01
9.00	18.12
10.00	18.58
11.00	18.94
12.00	19.04
13.00	19.34
14.00	19.84

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.90
3.00	3.45
4.00	2.83
5.00	2.23
6.00	2.03
7.00	2.00
8.00	1.99
9.00	1.88
10.00	1.42
11.00	1.06
12.00	0.96
13.00	0.66
14.00	0.16

>  <refractivity>
74.23

>  <resonant_structures>
99

>  <number_of_bonds>
37

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
37

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;0;0;1;1;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
91.29

>  <maximal_proj_radius>
7.54

>  <minimal_proj_area>
43.08

>  <minimal_proj_radius>
4.81

$$$$
5317238
  Mrv0541 05091616482D          

 15 15  0  0  0  0            999 V2000
    4.9509    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000473

>  <SMILES>
CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7.12-13H.2H2.1H3/b6-4+

>  <INCHI_KEY>
InChIKey=WDKYDMULARNCIS-GQCTYLIASA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.486925958719297

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
208.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O4

>  <JCHEM_IUPAC>
ethyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.60

>  <JCHEM_LOGP>
2.2649909606666663

>  <ALOGPS_LOGS>
-2.41

>  <JCHEM_MASS>
208.2106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.612492837477124

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.208644817342979

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.283759908269716

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
56.53939999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.10e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
ethyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
208.21

>  <empirical_formula>
C11H12O4

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
35.10

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
2.26

>  <topological_PSA>
66.76

>  <molecular_polarizability>
21.36

>  <molecular_polarizability_avg>
21.49

>  <rotatable_bonds>
4

>  <SMILES_format>
CCOC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.26
1.00	2.26
2.00	2.26
3.00	2.26
4.00	2.26
5.00	2.26
6.00	2.26
7.00	2.26
8.00	2.24
9.00	2.06
10.00	1.42
11.00	0.60
12.00	0.08
13.00	-0.44
14.00	-1.26

>  <Balaba_index>
2.02

>  <Harary_index>
40.09

>  <hyper_Wiener_index>
1343

>  <Platt_index>
38

>  <Randic_index>
7.13

>  <Szeged_index>
566

>  <Wiener_index>
422

>  <Wiener_polarity>
18

>  <vdwaals_surface_area>
294.78

>  <Accessible_Surface_Area>
438.05

>  <ASA_positive>
299.18

>  <ASA_negative>
138.87

>  <ASA_hydrophobic>
313.73

>  <ASA_polar>
124.32

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.87
11.00	-1.03
12.00	-1.32
13.00	-1.82
14.00	-1.98

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.06
9.00	6.38
10.00	6.86
11.00	7.01
12.00	7.19
13.00	7.71
14.00	7.96

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.62
10.00	1.14
11.00	0.99
12.00	0.81
13.00	0.29
14.00	0.04

>  <refractivity>
56.54

>  <resonant_structures>
11

>  <number_of_bonds>
27

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
71.67

>  <maximal_proj_radius>
7.12

>  <minimal_proj_area>
27.37

>  <minimal_proj_radius>
3.95

$$$$
11972309
  Mrv0541 05091616492D          

 22 23  0  0  1  0            999 V2000
    4.2365   -2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
 10  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  6  0  0  0
  9  4  1  1  0  0  0
 12  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000474

>  <SMILES>
OC[C@H]1O[C@@H](O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(15(20)21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7.10.12-16.18-20H.8H2/b7-6+/t10-.12-.13+.14-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=POOVYWIYTSHEES-QHAFYCPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.691005735760257

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
310.10525293

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O7

>  <JCHEM_IUPAC>
(2R.3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

>  <ALOGPS_LOGP>
-0.40

>  <JCHEM_LOGP>
0.1013514999999994

>  <ALOGPS_LOGS>
-1.52

>  <JCHEM_MASS>
310.2992

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.775339096222972

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.30168425282899

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852824804

>  <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

>  <JCHEM_REFRACTIVITY>
75.49110000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

>  <IUPAC_name>
(2R.3R.4S.5S.6R)-2.4.5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-phenylprop-2-enoate

>  <mass>
310.30

>  <empirical_formula>
C15H18O7

>  <atomic_composition_%w>
C (58.06%) - H (5.85%) - O (36.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
133.19

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
0.10

>  <topological_PSA>
116.45

>  <molecular_polarizability>
30.05

>  <molecular_polarizability_avg>
30.69

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@H]1O[C@@H](O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.10
1.00	0.10
2.00	0.10
3.00	0.10
4.00	0.10
5.00	0.10
6.00	0.10
7.00	0.10
8.00	0.10
9.00	0.10
10.00	0.08
11.00	-0.08
12.00	-0.73
13.00	-2.03
14.00	-3.95

>  <Balaba_index>
1.62

>  <Harary_index>
73.10

>  <hyper_Wiener_index>
4538

>  <Platt_index>
62

>  <Randic_index>
10.52

>  <Szeged_index>
1635

>  <Wiener_index>
1167

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
413.64

>  <Accessible_Surface_Area>
468.48

>  <ASA_positive>
301.58

>  <ASA_negative>
166.89

>  <ASA_hydrophobic>
310.86

>  <ASA_polar>
157.62

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.01
10.00	-0.05
11.00	-0.35
12.00	-1.00
13.00	-1.77
14.00	-2.72

>  <isoelectric_point>
4.21

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.05
11.00	12.34
12.00	12.98
13.00	13.69
14.00	14.52

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.95
11.00	3.66
12.00	3.02
13.00	2.31
14.00	1.48

>  <refractivity>
75.49

>  <resonant_structures>
4

>  <number_of_bonds>
41

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
40

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
90.32

>  <maximal_proj_radius>
7.79

>  <minimal_proj_area>
49.68

>  <minimal_proj_radius>
4.82

$$$$
12310830
  Mrv0541 05091616502D          

 25 26  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 17  1  0  0  0  0
 10  2  1  6  0  0  0
 14  3  1  6  0  0  0
 15  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000475

>  <SMILES>
O[C@H]1C[C@@](O)(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2+/t11-.12-.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-KJOPMHRFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.54524864523147

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
(1R.3S.4S.5S)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3S.4S.5S)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3S.4S.5S)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
90.83

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.55

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@H]1C[C@@](O)(C[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
449.40

>  <Accessible_Surface_Area>
470.59

>  <ASA_positive>
324.70

>  <ASA_negative>
145.89

>  <ASA_hydrophobic>
237.67

>  <ASA_polar>
232.91

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
92.86

>  <maximal_proj_radius>
8.03

>  <minimal_proj_area>
52.48

>  <minimal_proj_radius>
4.70

$$$$
Structure #1
  Mrv0541 05091616512D          

 24 25  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000476

>  <SMILES>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23.15(21)22)7-11(18)14(12)20/h1-6.11-12.14.17-18.20.23H.7-8H2.(H.21.22)/b6-3+/t11-.12-.14+.16-/m1/s1

>  <INCHI_KEY>
InChIKey=BMRSEYFENKXDIS-QHAYPTCMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.23210157339528

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
338.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O8

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.13

>  <JCHEM_LOGP>
0.03503556366666648

>  <ALOGPS_LOGS>
-1.94

>  <JCHEM_MASS>
338.3093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.3985010684776

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.359492048541407

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
144.52

>  <JCHEM_REFRACTIVITY>
81.25380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.92e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
338.31

>  <empirical_formula>
C16H18O8

>  <atomic_composition_%w>
C (56.8%) - H (5.36%) - O (37.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
108.90

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
0.04

>  <topological_PSA>
144.52

>  <molecular_polarizability>
31.77

>  <molecular_polarizability_avg>
32.23

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@H]1O)C(O)=O

>  <logD>
0.00	0.03
1.00	0.03
2.00	0.02
3.00	-0.12
4.00	-0.69
5.00	-1.61
6.00	-2.55
7.00	-3.25
8.00	-3.48
9.00	-3.64
10.00	-4.18
11.00	-5.02
12.00	-5.61
13.00	-6.02
14.00	-7.12

>  <Balaba_index>
1.74

>  <Harary_index>
83.50

>  <hyper_Wiener_index>
6025

>  <Platt_index>
72

>  <Randic_index>
11.21

>  <Szeged_index>
2057

>  <Wiener_index>
1475

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
441.55

>  <Accessible_Surface_Area>
461.27

>  <ASA_positive>
317.80

>  <ASA_negative>
143.47

>  <ASA_hydrophobic>
262.13

>  <ASA_polar>
199.14

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.80
11.00	-1.99
12.00	-2.10
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.16

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.04
3.00	14.30
4.00	14.81
5.00	14.98
6.00	15.00
7.00	15.00
8.00	15.04
9.00	15.29
10.00	15.80
11.00	15.98
12.00	16.08
13.00	16.58
14.00	17.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.70
4.00	4.19
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.96
9.00	3.71
10.00	3.20
11.00	3.02
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
81.25

>  <resonant_structures>
21

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
82.14

>  <maximal_proj_radius>
7.38

>  <minimal_proj_area>
51.89

>  <minimal_proj_radius>
5.00

$$$$
PE000477
  Mrv0541 05091616522D          

 42 42  0  0  0  0            999 V2000
    0.2947   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    0.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -3.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -3.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -4.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8929   -1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3054   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0678    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8928    2.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    3.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    3.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    3.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    3.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    4.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000477

>  <SMILES>
NC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O15S/c24-10(21(35)36)3-5-13(28)26-11(20(34)25-7-14(29)30)8-42-19-9(1-4-12(27)16(19)32)2-6-15(31)41-18(23(39)40)17(33)22(37)38/h1-2.4.6.10-11.17-18.27.32-33H.3.5.7-8.24H2.(H.25.34)(H.26.28)(H.29.30)(H.35.36)(H.37.38)(H.39.40)/b6-2+

>  <INCHI_KEY>
InChIKey=FRUUTAANUZUTPG-QHHAFSJGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.59944700933338

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
617.116287899

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H27N3O15S

>  <JCHEM_IUPAC>
2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <ALOGPS_LOGP>
-1.13

>  <JCHEM_LOGP>
-4.588113278089005

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
617.537

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
2.7061900423891254

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.6684928784401194

>  <JCHEM_PKA_STRONGEST_BASIC>
8.919995650342186

>  <JCHEM_POLAR_SURFACE_AREA>
320.40999999999997

>  <JCHEM_REFRACTIVITY>
137.376

>  <JCHEM_ROTATABLE_BOND_COUNT>
18

>  <ALOGPS_SOLUBILITY>
2.91e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <IUPAC_name>
2-{[(2E)-3-(2-{[2-(4-amino-4-carboxybutanamido)-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <mass>
617.54

>  <empirical_formula>
C23H27N3O15S

>  <atomic_composition_%w>
C (44.73%) - H (4.41%) - N (6.8%) - O (38.86%) - S (5.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
143.29

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
10

>  <logP>
-4.59

>  <topological_PSA>
320.41

>  <molecular_polarizability>
53.78

>  <molecular_polarizability_avg>
56.60

>  <rotatable_bonds>
18

>  <SMILES_format>
NC(CCC(=O)NC(CSC1=C(\C=C\C(=O)OC(C(O)C(O)=O)C(O)=O)C=CC(O)=C1O)C(=O)NCC(O)=O)C(O)=O

>  <logD>
0.00	-5.13
1.00	-4.90
2.00	-4.59
3.00	-4.99
4.00	-6.58
5.00	-9.07
6.00	-11.79
7.00	-13.81
8.00	-14.77
9.00	-15.35
10.00	-16.54
11.00	-17.79
12.00	-18.34
13.00	-18.86
14.00	-19.67

>  <Balaba_index>
2.89

>  <Harary_index>
179.61

>  <hyper_Wiener_index>
39829

>  <Platt_index>
114

>  <Randic_index>
19.54

>  <Szeged_index>
7692

>  <Wiener_index>
6930

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
761.23

>  <Accessible_Surface_Area>
796.62

>  <ASA_positive>
458.99

>  <ASA_negative>
337.63

>  <ASA_hydrophobic>
345.51

>  <ASA_polar>
451.11

>  <charge_distribution>
0.00	1.02
1.00	0.80
2.00	0.09
3.00	-1.07
4.00	-2.15
5.00	-2.81
6.00	-2.98
7.00	-3.02
8.00	-3.17
9.00	-3.97
10.00	-4.82
11.00	-5.13
12.00	-5.89
13.00	-7.08
14.00	-7.88

>  <isoelectric_point>
2.08

>  <H_bonds_acceptors_multiplicity>
29

>  <H_bonds_donors_multiplicity>
11

>  <H_bonds_accep_avg_multiplicity>
0.00	28.02
1.00	28.18
2.00	28.85
3.00	29.98
4.00	31.12
5.00	31.81
6.00	31.98
7.00	32.01
8.00	32.11
9.00	32.74
10.00	33.71
11.00	33.99
12.00	34.20
13.00	34.72
14.00	34.96

>  <H_bonds_donor_avg_multiplicity>
0.00	11.98
1.00	11.82
2.00	11.15
3.00	10.02
4.00	8.88
5.00	8.19
6.00	8.02
7.00	7.99
8.00	7.89
9.00	7.26
10.00	6.29
11.00	6.01
12.00	5.80
13.00	5.28
14.00	5.04

>  <refractivity>
137.38

>  <resonant_structures>
200

>  <number_of_bonds>
69

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
36

>  <aromatic_bonds>
6

>  <chain_bonds>
36

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
69

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
36

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
144.66

>  <maximal_proj_radius>
9.22

>  <minimal_proj_area>
91.68

>  <minimal_proj_radius>
8.15

$$$$
Structure #1
  Mrv0541 05091616532D          

 29 30  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -5.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -7.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -9.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975  -10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -9.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -8.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 12  1  6  0  0  0
  1 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  1  0  0  0
  5 28  1  6  0  0  0
  7 29  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000478

>  <SMILES>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@]1([H])O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24.16(22)23)7-11(19)15(13)21/h2-6.11.13.15.18-19.21.24H.7-8H2.1H3.(H.22.23)/b5-3+/t11-.13-.15-.17+/m1/s1

>  <INCHI_KEY>
InChIKey=RAGZUCNPTLULOL-KJJWLSQTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.44169108312626

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
368.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O9

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.23

>  <JCHEM_LOGP>
-0.12263570199999951

>  <ALOGPS_LOGS>
-2.08

>  <JCHEM_MASS>
368.3353

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.86745359381943

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3306011433051217

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
153.75

>  <JCHEM_REFRACTIVITY>
87.71700000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
368.34

>  <empirical_formula>
C17H20O9

>  <atomic_composition_%w>
C (55.43%) - H (5.47%) - O (39.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.42

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.12

>  <topological_PSA>
153.75

>  <molecular_polarizability>
34.32

>  <molecular_polarizability_avg>
35.44

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@]1([H])O)C(O)=O

>  <logD>
0.00	-0.12
1.00	-0.12
2.00	-0.14
3.00	-0.29
4.00	-0.88
5.00	-1.80
6.00	-2.74
7.00	-3.42
8.00	-3.63
9.00	-3.70
10.00	-4.02
11.00	-4.78
12.00	-5.55
13.00	-6.10
14.00	-7.23

>  <Balaba_index>
1.83

>  <Harary_index>
93.77

>  <hyper_Wiener_index>
7917

>  <Platt_index>
96

>  <Randic_index>
13.17

>  <Szeged_index>
2552

>  <Wiener_index>
1842

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
488.51

>  <Accessible_Surface_Area>
516.16

>  <ASA_positive>
380.27

>  <ASA_negative>
135.89

>  <ASA_hydrophobic>
314.98

>  <ASA_polar>
201.18

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.12
10.00	-1.58
11.00	-1.94
12.00	-2.09
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.00
8.00	17.01
9.00	17.12
10.00	17.58
11.00	17.94
12.00	18.08
13.00	18.58
14.00	19.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.68
4.00	4.18
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.88
10.00	3.42
11.00	3.06
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
87.72

>  <resonant_structures>
33

>  <number_of_bonds>
47

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
94.98

>  <maximal_proj_radius>
7.99

>  <minimal_proj_area>
52.31

>  <minimal_proj_radius>
5.06

$$$$
Structure #1
  Mrv0541 05091616542D          

 29 30  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -6.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -6.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -9.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790  -10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982  -11.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -9.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -9.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  1  0  0  0
  5 28  1  6  0  0  0
  7 29  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000479

>  <SMILES>
COC1=CC(\C=C\C(=O)O[C@@]2([H])[C@@](O)([H])C[C@@](O)(C[C@]2(O)[H])C(O)=O)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24.16(22)23)8-12(15)20/h2-6.11-12.15.18-20.24H.7-8H2.1H3.(H.22.23)/b5-3+/t11-.12-.15-.17+/m1/s1

>  <INCHI_KEY>
InChIKey=VTMFDSJJVNQXLT-KSQYBWRXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.507349902921334

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
368.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O9

>  <JCHEM_IUPAC>
(1S.3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.23

>  <JCHEM_LOGP>
-0.12263570199999951

>  <ALOGPS_LOGS>
-2.12

>  <JCHEM_MASS>
368.3353

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.86760802384198

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3901613220591775

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

>  <JCHEM_POLAR_SURFACE_AREA>
153.75

>  <JCHEM_REFRACTIVITY>
87.71700000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.80e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4S.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
368.34

>  <empirical_formula>
C17H20O9

>  <atomic_composition_%w>
C (55.43%) - H (5.47%) - O (39.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
119.48

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.12

>  <topological_PSA>
153.75

>  <molecular_polarizability>
34.32

>  <molecular_polarizability_avg>
35.51

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <logD>
0.00	-0.12
1.00	-0.12
2.00	-0.14
3.00	-0.27
4.00	-0.83
5.00	-1.74
6.00	-2.68
7.00	-3.39
8.00	-3.62
9.00	-3.70
10.00	-4.02
11.00	-4.78
12.00	-5.53
13.00	-5.94
14.00	-6.80

>  <Balaba_index>
1.80

>  <Harary_index>
93.37

>  <hyper_Wiener_index>
8343

>  <Platt_index>
96

>  <Randic_index>
13.17

>  <Szeged_index>
2630

>  <Wiener_index>
1881

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
489.08

>  <Accessible_Surface_Area>
519.77

>  <ASA_positive>
379.97

>  <ASA_negative>
139.80

>  <ASA_hydrophobic>
313.37

>  <ASA_polar>
206.40

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.29
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.12
10.00	-1.58
11.00	-1.94
12.00	-2.06
13.00	-2.50
14.00	-3.78

>  <isoelectric_point>
0.28

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.29
4.00	16.80
5.00	16.98
6.00	17.00
7.00	17.00
8.00	17.01
9.00	17.12
10.00	17.58
11.00	17.94
12.00	18.03
13.00	18.32
14.00	19.48

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.71
4.00	4.20
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.88
10.00	3.42
11.00	3.06
12.00	2.97
13.00	2.68
14.00	1.52

>  <refractivity>
87.72

>  <resonant_structures>
33

>  <number_of_bonds>
47

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
96.63

>  <maximal_proj_radius>
8.36

>  <minimal_proj_area>
47.08

>  <minimal_proj_radius>
4.71

$$$$
5317346
  Mrv0541 05091616552D          

 26 27  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000480

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24.16(22)23)7-11(19)15(13)21/h2-6.11.13.15.18-19.21.24H.7-8H2.1H3.(H.22.23)/b5-3+

>  <INCHI_KEY>
InChIKey=RAGZUCNPTLULOL-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.393016073504825

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
368.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O9

>  <JCHEM_IUPAC>
1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.23

>  <JCHEM_LOGP>
-0.12263570199999951

>  <ALOGPS_LOGS>
-2.08

>  <JCHEM_MASS>
368.3353

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.86745359381943

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3306011433051217

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

>  <JCHEM_REFRACTIVITY>
87.71700000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
368.34

>  <empirical_formula>
C17H20O9

>  <atomic_composition_%w>
C (55.43%) - H (5.47%) - O (39.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.39

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.12

>  <topological_PSA>
153.75

>  <molecular_polarizability>
34.32

>  <molecular_polarizability_avg>
35.39

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=C1

>  <logD>
0.00	-0.12
1.00	-0.12
2.00	-0.14
3.00	-0.29
4.00	-0.88
5.00	-1.80
6.00	-2.74
7.00	-3.42
8.00	-3.63
9.00	-3.70
10.00	-4.02
11.00	-4.78
12.00	-5.55
13.00	-6.10
14.00	-7.23

>  <Balaba_index>
1.83

>  <Harary_index>
93.77

>  <hyper_Wiener_index>
7917

>  <Platt_index>
78

>  <Randic_index>
12.16

>  <Szeged_index>
2552

>  <Wiener_index>
1842

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
489.84

>  <Accessible_Surface_Area>
524.42

>  <ASA_positive>
377.64

>  <ASA_negative>
146.77

>  <ASA_hydrophobic>
309.08

>  <ASA_polar>
215.33

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.12
10.00	-1.58
11.00	-1.94
12.00	-2.09
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.00
8.00	17.01
9.00	17.12
10.00	17.58
11.00	17.94
12.00	18.08
13.00	18.58
14.00	19.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.68
4.00	4.18
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.88
10.00	3.42
11.00	3.06
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
87.72

>  <resonant_structures>
33

>  <number_of_bonds>
47

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
92.89

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
54.23

>  <minimal_proj_radius>
4.80

$$$$
Structure #1
  Mrv0541 05091616562D          

 31 32  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8249   -5.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -5.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -6.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -7.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234   -9.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053   -9.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975  -10.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -9.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021   -8.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657   -9.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341   -9.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265  -10.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 12  1  6  0  0  0
  1 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  1  0  0  0
  5 30  1  6  0  0  0
  7 31  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000481

>  <SMILES>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)[C@]1([H])O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25.17(23)24)7-10(19)15(13)21/h3-6.10.13.15.19.21-22.25H.7-8H2.1-2H3.(H.23.24)/b4-3+/t10-.13-.15-.18+/m1/s1

>  <INCHI_KEY>
InChIKey=DTJWTKVKHOJHJK-RVBNATNPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.39177322214705

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
398.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O10

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.29

>  <JCHEM_LOGP>
-0.28030696766666713

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
398.3613

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.288647342456347

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.302686545538691

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
94.18019999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.50e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
398.36

>  <empirical_formula>
C18H22O10

>  <atomic_composition_%w>
C (54.27%) - H (5.57%) - O (40.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
140.76

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.28

>  <topological_PSA>
162.98

>  <molecular_polarizability>
36.88

>  <molecular_polarizability_avg>
38.39

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)[C@]1([H])O)C(O)=O

>  <logD>
0.00	-0.28
1.00	-0.28
2.00	-0.30
3.00	-0.46
4.00	-1.06
5.00	-1.98
6.00	-2.92
7.00	-3.59
8.00	-3.80
9.00	-3.99
10.00	-4.58
11.00	-5.40
12.00	-5.88
13.00	-6.25
14.00	-7.35

>  <Balaba_index>
1.75

>  <Harary_index>
104.87

>  <hyper_Wiener_index>
9870

>  <Platt_index>
102

>  <Randic_index>
14.12

>  <Szeged_index>
3075

>  <Wiener_index>
2229

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
536.34

>  <Accessible_Surface_Area>
580.97

>  <ASA_positive>
443.36

>  <ASA_negative>
137.61

>  <ASA_hydrophobic>
369.10

>  <ASA_polar>
211.87

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-1.99
12.00	-2.10
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.13

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.05
3.00	18.33
4.00	18.83
5.00	18.98
6.00	19.00
7.00	19.00
8.00	19.05
9.00	19.34
10.00	19.84
11.00	19.99
12.00	20.08
13.00	20.58
14.00	21.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.95
3.00	4.67
4.00	4.17
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.95
9.00	3.66
10.00	3.16
11.00	3.01
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
94.18

>  <resonant_structures>
33

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
50

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
101.82

>  <maximal_proj_radius>
8.00

>  <minimal_proj_area>
53.89

>  <minimal_proj_radius>
5.07

$$$$
Structure #1
  Mrv0541 05091616572D          

 31 32  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272   -7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -8.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -8.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -9.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565  -10.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421  -10.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422  -11.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275  -10.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132  -10.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -9.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013  -10.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710  -10.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712  -11.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -5.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -5.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -6.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 11  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  1  0  0  0
  5 30  1  6  0  0  0
  7 31  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000482

>  <SMILES>
COC1=CC(\C=C\C(=O)O[C@@]2([H])[C@@](O)([H])C[C@@](O)(C[C@]2(O)[H])C(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-12-5-9(6-13(27-2)15(12)22)3-4-14(21)28-16-10(19)7-18(25.17(23)24)8-11(16)20/h3-6.10-11.16.19-20.22.25H.7-8H2.1-2H3.(H.23.24)/b4-3+/t10-.11-.16-.18+/m1/s1

>  <INCHI_KEY>
InChIKey=WKRKXTOYTASIOP-RKTLJHTASA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.603832527478616

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
398.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O10

>  <JCHEM_IUPAC>
(1S.3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.28

>  <JCHEM_LOGP>
-0.28030696766666713

>  <ALOGPS_LOGS>
-2.43

>  <JCHEM_MASS>
398.3613

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.288676841462127

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3791346539039107

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2461604273069087

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
94.18019999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.49e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4S.5R)-1.3.5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
398.36

>  <empirical_formula>
C18H22O10

>  <atomic_composition_%w>
C (54.27%) - H (5.57%) - O (40.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
137.09

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.28

>  <topological_PSA>
162.98

>  <molecular_polarizability>
36.88

>  <molecular_polarizability_avg>
38.60

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC(OC)=C(O)C(OC)=C1)C(O)=O

>  <logD>
0.00	-0.28
1.00	-0.28
2.00	-0.30
3.00	-0.43
4.00	-0.99
5.00	-1.91
6.00	-2.85
7.00	-3.55
8.00	-3.80
9.00	-3.98
10.00	-4.58
11.00	-5.39
12.00	-5.86
13.00	-6.09
14.00	-6.92

>  <Balaba_index>
1.72

>  <Harary_index>
104.43

>  <hyper_Wiener_index>
10377

>  <Platt_index>
102

>  <Randic_index>
14.12

>  <Szeged_index>
3165

>  <Wiener_index>
2274

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
537.04

>  <Accessible_Surface_Area>
585.89

>  <ASA_positive>
443.33

>  <ASA_negative>
142.55

>  <ASA_hydrophobic>
368.67

>  <ASA_polar>
217.22

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.29
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-1.99
12.00	-2.06
13.00	-2.50
14.00	-3.78

>  <isoelectric_point>
0.27

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.04
3.00	18.29
4.00	18.81
5.00	18.98
6.00	19.00
7.00	19.00
8.00	19.05
9.00	19.34
10.00	19.84
11.00	19.98
12.00	20.04
13.00	20.33
14.00	21.48

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.96
3.00	4.71
4.00	4.19
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.95
9.00	3.66
10.00	3.16
11.00	3.02
12.00	2.96
13.00	2.67
14.00	1.52

>  <refractivity>
94.18

>  <resonant_structures>
33

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
50

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
106.35

>  <maximal_proj_radius>
8.46

>  <minimal_proj_area>
52.91

>  <minimal_proj_radius>
5.07

$$$$
Structure #1
  Mrv0541 05091616582D          

 31 32  0  0  1  0            999 V2000
   -0.3134   -5.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211   -4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -3.9230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1078   -4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155   -5.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049   -5.5730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9138   -3.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882   -2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -3.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -6.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -5.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -5.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -5.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -6.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -8.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -8.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -9.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537   -9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538  -10.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391   -9.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -9.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -8.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -9.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -9.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827  -10.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634   -5.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -5.9762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -6.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 11  1  6  0  0  0
  5 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  1 29  1  1  0  0  0
  5 30  1  6  0  0  0
  6 31  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000483

>  <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-26-11-5-9(6-12(27-2)16(11)22)3-4-14(20)28-13-8-18(25.17(23)24)7-10(19)15(13)21/h3-6.10.13.15.19.21-22.25H.7-8H2.1-2H3.(H.23.24)/b4-3+/t10-.13-.15+.18-/m1/s1

>  <INCHI_KEY>
InChIKey=DTJWTKVKHOJHJK-LTLLRWTCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.034827666300856

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
398.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O10

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.29

>  <JCHEM_LOGP>
-0.28030696766666713

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
398.3613

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.288647342456347

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.302686545538691

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
94.18019999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.50e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-1.3.4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
398.36

>  <empirical_formula>
C18H22O10

>  <atomic_composition_%w>
C (54.27%) - H (5.57%) - O (40.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.62

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.28

>  <topological_PSA>
162.98

>  <molecular_polarizability>
36.88

>  <molecular_polarizability_avg>
38.03

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)[C@@]1([H])O)C(O)=O

>  <logD>
0.00	-0.28
1.00	-0.28
2.00	-0.30
3.00	-0.46
4.00	-1.06
5.00	-1.98
6.00	-2.92
7.00	-3.59
8.00	-3.80
9.00	-3.99
10.00	-4.58
11.00	-5.40
12.00	-5.88
13.00	-6.25
14.00	-7.35

>  <Balaba_index>
1.75

>  <Harary_index>
104.87

>  <hyper_Wiener_index>
9870

>  <Platt_index>
102

>  <Randic_index>
14.12

>  <Szeged_index>
3075

>  <Wiener_index>
2229

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
537.17

>  <Accessible_Surface_Area>
585.98

>  <ASA_positive>
441.12

>  <ASA_negative>
144.86

>  <ASA_hydrophobic>
368.07

>  <ASA_polar>
217.91

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-1.99
12.00	-2.10
13.00	-2.62
14.00	-3.60

>  <isoelectric_point>
0.13

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.05
3.00	18.33
4.00	18.83
5.00	18.98
6.00	19.00
7.00	19.00
8.00	19.05
9.00	19.34
10.00	19.84
11.00	19.99
12.00	20.08
13.00	20.58
14.00	21.61

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.95
3.00	4.67
4.00	4.17
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.95
9.00	3.66
10.00	3.16
11.00	3.01
12.00	2.92
13.00	2.42
14.00	1.39

>  <refractivity>
94.18

>  <resonant_structures>
33

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
50

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
94.93

>  <maximal_proj_radius>
7.32

>  <minimal_proj_area>
62.60

>  <minimal_proj_radius>
5.68

$$$$
6474310
  Mrv0541 05091616592D          

 37 39  0  0  1  0            999 V2000
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5108   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000484

>  <SMILES>
OC1[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)CC(O)(C[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35.24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-29.32.35H.11-12H2.(H.33.34)/b7-3+.8-4+/t19-.20-.23?.25?/m1/s1

>  <INCHI_KEY>
InChIKey=KRZBCHWVBQOTNZ-RDJMKVHDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.66307536300713

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(3R.5R)-3.5-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.4-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.05

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.61

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907552884792997

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2760207075026906

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6040694695270155

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

>  <JCHEM_REFRACTIVITY>
126.7642

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.5R)-3.5-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.4-dihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(3R.5R)-3.5-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.4-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
123.13

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
49.66

>  <rotatable_bonds>
9

>  <SMILES_format>
OC1[C@@H](CC(O)(C[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.14
3.00	1.97
4.00	1.36
5.00	0.43
6.00	-0.50
7.00	-1.16
8.00	-1.40
9.00	-1.78
10.00	-3.05
11.00	-4.70
12.00	-5.77
13.00	-7.07
14.00	-9.76

>  <Balaba_index>
1.40

>  <Harary_index>
153.71

>  <hyper_Wiener_index>
27685

>  <Platt_index>
112

>  <Randic_index>
17.37

>  <Szeged_index>
6782

>  <Wiener_index>
4988

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
642.15

>  <Accessible_Surface_Area>
661.68

>  <ASA_positive>
454.50

>  <ASA_negative>
207.18

>  <ASA_hydrophobic>
360.42

>  <ASA_polar>
301.26

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.84
5.00	-0.98
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.13
12.00	-3.95
13.00	-5.35
14.00	-6.46

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.05
3.00	20.35
4.00	20.84
5.00	20.98
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.47
13.00	24.98
14.00	26.44

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.95
3.00	6.65
4.00	6.16
5.00	6.02
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.53
13.00	2.02
14.00	0.56

>  <refractivity>
126.76

>  <resonant_structures>
116

>  <number_of_bonds>
63

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
135.44

>  <maximal_proj_radius>
9.68

>  <minimal_proj_area>
73.48

>  <minimal_proj_radius>
7.35

$$$$
736186
  Mrv0541 05091617002D          

 14 14  0  0  0  0            999 V2000
    3.5220   -2.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000485

>  <SMILES>
COC1=C(O)C=C(\C=C\C(O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6.11H.1H3.(H.12.13)/b5-3+

>  <INCHI_KEY>
InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.238096577853426

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
194.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O4

>  <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.56

>  <JCHEM_LOGP>
1.6748496726666668

>  <ALOGPS_LOGS>
-2.35

>  <JCHEM_MASS>
194.184

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.852538782041124

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.767472407589629

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.889780749263311

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
51.504000000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
8.71e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isoferulic acid

>  <IUPAC_name>
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

>  <mass>
194.18

>  <empirical_formula>
C10H10O4

>  <atomic_composition_%w>
C (61.85%) - H (5.19%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
35.27

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.67

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.35

>  <molecular_polarizability_avg>
19.24

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=C(\C=C\C(O)=O)C=C1

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.67
3.00	1.61
4.00	1.24
5.00	0.42
6.00	-0.54
7.00	-1.38
8.00	-1.78
9.00	-1.90
10.00	-2.23
11.00	-2.99
12.00	-3.72
13.00	-3.99
14.00	-4.03

>  <Balaba_index>
2.24

>  <Harary_index>
36.70

>  <hyper_Wiener_index>
984

>  <Platt_index>
36

>  <Randic_index>
6.63

>  <Szeged_index>
476

>  <Wiener_index>
335

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
264.39

>  <Accessible_Surface_Area>
381.56

>  <ASA_positive>
260.50

>  <ASA_negative>
121.05

>  <ASA_hydrophobic>
242.56

>  <ASA_polar>
139.00

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.15
4.00	-0.63
5.00	-0.94
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.12
10.00	-1.58
11.00	-1.93
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.02
3.00	8.15
4.00	8.63
5.00	8.94
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.12
10.00	9.58
11.00	9.93
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.98
3.00	1.85
4.00	1.37
5.00	1.06
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
51.50

>  <resonant_structures>
11

>  <number_of_bonds>
24

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
66.05

>  <maximal_proj_radius>
6.60

>  <minimal_proj_area>
27.42

>  <minimal_proj_radius>
3.84

$$$$
5281761
  Mrv0541 05091617002D          

 24 25  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000486

>  <SMILES>
OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5.10.12-18.20-22H.6H2/b4-2+/t10-.12-.13+.14-.15+/m1/s1

>  <INCHI_KEY>
InChIKey=WQSDYZZEIBAPIN-VBQORRLJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.43527321646552

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
342.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O9

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
-0.70

>  <JCHEM_LOGP>
-0.5057791433333332

>  <ALOGPS_LOGS>
-1.69

>  <JCHEM_MASS>
342.298

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.05524966156676

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.207991379995423

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
79.4529

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.98e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
342.30

>  <empirical_formula>
C15H18O9

>  <atomic_composition_%w>
C (52.63%) - H (5.3%) - O (42.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
150.85

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.51

>  <topological_PSA>
156.91

>  <molecular_polarizability>
31.39

>  <molecular_polarizability_avg>
32.37

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@H]1O[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.51
1.00	-0.51
2.00	-0.51
3.00	-0.51
4.00	-0.51
5.00	-0.51
6.00	-0.51
7.00	-0.51
8.00	-0.53
9.00	-0.71
10.00	-1.35
11.00	-2.19
12.00	-2.91
13.00	-4.27
14.00	-6.81

>  <Balaba_index>
1.71

>  <Harary_index>
82.91

>  <hyper_Wiener_index>
6234

>  <Platt_index>
70

>  <Randic_index>
11.33

>  <Szeged_index>
2105

>  <Wiener_index>
1500

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
433.00

>  <Accessible_Surface_Area>
460.59

>  <ASA_positive>
327.03

>  <ASA_negative>
133.56

>  <ASA_hydrophobic>
245.92

>  <ASA_polar>
214.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.88
11.00	-1.15
12.00	-2.00
13.00	-3.30
14.00	-4.28

>  <isoelectric_point>
3.18

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.06
9.00	16.38
10.00	16.87
11.00	17.07
12.00	17.62
13.00	19.00
14.00	20.15

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.94
9.00	5.62
10.00	5.13
11.00	4.93
12.00	4.38
13.00	3.00
14.00	1.85

>  <refractivity>
79.45

>  <resonant_structures>
11

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
88.42

>  <maximal_proj_radius>
7.90

>  <minimal_proj_area>
44.77

>  <minimal_proj_radius>
4.71

$$$$
9840292
  Mrv0541 05091617012D          

 23 24  0  0  1  0            999 V2000
    3.5219   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -2.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0929   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  6  0  0  0
 13  4  1  1  0  0  0
  4 15  1  0  0  0  0
 12  5  1  6  0  0  0
  6 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000487

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6.10.12-16.19-21H.7H2.(H.17.18)/b6-3+/t10-.12-.13+.14-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=LJFYQZQUAULRDF-FDGSXQGBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.64907122485032

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
326.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O8

>  <JCHEM_IUPAC>
(2E)-3-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.35

>  <JCHEM_LOGP>
-0.43554715499999985

>  <ALOGPS_LOGS>
-1.81

>  <JCHEM_MASS>
326.2986

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.200141773335279

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.723397123158301

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

>  <JCHEM_POLAR_SURFACE_AREA>
136.68

>  <JCHEM_REFRACTIVITY>
77.18520000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-(4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <mass>
326.30

>  <empirical_formula>
C15H18O8

>  <atomic_composition_%w>
C (55.21%) - H (5.56%) - O (39.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
146.21

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-0.44

>  <topological_PSA>
136.68

>  <molecular_polarizability>
30.55

>  <molecular_polarizability_avg>
31.65

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-0.44
1.00	-0.44
2.00	-0.44
3.00	-0.51
4.00	-0.90
5.00	-1.73
6.00	-2.69
7.00	-3.52
8.00	-3.89
9.00	-3.96
10.00	-3.97
11.00	-3.99
12.00	-4.19
13.00	-5.02
14.00	-6.74

>  <Balaba_index>
1.79

>  <Harary_index>
77.91

>  <hyper_Wiener_index>
5518

>  <Platt_index>
66

>  <Randic_index>
10.92

>  <Szeged_index>
2016

>  <Wiener_index>
1340

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
423.47

>  <Accessible_Surface_Area>
469.91

>  <ASA_positive>
310.14

>  <ASA_negative>
159.77

>  <ASA_hydrophobic>
254.49

>  <ASA_polar>
215.42

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.02
3.00	-0.16
4.00	-0.65
5.00	-0.95
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.07
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
0.45

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.02
3.00	16.16
4.00	16.65
5.00	16.95
6.00	16.99
7.00	17.00
8.00	17.00
9.00	17.00
10.00	17.01
11.00	17.06
12.00	17.43
13.00	18.29
14.00	19.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.98
3.00	4.84
4.00	4.35
5.00	4.05
6.00	4.01
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
77.19

>  <resonant_structures>
7

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
91.23

>  <maximal_proj_radius>
7.92

>  <minimal_proj_area>
41.34

>  <minimal_proj_radius>
4.68

$$$$
271602
  Mrv0541 05091617022D          

 24 25  0  0  1  0            999 V2000
    4.2365   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  3  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000488

>  <SMILES>
OCC1OC(OC2=C(O)C=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5.10.12-17.20-22H.6H2.(H.18.19)/b4-2+

>  <INCHI_KEY>
InChIKey=OHEYCHKLBCPRLZ-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.53510855097373

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
342.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O9

>  <JCHEM_IUPAC>
3-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.59

>  <JCHEM_LOGP>
-0.7391124766666665

>  <ALOGPS_LOGS>
-1.76

>  <JCHEM_MASS>
342.298

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.697397717881548

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.6629390033960774

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
79.16610000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.92e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <IUPAC_name>
3-(3-hydroxy-4-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <mass>
342.30

>  <empirical_formula>
C15H18O9

>  <atomic_composition_%w>
C (52.63%) - H (5.3%) - O (42.07%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
150.16

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-0.74

>  <topological_PSA>
156.91

>  <molecular_polarizability>
31.22

>  <molecular_polarizability_avg>
32.54

>  <rotatable_bonds>
5

>  <SMILES_format>
OCC1OC(OC2=C(O)C=C(C=CC(O)=O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.74
1.00	-0.74
2.00	-0.75
3.00	-0.82
4.00	-1.24
5.00	-2.09
6.00	-3.05
7.00	-3.86
8.00	-4.21
9.00	-4.34
10.00	-4.74
11.00	-5.56
12.00	-6.42
13.00	-7.46
14.00	-9.20

>  <Balaba_index>
1.79

>  <Harary_index>
83.89

>  <hyper_Wiener_index>
5914

>  <Platt_index>
70

>  <Randic_index>
11.33

>  <Szeged_index>
2182

>  <Wiener_index>
1456

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
434.11

>  <Accessible_Surface_Area>
471.81

>  <ASA_positive>
309.95

>  <ASA_negative>
161.86

>  <ASA_hydrophobic>
230.64

>  <ASA_polar>
241.16

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.02
3.00	-0.18
4.00	-0.68
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.02
9.00	-1.17
10.00	-1.67
11.00	-2.02
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
0.43

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.02
3.00	18.18
4.00	18.68
5.00	18.96
6.00	19.00
7.00	19.00
8.00	19.02
9.00	19.17
10.00	19.67
11.00	20.01
12.00	20.42
13.00	21.29
14.00	22.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.98
3.00	5.82
4.00	5.32
5.00	5.04
6.00	5.00
7.00	5.00
8.00	4.98
9.00	4.83
10.00	4.33
11.00	3.99
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
79.17

>  <resonant_structures>
11

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
94.29

>  <maximal_proj_radius>
7.99

>  <minimal_proj_area>
46.77

>  <minimal_proj_radius>
4.89

$$$$
PE000489
  Mrv0541 05091617032D          

 30 31  0  0  0  0            999 V2000
    1.0607   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -3.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3462   -4.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0607   -4.9206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7752   -4.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7752   -3.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4897   -3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -4.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -5.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -4.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -3.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -4.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4910   -4.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -5.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -4.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -5.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -5.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922   -3.7978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  6  0  0  0
  4  9  1  1  0  0  0
  3 10  1  6  0  0  0
  2 11  1  1  0  0  0
 11 12  1  0  0  0  0
 15  7  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  6  0  0  0
  3 27  1  1  0  0  0
  4 28  1  6  0  0  0
  5 29  1  1  0  0  0
  6 30  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000489

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C(\C=C\C(O)=O)C=C2OC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2-6.11.13-17.20-22H.7H2.1H3.(H.18.19)/b5-3+/t11-.13-.14+.15-.16-/m1/s1

>  <INCHI_KEY>
InChIKey=IEMIRSXOYFWPFD-BJGSYIFTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.8046022970433

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
356.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H20O9

>  <JCHEM_IUPAC>
(2E)-3-(3-methoxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.29

>  <JCHEM_LOGP>
-0.5932184206666665

>  <ALOGPS_LOGS>
-1.86

>  <JCHEM_MASS>
356.3246

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.200014897776562

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.573304769582638

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549072026

>  <JCHEM_POLAR_SURFACE_AREA>
145.91

>  <JCHEM_REFRACTIVITY>
83.64839999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-methoxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-(3-methoxy-4-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

>  <mass>
356.32

>  <empirical_formula>
C16H20O9

>  <atomic_composition_%w>
C (53.93%) - H (5.66%) - O (40.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
155.65

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.59

>  <topological_PSA>
145.91

>  <molecular_polarizability>
33.11

>  <molecular_polarizability_avg>
34.80

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C(\C=C\C(O)=O)C=C2OC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-0.59
1.00	-0.59
2.00	-0.60
3.00	-0.70
4.00	-1.16
5.00	-2.03
6.00	-2.99
7.00	-3.77
8.00	-4.07
9.00	-4.12
10.00	-4.12
11.00	-4.15
12.00	-4.35
13.00	-5.18
14.00	-6.90

>  <Balaba_index>
1.77

>  <Harary_index>
89.33

>  <hyper_Wiener_index>
6450

>  <Platt_index>
102

>  <Randic_index>
13.58

>  <Szeged_index>
2372

>  <Wiener_index>
1596

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
471.17

>  <Accessible_Surface_Area>
515.70

>  <ASA_positive>
365.08

>  <ASA_negative>
150.62

>  <ASA_hydrophobic>
299.25

>  <ASA_polar>
216.46

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.03
3.00	-0.21
4.00	-0.73
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.07
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
0.38

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.03
3.00	18.21
4.00	18.73
5.00	18.96
6.00	19.00
7.00	19.00
8.00	19.00
9.00	19.00
10.00	19.01
11.00	19.06
12.00	19.43
13.00	20.29
14.00	21.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.97
3.00	4.79
4.00	4.27
5.00	4.04
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
83.65

>  <resonant_structures>
11

>  <number_of_bonds>
46

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
97.59

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
47.42

>  <minimal_proj_radius>
4.91

$$$$
PE000491
  Mrv0541 05091617042D          

 14 14  0  0  0  0            999 V2000
   -3.2116   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6405   -2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3608    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000491

>  <SMILES>
CCOC(=O)\C=C\C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8.12H.2H2.1H3/b8-5+

>  <INCHI_KEY>
InChIKey=ZOQCEVXVQCPESC-VMPITWQZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.690826662406458

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
192.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O3

>  <JCHEM_IUPAC>
ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.5685562823333328

>  <ALOGPS_LOGS>
-2.25

>  <JCHEM_MASS>
192.2112

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.398663017677137

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954730954072976

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
54.55850000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
ethyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <mass>
192.21

>  <empirical_formula>
C11H12O3

>  <atomic_composition_%w>
C (68.74%) - H (6.29%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
29.58

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.57

>  <topological_PSA>
46.53

>  <molecular_polarizability>
20.73

>  <molecular_polarizability_avg>
20.69

>  <rotatable_bonds>
4

>  <SMILES_format>
CCOC(=O)\C=C\C1=CC=C(O)C=C1

>  <logD>
0.00	2.57
1.00	2.57
2.00	2.57
3.00	2.57
4.00	2.57
5.00	2.57
6.00	2.57
7.00	2.57
8.00	2.55
9.00	2.42
10.00	1.88
11.00	1.05
12.00	0.49
13.00	0.36
14.00	0.34

>  <Balaba_index>
2.06

>  <Harary_index>
35.70

>  <hyper_Wiener_index>
1125

>  <Platt_index>
34

>  <Randic_index>
6.72

>  <Szeged_index>
478

>  <Wiener_index>
358

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
286.18

>  <Accessible_Surface_Area>
435.84

>  <ASA_positive>
302.95

>  <ASA_negative>
132.88

>  <ASA_hydrophobic>
346.12

>  <ASA_polar>
89.71

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.29
10.00	-0.80
11.00	-0.98
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.29
10.00	4.80
11.00	4.98
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.96
9.00	0.71
10.00	0.20
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
54.56

>  <resonant_structures>
7

>  <number_of_bonds>
26

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
26

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.10

>  <maximal_proj_radius>
7.17

>  <minimal_proj_area>
28.13

>  <minimal_proj_radius>
3.80

$$$$
PE000492
  Mrv0541 05091617052D          

 24 24  0  0  1  0            999 V2000
   -1.1674   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8819   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -0.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  6  0  0  0
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 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  1  0  0  0
 18 24  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000492

>  <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5.10-11.14-15.17H.(H.18.19)(H.20.21)/b4-2+/t10-.11-/m1/s1

>  <INCHI_KEY>
InChIKey=SWGKAHCIOQPKFW-JTNORFRNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.01005532628821

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
312.048131982

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O9

>  <JCHEM_IUPAC>
(2R.3R)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <ALOGPS_LOGP>
1.68

>  <JCHEM_LOGP>
0.5979601859999999

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
312.229

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.484001795143949

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9580286110976193

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.345612995541232

>  <JCHEM_POLAR_SURFACE_AREA>
161.59

>  <JCHEM_REFRACTIVITY>
69.74289999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.16e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
caftaric acid

>  <IUPAC_name>
(2R.3R)-2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <mass>
312.23

>  <empirical_formula>
C13H12O9

>  <atomic_composition_%w>
C (50.01%) - H (3.87%) - O (46.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
48.38

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
0.60

>  <topological_PSA>
161.59

>  <molecular_polarizability>
27.01

>  <molecular_polarizability_avg>
28.01

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@](O)(C(O)=O)[C@@]([H])(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	0.60
1.00	0.59
2.00	0.55
3.00	0.27
4.00	-0.59
5.00	-2.06
6.00	-3.85
7.00	-5.30
8.00	-6.17
9.00	-6.63
10.00	-7.30
11.00	-8.11
12.00	-8.64
13.00	-9.31
14.00	-10.73

>  <Balaba_index>
2.39

>  <Harary_index>
71.31

>  <hyper_Wiener_index>
4700

>  <Platt_index>
72

>  <Randic_index>
10.91

>  <Szeged_index>
1437

>  <Wiener_index>
1195

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
372.39

>  <Accessible_Surface_Area>
455.02

>  <ASA_positive>
262.63

>  <ASA_negative>
192.39

>  <ASA_hydrophobic>
179.89

>  <ASA_polar>
275.13

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.56
4.00	-1.17
5.00	-1.76
6.00	-1.97
7.00	-2.00
8.00	-2.06
9.00	-2.38
10.00	-2.87
11.00	-3.04
12.00	-3.39
13.00	-4.17
14.00	-4.82

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.10
3.00	16.55
4.00	17.17
5.00	17.76
6.00	17.97
7.00	18.00
8.00	18.06
9.00	18.38
10.00	18.86
11.00	19.01
12.00	19.24
13.00	20.05
14.00	20.80

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.90
3.00	4.45
4.00	3.83
5.00	3.24
6.00	3.03
7.00	3.00
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.76
13.00	0.95
14.00	0.20

>  <refractivity>
69.74

>  <resonant_structures>
99

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
34

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;0;1;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
89.23

>  <maximal_proj_radius>
8.10

>  <minimal_proj_area>
37.19

>  <minimal_proj_radius>
4.53

$$$$
PE000493
  Mrv0541 05091617052D          

 24 24  0  0  1  0            999 V2000
   -1.1674   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -3.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -1.1970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5964   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -1.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8819   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -1.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -6.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -4.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -5.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -0.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964   -2.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  1  0  0  0
 10 24  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000493

>  <SMILES>
[H][C@](O)(C(O)=O)[C@@]([H])(OC(=O)\C=C/C1=CC=C(O)C(O)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5.10-11.14-15.17H.(H.18.19)(H.20.21)/b4-2-/t10-.11-/m1/s1

>  <INCHI_KEY>
InChIKey=SWGKAHCIOQPKFW-RQVXFDJMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.570384540274336

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
312.048131982

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O9

>  <JCHEM_IUPAC>
(2R.3R)-2-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <ALOGPS_LOGP>
1.68

>  <JCHEM_LOGP>
0.5979601859999999

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
312.229

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.484001795143949

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9580286110976193

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.345612995541232

>  <JCHEM_POLAR_SURFACE_AREA>
161.59

>  <JCHEM_REFRACTIVITY>
69.74290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.16e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <IUPAC_name>
(2R.3R)-2-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic acid

>  <mass>
312.23

>  <empirical_formula>
C13H12O9

>  <atomic_composition_%w>
C (50.01%) - H (3.87%) - O (46.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.71

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
0.60

>  <topological_PSA>
161.59

>  <molecular_polarizability>
27.01

>  <molecular_polarizability_avg>
27.59

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@](O)(C(O)=O)[C@@]([H])(OC(=O)\C=C/C1=CC=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	0.60
1.00	0.59
2.00	0.55
3.00	0.27
4.00	-0.59
5.00	-2.06
6.00	-3.85
7.00	-5.30
8.00	-6.17
9.00	-6.63
10.00	-7.30
11.00	-8.11
12.00	-8.64
13.00	-9.31
14.00	-10.73

>  <Balaba_index>
2.39

>  <Harary_index>
71.31

>  <hyper_Wiener_index>
4700

>  <Platt_index>
72

>  <Randic_index>
10.91

>  <Szeged_index>
1437

>  <Wiener_index>
1195

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
372.28

>  <Accessible_Surface_Area>
444.93

>  <ASA_positive>
260.58

>  <ASA_negative>
184.35

>  <ASA_hydrophobic>
175.65

>  <ASA_polar>
269.28

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.56
4.00	-1.17
5.00	-1.76
6.00	-1.97
7.00	-2.00
8.00	-2.06
9.00	-2.38
10.00	-2.87
11.00	-3.04
12.00	-3.39
13.00	-4.17
14.00	-4.82

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.10
3.00	16.55
4.00	17.17
5.00	17.76
6.00	17.97
7.00	18.00
8.00	18.06
9.00	18.38
10.00	18.86
11.00	19.01
12.00	19.24
13.00	20.05
14.00	20.80

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.90
3.00	4.45
4.00	3.83
5.00	3.24
6.00	3.03
7.00	3.00
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.76
13.00	0.95
14.00	0.20

>  <refractivity>
69.74

>  <resonant_structures>
99

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
34

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
83.14

>  <maximal_proj_radius>
7.07

>  <minimal_proj_area>
42.44

>  <minimal_proj_radius>
4.72

$$$$
PE000494
  Mrv0541 05091617062D          

 22 22  0  0  0  0            999 V2000
    1.3220   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220   -0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -0.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    1.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799    0.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000494

>  <SMILES>
OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C14H14O8/c15-9-4-1-8(2-5-9)3-6-12(19)22-13(14(20)21)10(16)7-11(17)18/h1-6.10.13.15-16H.7H2.(H.17.18)(H.20.21)/b6-3+

>  <INCHI_KEY>
InChIKey=WZHTXSWUIFRTCQ-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.783260036939275

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
310.068867424

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H14O8

>  <JCHEM_IUPAC>
3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

>  <ALOGPS_LOGP>
1.33

>  <JCHEM_LOGP>
0.9863490263333331

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
310.2562

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.908822132819263

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1492507779418455

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.389980557134713

>  <JCHEM_POLAR_SURFACE_AREA>
141.36

>  <JCHEM_REFRACTIVITY>
72.38629999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.79e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

>  <IUPAC_name>
3-hydroxy-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}pentanedioic acid

>  <mass>
310.26

>  <empirical_formula>
C14H14O8

>  <atomic_composition_%w>
C (54.2%) - H (4.55%) - O (41.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
25.99

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
0.99

>  <topological_PSA>
141.36

>  <molecular_polarizability>
28.13

>  <molecular_polarizability_avg>
28.78

>  <rotatable_bonds>
8

>  <SMILES_format>
OC(CC(O)=O)C(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	0.99
1.00	0.98
2.00	0.96
3.00	0.73
4.00	-0.24
5.00	-1.98
6.00	-3.87
7.00	-5.37
8.00	-5.98
9.00	-6.21
10.00	-6.76
11.00	-7.59
12.00	-8.13
13.00	-8.28
14.00	-8.48

>  <Balaba_index>
2.35

>  <Harary_index>
70.36

>  <hyper_Wiener_index>
4896

>  <Platt_index>
58

>  <Randic_index>
10.29

>  <Szeged_index>
1436

>  <Wiener_index>
1220

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
395.11

>  <Accessible_Surface_Area>
467.15

>  <ASA_positive>
290.78

>  <ASA_negative>
176.37

>  <ASA_hydrophobic>
244.10

>  <ASA_polar>
223.05

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.52
4.00	-1.43
5.00	-1.91
6.00	-1.99
7.00	-2.00
8.00	-2.04
9.00	-2.29
10.00	-2.80
11.00	-2.98
12.00	-3.00
13.00	-3.06
14.00	-3.38

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.01
2.00	14.07
3.00	14.49
4.00	15.46
5.00	15.92
6.00	15.99
7.00	16.00
8.00	16.04
9.00	16.29
10.00	16.80
11.00	16.98
12.00	17.00
13.00	17.06
14.00	17.38

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.93
3.00	3.51
4.00	2.54
5.00	2.08
6.00	2.01
7.00	2.00
8.00	1.96
9.00	1.71
10.00	1.20
11.00	1.02
12.00	1.00
13.00	0.94
14.00	0.62

>  <refractivity>
72.39

>  <resonant_structures>
63

>  <number_of_bonds>
36

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
36

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
85.34

>  <maximal_proj_radius>
7.56

>  <minimal_proj_area>
45.88

>  <minimal_proj_radius>
4.80

$$$$
PE000495
  Mrv0541 05091617072D          

 21 21  0  0  0  0            999 V2000
    0.1042    3.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    1.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    3.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5346   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -2.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653   -1.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -3.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000495

>  <SMILES>
OC(C(OC(=O)\C=C/C1=CC=C(O)C=C1)C(O)=O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6.10-11.14.16H.(H.17.18)(H.19.20)/b6-3-

>  <INCHI_KEY>
InChIKey=INYJZRKTYXTZHP-UTCJRWHESA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.438028227181356

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
296.05321736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O8

>  <JCHEM_IUPAC>
2-hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <ALOGPS_LOGP>
1.49

>  <JCHEM_LOGP>
0.9015255076666668

>  <ALOGPS_LOGS>
-2.54

>  <JCHEM_MASS>
296.2296

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.630014618327391

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.151380429466035

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.345612995541209

>  <JCHEM_POLAR_SURFACE_AREA>
141.36

>  <JCHEM_REFRACTIVITY>
67.76200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <IUPAC_name>
2-hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <mass>
296.23

>  <empirical_formula>
C13H12O8

>  <atomic_composition_%w>
C (52.71%) - H (4.08%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
61.98

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
0.90

>  <topological_PSA>
141.36

>  <molecular_polarizability>
26.32

>  <molecular_polarizability_avg>
26.44

>  <rotatable_bonds>
7

>  <SMILES_format>
OC(C(OC(=O)\C=C/C1=CC=C(O)C=C1)C(O)=O)C(O)=O

>  <logD>
0.00	0.90
1.00	0.90
2.00	0.87
3.00	0.67
4.00	-0.08
5.00	-1.46
6.00	-3.25
7.00	-4.81
8.00	-5.77
9.00	-6.24
10.00	-6.84
11.00	-7.67
12.00	-8.24
13.00	-8.52
14.00	-9.14

>  <Balaba_index>
2.23

>  <Harary_index>
66.23

>  <hyper_Wiener_index>
4085

>  <Platt_index>
56

>  <Randic_index>
9.81

>  <Szeged_index>
1264

>  <Wiener_index>
1060

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
362.96

>  <Accessible_Surface_Area>
427.13

>  <ASA_positive>
254.41

>  <ASA_negative>
172.72

>  <ASA_hydrophobic>
200.43

>  <ASA_polar>
226.70

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.44
4.00	-1.07
5.00	-1.70
6.00	-1.96
7.00	-2.00
8.00	-2.04
9.00	-2.29
10.00	-2.80
11.00	-2.98
12.00	-3.05
13.00	-3.34
14.00	-3.84

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.01
2.00	14.07
3.00	14.43
4.00	15.07
5.00	15.69
6.00	15.96
7.00	16.00
8.00	16.04
9.00	16.29
10.00	16.80
11.00	16.98
12.00	17.05
13.00	17.34
14.00	17.84

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.93
3.00	3.57
4.00	2.93
5.00	2.31
6.00	2.04
7.00	2.00
8.00	1.96
9.00	1.71
10.00	1.20
11.00	1.02
12.00	0.95
13.00	0.66
14.00	0.16

>  <refractivity>
67.76

>  <resonant_structures>
63

>  <number_of_bonds>
33

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
33

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
78.34

>  <maximal_proj_radius>
6.78

>  <minimal_proj_area>
44.10

>  <minimal_proj_radius>
4.43

$$$$
2518
  Mrv0541 05091617082D          

 13 13  0  0  0  0            999 V2000
    3.5220    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000496

>  <SMILES>
OC(=O)C=CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5.10-11H.(H.12.13)/b4-2+

>  <INCHI_KEY>
InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.141507273087647

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
180.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O4

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.67

>  <JCHEM_LOGP>
1.5289556166666665

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
180.1574

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.276438360694183

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.843839447341578

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
47.0217

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
caffeic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <mass>
180.16

>  <empirical_formula>
C9H8O4

>  <atomic_composition_%w>
C (60%) - H (4.48%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
9.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.53

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.45

>  <molecular_polarizability_avg>
17.14

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.53
1.00	1.53
2.00	1.52
3.00	1.47
4.00	1.14
5.00	0.35
6.00	-0.61
7.00	-1.48
8.00	-1.93
9.00	-2.17
10.00	-2.78
11.00	-3.61
12.00	-4.15
13.00	-4.65
14.00	-5.46

>  <Balaba_index>
2.04

>  <Harary_index>
32.93

>  <hyper_Wiener_index>
748

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
386

>  <Wiener_index>
270

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
225.93

>  <Accessible_Surface_Area>
324.56

>  <ASA_positive>
195.95

>  <ASA_negative>
128.61

>  <ASA_hydrophobic>
159.14

>  <ASA_polar>
165.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.13
4.00	-0.59
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.05
9.00	-1.35
10.00	-1.84
11.00	-2.02
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.13
4.00	8.59
5.00	8.93
6.00	8.99
7.00	9.00
8.00	9.05
9.00	9.35
10.00	9.84
11.00	10.00
12.00	10.17
13.00	10.67
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.87
4.00	2.41
5.00	2.07
6.00	2.01
7.00	2.00
8.00	1.95
9.00	1.65
10.00	1.16
11.00	1.00
12.00	0.83
13.00	0.33
14.00	0.05

>  <refractivity>
47.02

>  <resonant_structures>
11

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.27

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
21.92

>  <minimal_proj_radius>
3.81

$$$$
2518
  Mrv0541 05091617092D          

 13 13  0  0  0  0            999 V2000
    3.5220    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  3  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000497

>  <SMILES>
OC(=O)C=CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5.10-11H.(H.12.13)/b4-2+

>  <INCHI_KEY>
InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.141507273087647

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
180.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O4

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.67

>  <JCHEM_LOGP>
1.5289556166666665

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
180.1574

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.276438360694183

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.843839447341578

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.283746523508147

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
47.0217

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
caffeic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)prop-2-enoic acid

>  <mass>
180.16

>  <empirical_formula>
C9H8O4

>  <atomic_composition_%w>
C (60%) - H (4.48%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
9.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.53

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.45

>  <molecular_polarizability_avg>
17.14

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.53
1.00	1.53
2.00	1.52
3.00	1.47
4.00	1.14
5.00	0.35
6.00	-0.61
7.00	-1.48
8.00	-1.93
9.00	-2.17
10.00	-2.78
11.00	-3.61
12.00	-4.15
13.00	-4.65
14.00	-5.46

>  <Balaba_index>
2.04

>  <Harary_index>
32.93

>  <hyper_Wiener_index>
748

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
386

>  <Wiener_index>
270

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
225.93

>  <Accessible_Surface_Area>
324.56

>  <ASA_positive>
195.95

>  <ASA_negative>
128.61

>  <ASA_hydrophobic>
159.14

>  <ASA_polar>
165.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.13
4.00	-0.59
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.05
9.00	-1.35
10.00	-1.84
11.00	-2.02
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.13
4.00	8.59
5.00	8.93
6.00	8.99
7.00	9.00
8.00	9.05
9.00	9.35
10.00	9.84
11.00	10.00
12.00	10.17
13.00	10.67
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.87
4.00	2.41
5.00	2.07
6.00	2.01
7.00	2.00
8.00	1.95
9.00	1.65
10.00	1.16
11.00	1.00
12.00	0.83
13.00	0.33
14.00	0.05

>  <refractivity>
47.02

>  <resonant_structures>
11

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.27

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
21.92

>  <minimal_proj_radius>
3.81

$$$$
322
  Mrv0541 05091617092D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000498

>  <SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6.10H.(H.11.12)/b6-3+

>  <INCHI_KEY>
InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.264607164219083

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
164.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O3

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.74

>  <JCHEM_LOGP>
1.832520938333333

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
164.158

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.514999459959913

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.20224154897257

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
45.0408

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroxycinnamic acid

>  <IUPAC_name>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <mass>
164.16

>  <empirical_formula>
C9H8O3

>  <atomic_composition_%w>
C (65.85%) - H (4.91%) - O (29.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
16.70

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.83

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.81

>  <molecular_polarizability_avg>
16.26

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=CC=C(O)C=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.81
4.00	1.62
5.00	0.97
6.00	0.04
7.00	-0.89
8.00	-1.52
9.00	-1.79
10.00	-2.29
11.00	-3.12
12.00	-3.74
13.00	-3.90
14.00	-3.92

>  <Balaba_index>
2.09

>  <Harary_index>
28.78

>  <hyper_Wiener_index>
611

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
319

>  <Wiener_index>
223

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
216.70

>  <Accessible_Surface_Area>
320.43

>  <ASA_positive>
197.76

>  <ASA_negative>
122.68

>  <ASA_hydrophobic>
190.08

>  <ASA_polar>
130.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.39
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.23
10.00	-1.75
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.06
4.00	6.39
5.00	6.86
6.00	6.98
7.00	7.00
8.00	7.03
9.00	7.23
10.00	7.75
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.94
4.00	1.61
5.00	1.14
6.00	1.02
7.00	1.00
8.00	0.97
9.00	0.77
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.04

>  <resonant_structures>
7

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.25

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
19.53

>  <minimal_proj_radius>
3.51

$$$$
709
  Mrv0541 05091617102D          

 14 14  0  0  0  0            999 V2000
    3.5220    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  3  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000499

>  <SMILES>
COC1=C(O)C=CC(C=CC(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6.11H.1H3.(H.12.13)/b5-3+

>  <INCHI_KEY>
InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.18010367078505

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
194.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O4

>  <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.58

>  <JCHEM_LOGP>
1.6748496726666668

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
194.184

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.982313122850206

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.967348390034949

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.893961532200874

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
51.504000000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
9.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <mass>
194.18

>  <empirical_formula>
C10H10O4

>  <atomic_composition_%w>
C (61.85%) - H (5.19%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
32.46

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.67

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.35

>  <molecular_polarizability_avg>
19.18

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(C=CC(O)=O)=C1

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.67
3.00	1.63
4.00	1.36
5.00	0.61
6.00	-0.35
7.00	-1.24
8.00	-1.74
9.00	-1.88
10.00	-2.16
11.00	-2.88
12.00	-3.65
13.00	-3.97
14.00	-4.03

>  <Balaba_index>
2.27

>  <Harary_index>
36.81

>  <hyper_Wiener_index>
945

>  <Platt_index>
36

>  <Randic_index>
6.63

>  <Szeged_index>
466

>  <Wiener_index>
330

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
264.42

>  <Accessible_Surface_Area>
378.99

>  <ASA_positive>
257.84

>  <ASA_negative>
121.15

>  <ASA_hydrophobic>
240.57

>  <ASA_polar>
138.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.52
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.09
10.00	-1.51
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.10
4.00	8.52
5.00	8.92
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.09
10.00	9.51
11.00	9.91
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.90
4.00	1.48
5.00	1.08
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.91
10.00	0.49
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
51.50

>  <resonant_structures>
11

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
66.37

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
29.25

>  <minimal_proj_radius>
4.16

$$$$
322
  Mrv0541 05091617112D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000500

>  <SMILES>
OC(=O)C=CC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6.10H.(H.11.12)/b6-3+

>  <INCHI_KEY>
InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.264607164219083

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
164.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O3

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.74

>  <JCHEM_LOGP>
1.832520938333333

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
164.158

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.514999459959913

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.20224154897257

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954717586543567

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
45.0408

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.02e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroxycinnamic acid

>  <IUPAC_name>
3-(4-hydroxyphenyl)prop-2-enoic acid

>  <mass>
164.16

>  <empirical_formula>
C9H8O3

>  <atomic_composition_%w>
C (65.85%) - H (4.91%) - O (29.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
16.70

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.83

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.81

>  <molecular_polarizability_avg>
16.26

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)C=CC1=CC=C(O)C=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.81
4.00	1.62
5.00	0.97
6.00	0.04
7.00	-0.89
8.00	-1.52
9.00	-1.79
10.00	-2.29
11.00	-3.12
12.00	-3.74
13.00	-3.90
14.00	-3.92

>  <Balaba_index>
2.09

>  <Harary_index>
28.78

>  <hyper_Wiener_index>
611

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
319

>  <Wiener_index>
223

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
216.70

>  <Accessible_Surface_Area>
320.43

>  <ASA_positive>
197.76

>  <ASA_negative>
122.68

>  <ASA_hydrophobic>
190.08

>  <ASA_polar>
130.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.39
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.23
10.00	-1.75
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.06
4.00	6.39
5.00	6.86
6.00	6.98
7.00	7.00
8.00	7.03
9.00	7.23
10.00	7.75
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.94
4.00	1.61
5.00	1.14
6.00	1.02
7.00	1.00
8.00	0.97
9.00	0.77
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.04

>  <resonant_structures>
7

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.25

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
19.53

>  <minimal_proj_radius>
3.51

$$$$
PE000501
  Mrv0541 05091617122D          

 14 14  0  0  0  0            999 V2000
   -1.8147   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000501

>  <SMILES>
COC1=C(O)C=CC(\C=C/C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6.11H.1H3.(H.12.13)/b5-3-

>  <INCHI_KEY>
InChIKey=KSEBMYQBYZTDHS-HYXAFXHYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.79571771240594

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
194.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O4

>  <JCHEM_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.58

>  <JCHEM_LOGP>
1.6748496726666668

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
194.184

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.982312686134675

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.26734883298399

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.893961538434384

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
51.50400000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
9.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <mass>
194.18

>  <empirical_formula>
C10H10O4

>  <atomic_composition_%w>
C (61.85%) - H (5.19%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
24.28

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.67

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.35

>  <molecular_polarizability_avg>
18.80

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(\C=C/C(O)=O)=CC=C1O

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.65
3.00	1.49
4.00	0.87
5.00	-0.06
6.00	-0.99
7.00	-1.64
8.00	-1.83
9.00	-1.89
10.00	-2.16
11.00	-2.88
12.00	-3.65
13.00	-3.97
14.00	-4.03

>  <Balaba_index>
2.27

>  <Harary_index>
36.81

>  <hyper_Wiener_index>
945

>  <Platt_index>
36

>  <Randic_index>
6.63

>  <Szeged_index>
466

>  <Wiener_index>
330

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
262.63

>  <Accessible_Surface_Area>
355.79

>  <ASA_positive>
255.76

>  <ASA_negative>
100.03

>  <ASA_hydrophobic>
236.20

>  <ASA_polar>
119.59

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.84
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.09
10.00	-1.51
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.01
2.00	8.05
3.00	8.35
4.00	8.84
5.00	8.98
6.00	9.00
7.00	9.00
8.00	9.01
9.00	9.09
10.00	9.51
11.00	9.91
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	1.99
2.00	1.95
3.00	1.65
4.00	1.16
5.00	1.02
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.91
10.00	0.49
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
51.50

>  <resonant_structures>
11

>  <number_of_bonds>
24

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;0;0;0;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.20

>  <maximal_proj_radius>
5.27

>  <minimal_proj_area>
33.03

>  <minimal_proj_radius>
4.34

$$$$
16848
  Mrv0541 05091617132D          

 15 15  0  0  0  0            999 V2000
    3.7935    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  3  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000502

>  <SMILES>
COC1=C(OC)C=C(C=CC(O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H.1-2H3.(H.12.13)/b6-4+

>  <INCHI_KEY>
InChIKey=HJBWJAPEBGSQPR-GQCTYLIASA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.23738890880869

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
208.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O4

>  <JCHEM_IUPAC>
3-(3.4-dimethoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
2.50

>  <JCHEM_LOGP>
1.8207437286666668

>  <ALOGPS_LOGS>
-2.72

>  <JCHEM_MASS>
208.2106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.074137255087425

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.592701282856597

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
55.98630000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.00e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dimethoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
3-(3.4-dimethoxyphenyl)prop-2-enoic acid

>  <mass>
208.21

>  <empirical_formula>
C11H12O4

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
45.59

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.82

>  <topological_PSA>
55.76

>  <molecular_polarizability>
21.25

>  <molecular_polarizability_avg>
21.24

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(OC)C=C(C=CC(O)=O)C=C1

>  <logD>
0.00	1.82
1.00	1.82
2.00	1.82
3.00	1.79
4.00	1.56
5.00	0.85
6.00	-0.10
7.00	-1.01
8.00	-1.56
9.00	-1.69
10.00	-1.71
11.00	-1.71
12.00	-1.71
13.00	-1.71
14.00	-1.71

>  <Balaba_index>
2.17

>  <Harary_index>
40.78

>  <hyper_Wiener_index>
1196

>  <Platt_index>
38

>  <Randic_index>
7.17

>  <Szeged_index>
562

>  <Wiener_index>
400

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
301.66

>  <Accessible_Surface_Area>
432.68

>  <ASA_positive>
317.23

>  <ASA_negative>
115.45

>  <ASA_hydrophobic>
317.10

>  <ASA_polar>
115.58

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.08
4.00	-0.46
5.00	-0.89
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.08
4.00	8.46
5.00	8.89
6.00	8.99
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.92
4.00	0.54
5.00	0.11
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
55.99

>  <resonant_structures>
11

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
70.85

>  <maximal_proj_radius>
6.59

>  <minimal_proj_area>
34.28

>  <minimal_proj_radius>
4.15

$$$$
PE000503
  Mrv0541 05091617132D          

 14 14  0  0  0  0            999 V2000
   -0.4946    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000503

>  <SMILES>
OC(=O)\C=C\C1=C(O)C(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4.10.13-14H.(H.11.12)/b4-2+

>  <INCHI_KEY>
InChIKey=RHGWNBSOWGUGPA-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.05477525105934

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
196.037173366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O5

>  <JCHEM_IUPAC>
(2E)-3-(2.3.4-trihydroxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
1.48

>  <JCHEM_LOGP>
1.2253902949999997

>  <ALOGPS_LOGS>
-2.14

>  <JCHEM_MASS>
196.1568

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.87582311334923

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.377136556118188

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.978656611834137

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
49.0026

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.43e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2.3.4-trihydroxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-(2.3.4-trihydroxyphenyl)prop-2-enoic acid

>  <mass>
196.16

>  <empirical_formula>
C9H8O5

>  <atomic_composition_%w>
C (55.11%) - H (4.11%) - O (40.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
29.96

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
1.23

>  <topological_PSA>
97.99

>  <molecular_polarizability>
18.12

>  <molecular_polarizability_avg>
18.05

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)\C=C\C1=C(O)C(O)=C(O)C=C1

>  <logD>
0.00	1.23
1.00	1.22
2.00	1.21
3.00	1.07
4.00	0.51
5.00	-0.40
6.00	-1.35
7.00	-2.05
8.00	-2.32
9.00	-2.67
10.00	-3.45
11.00	-4.38
12.00	-5.31
13.00	-6.16
14.00	-6.66

>  <Balaba_index>
2.39

>  <Harary_index>
37.55

>  <hyper_Wiener_index>
866

>  <Platt_index>
38

>  <Randic_index>
6.52

>  <Szeged_index>
449

>  <Wiener_index>
316

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
236.35

>  <Accessible_Surface_Area>
327.26

>  <ASA_positive>
203.08

>  <ASA_negative>
124.18

>  <ASA_hydrophobic>
131.91

>  <ASA_polar>
195.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.12
9.00	-1.57
10.00	-1.94
11.00	-2.07
12.00	-2.49
13.00	-3.27
14.00	-3.85

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.04
3.00	10.30
4.00	10.81
5.00	10.98
6.00	11.00
7.00	11.01
8.00	11.12
9.00	11.58
10.00	12.00
11.00	12.41
12.00	12.88
13.00	13.02
14.00	13.23

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	3.96
3.00	3.70
4.00	3.19
5.00	3.02
6.00	3.00
7.00	2.99
8.00	2.88
9.00	2.42
10.00	2.00
11.00	1.59
12.00	1.12
13.00	0.98
14.00	0.77

>  <refractivity>
49.00

>  <resonant_structures>
19

>  <number_of_bonds>
22

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;0;1;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
63.36

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
25.06

>  <minimal_proj_radius>
3.94

$$$$
5281764
  Mrv0541 05091617142D          

 34 35  0  0  1  0            999 V2000
    4.9509   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 17  1  0  0  0  0
 13  2  1  1  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  2  0  0  0  0
 19 27  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000506

>  <SMILES>
OC(=O)[C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@H](C(O)=O)OC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10.19-20.23-26H.(H.29.30)(H.31.32)/b7-3+.8-4+/t19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=YDDGKXBLOXEEMN-IABMMNSOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.339565112010156

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
474.07982604

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H18O12

>  <JCHEM_IUPAC>
(2R.3R)-2.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid

>  <ALOGPS_LOGP>
3.48

>  <JCHEM_LOGP>
3.0247202606666663

>  <ALOGPS_LOGS>
-4.04

>  <JCHEM_MASS>
474.3711

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.684576453831155

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.716940919941811

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.283762525890698

>  <JCHEM_POLAR_SURFACE_AREA>
208.11999999999995

>  <JCHEM_REFRACTIVITY>
113.27240000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
4.30e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cichoric acid

>  <IUPAC_name>
(2R.3R)-2.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})butanedioic acid

>  <mass>
474.37

>  <empirical_formula>
C22H18O12

>  <atomic_composition_%w>
C (55.7%) - H (3.82%) - O (40.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.82

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
3.02

>  <topological_PSA>
208.12

>  <molecular_polarizability>
43.27

>  <molecular_polarizability_avg>
43.34

>  <rotatable_bonds>
11

>  <SMILES_format>
OC(=O)[C@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)[C@@H](OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	3.02
1.00	3.02
2.00	2.95
3.00	2.55
4.00	1.64
5.00	0.28
6.00	-1.40
7.00	-2.74
8.00	-3.66
9.00	-4.38
10.00	-5.71
11.00	-7.34
12.00	-8.35
13.00	-9.38
14.00	-11.01

>  <Balaba_index>
1.73

>  <Harary_index>
133.40

>  <hyper_Wiener_index>
21663

>  <Platt_index>
96

>  <Randic_index>
15.97

>  <Szeged_index>
4865

>  <Wiener_index>
4045

>  <Wiener_polarity>
50

>  <vdwaals_surface_area>
564.67

>  <Accessible_Surface_Area>
653.10

>  <ASA_positive>
401.31

>  <ASA_negative>
251.79

>  <ASA_hydrophobic>
306.57

>  <ASA_polar>
346.53

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.54
4.00	-1.20
5.00	-1.80
6.00	-1.98
7.00	-2.02
8.00	-2.17
9.00	-2.94
10.00	-3.80
11.00	-4.08
12.00	-4.67
13.00	-5.60
14.00	-5.95

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.02
2.00	20.16
3.00	20.68
4.00	21.12
5.00	21.67
6.00	21.96
7.00	22.01
8.00	22.12
9.00	22.76
10.00	23.73
11.00	24.02
12.00	24.39
13.00	25.42
14.00	25.92

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.84
3.00	5.32
4.00	4.88
5.00	4.33
6.00	4.04
7.00	3.99
8.00	3.88
9.00	3.24
10.00	2.27
11.00	1.98
12.00	1.61
13.00	0.58
14.00	0.08

>  <refractivity>
113.27

>  <resonant_structures>
85

>  <number_of_bonds>
53

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
52

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
22

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
122.01

>  <maximal_proj_radius>
7.39

>  <minimal_proj_area>
75.09

>  <minimal_proj_radius>
7.06

$$$$
PE000507
  Mrv0541 05091617152D          

 28 29  0  0  0  0            999 V2000
   -0.6813    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -1.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -0.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664    1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000507

>  <SMILES>
COC1=C(O)C(=CC(\C=C\C(O)=O)=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h3-10.25-26H.1-2H3.(H.21.22)(H.23.24)/b5-3+.6-4+

>  <INCHI_KEY>
InChIKey=LBQZVWQOPFFQJI-GGWOSOGESA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.08654381216658

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
386.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O8

>  <JCHEM_IUPAC>
(2E)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
2.99

>  <JCHEM_LOGP>
3.023678891333333

>  <ALOGPS_LOGS>
-4.54

>  <JCHEM_MASS>
386.3521

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.9169799573211455

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.305431780769453

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.5967981212061

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
102.08619999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.12e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

>  <mass>
386.35

>  <empirical_formula>
C20H18O8

>  <atomic_composition_%w>
C (62.17%) - H (4.7%) - O (33.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
81.40

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
3.02

>  <topological_PSA>
133.52

>  <molecular_polarizability>
39.29

>  <molecular_polarizability_avg>
39.09

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(\C=C\C(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(\C=C\C(O)=O)=C1

>  <logD>
0.00	3.02
1.00	3.02
2.00	3.00
3.00	2.83
4.00	1.95
5.00	0.22
6.00	-1.70
7.00	-3.28
8.00	-3.95
9.00	-4.24
10.00	-5.10
11.00	-6.63
12.00	-7.82
13.00	-8.21
14.00	-8.27

>  <Balaba_index>
1.98

>  <Harary_index>
107.01

>  <hyper_Wiener_index>
7994

>  <Platt_index>
80

>  <Randic_index>
13.26

>  <Szeged_index>
2976

>  <Wiener_index>
2032

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
499.30

>  <Accessible_Surface_Area>
632.71

>  <ASA_positive>
426.86

>  <ASA_negative>
205.85

>  <ASA_hydrophobic>
377.56

>  <ASA_polar>
255.15

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.44
4.00	-1.38
5.00	-1.90
6.00	-1.99
7.00	-2.01
8.00	-2.07
9.00	-2.53
10.00	-3.49
11.00	-3.93
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.05
3.00	16.40
4.00	17.42
5.00	17.92
6.00	17.99
7.00	18.01
8.00	18.06
9.00	18.43
10.00	19.34
11.00	19.89
12.00	19.99
13.00	20.00
14.00	20.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	3.95
3.00	3.60
4.00	2.58
5.00	2.08
6.00	2.01
7.00	1.99
8.00	1.94
9.00	1.57
10.00	0.66
11.00	0.11
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
102.09

>  <resonant_structures>
76

>  <number_of_bonds>
47

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
113.61

>  <maximal_proj_radius>
8.52

>  <minimal_proj_area>
61.26

>  <minimal_proj_radius>
7.59

$$$$
PE000508
  Mrv0541 05091617162D          

 28 29  0  0  0  0            999 V2000
    0.1229   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550   -2.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443   -1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    2.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000508

>  <SMILES>
COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10.21.24H.1-2H3.(H.22.23)(H.25.26)/b6-4-.14-8+

>  <INCHI_KEY>
InChIKey=DEPVSDIYICBTJE-FGDQGFBNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.499291383513025

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
386.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O8

>  <JCHEM_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
3.11

>  <JCHEM_LOGP>
3.0445413246666657

>  <ALOGPS_LOGS>
-4.35

>  <JCHEM_MASS>
386.3521

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.6565181303989838

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.853838313785866

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.595257610197013

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
101.40209999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.74e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <mass>
386.35

>  <empirical_formula>
C20H18O8

>  <atomic_composition_%w>
C (62.17%) - H (4.7%) - O (33.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.11

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
3.04

>  <topological_PSA>
133.52

>  <molecular_polarizability>
38.05

>  <molecular_polarizability_avg>
37.48

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O

>  <logD>
0.00	3.04
1.00	3.04
2.00	2.99
3.00	2.61
4.00	1.38
5.00	-0.45
6.00	-2.29
7.00	-3.55
8.00	-3.96
9.00	-4.13
10.00	-4.79
11.00	-6.31
12.00	-7.70
13.00	-8.18
14.00	-8.25

>  <Balaba_index>
1.94

>  <Harary_index>
106.49

>  <hyper_Wiener_index>
8232

>  <Platt_index>
80

>  <Randic_index>
13.26

>  <Szeged_index>
2892

>  <Wiener_index>
2060

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
497.57

>  <Accessible_Surface_Area>
580.26

>  <ASA_positive>
421.00

>  <ASA_negative>
159.26

>  <ASA_hydrophobic>
363.78

>  <ASA_polar>
216.48

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.86
4.00	-1.72
5.00	-1.97
6.00	-2.00
7.00	-2.00
8.00	-2.04
9.00	-2.34
10.00	-3.29
11.00	-3.89
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.13
3.00	16.74
4.00	17.65
5.00	17.96
6.00	18.00
7.00	18.00
8.00	18.03
9.00	18.26
10.00	19.19
11.00	19.87
12.00	19.99
13.00	20.00
14.00	20.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.87
3.00	3.26
4.00	2.35
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.74
10.00	0.81
11.00	0.13
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
101.40

>  <resonant_structures>
175

>  <number_of_bonds>
47

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;1;1;1;0;0;0;0;0;0;0;0;1;1;1;0;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
90.12

>  <maximal_proj_radius>
6.52

>  <minimal_proj_area>
63.59

>  <minimal_proj_radius>
5.72

$$$$
PE000509
  Mrv0541 05091617172D          

 53 56  0  0  0  0            999 V2000
    2.9665   -4.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -3.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -2.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -3.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -2.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -5.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -4.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -4.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -2.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -1.1218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    2.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    5.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    2.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8170    2.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576    2.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9325    1.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339    0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    3.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    4.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    4.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    4.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    4.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    4.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 52  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000509

>  <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C34H42O19/c1-45-17-9-15(10-18(46-2)25(17)38)5-7-23(36)52-32-30(43)28(41)22(14-49-33-31(44)29(42)27(40)21(13-35)50-33)51-34(32)53-24(37)8-6-16-11-19(47-3)26(39)20(12-16)48-4/h5-12.21-22.27-35.38-44H.13-14H2.1-4H3/b7-5+.8-6+

>  <INCHI_KEY>
InChIKey=MBGNTECDWBKCKH-KQQUZDAGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.92802899530813

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
754.232029162

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C34H42O19

>  <JCHEM_IUPAC>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.89

>  <JCHEM_LOGP>
0.12659086633333327

>  <ALOGPS_LOGS>
-3.35

>  <JCHEM_MASS>
754.6859

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.588544662879798

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.987170695214031

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

>  <JCHEM_POLAR_SURFACE_AREA>
279.04999999999995

>  <JCHEM_REFRACTIVITY>
177.28669999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
3.36e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <IUPAC_name>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
754.69

>  <empirical_formula>
C34H42O19

>  <atomic_composition_%w>
C (54.11%) - H (5.61%) - O (40.28%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
351.47

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
8

>  <logP>
0.13

>  <topological_PSA>
279.05

>  <molecular_polarizability>
70.35

>  <molecular_polarizability_avg>
72.93

>  <rotatable_bonds>
16

>  <SMILES_format>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

>  <logD>
0.00	0.13
1.00	0.13
2.00	0.13
3.00	0.13
4.00	0.13
5.00	0.13
6.00	0.13
7.00	0.12
8.00	0.08
9.00	-0.23
10.00	-1.42
11.00	-3.07
12.00	-4.24
13.00	-5.67
14.00	-8.45

>  <Balaba_index>
1.39

>  <Harary_index>
258.53

>  <hyper_Wiener_index>
81029

>  <Platt_index>
158

>  <Randic_index>
25.25

>  <Szeged_index>
17280

>  <Wiener_index>
12632

>  <Wiener_polarity>
93

>  <vdwaals_surface_area>
1006.75

>  <Accessible_Surface_Area>
998.36

>  <ASA_positive>
766.12

>  <ASA_negative>
232.24

>  <ASA_hydrophobic>
694.59

>  <ASA_polar>
303.77

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.14
9.00	-0.85
10.00	-1.76
11.00	-2.08
12.00	-2.72
13.00	-4.24
14.00	-5.85

>  <isoelectric_point>
3.05

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.00
7.00	34.01
8.00	34.10
9.00	34.68
10.00	35.68
11.00	36.04
12.00	36.58
13.00	38.01
14.00	39.57

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.90
9.00	7.32
10.00	6.32
11.00	5.96
12.00	5.42
13.00	3.99
14.00	2.43

>  <refractivity>
177.29

>  <resonant_structures>
100

>  <number_of_bonds>
98

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
44

>  <aromatic_bonds>
12

>  <chain_bonds>
32

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
95

>  <aliphatic_atoms>
41

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
29

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
157.70

>  <maximal_proj_radius>
10.22

>  <minimal_proj_area>
101.19

>  <minimal_proj_radius>
6.59

$$$$
PE000510
  Mrv0541 05091617182D          

 51 54  0  0  0  0            999 V2000
    2.7693   -4.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -4.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -3.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -2.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -5.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -4.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -2.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -1.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    4.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    5.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    2.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    1.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    0.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    4.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917    4.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  2  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000510

>  <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12.21-22.26-35.38-43H.13-14H2.1-3H3/b8-5+.9-6+

>  <INCHI_KEY>
InChIKey=QYKVHEQRAXPEEL-XVYDYJIPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
16

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.80135282151184

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
724.221464476

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O18

>  <JCHEM_IUPAC>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.88

>  <JCHEM_LOGP>
0.28426213200000017

>  <ALOGPS_LOGS>
-3.29

>  <JCHEM_MASS>
724.6599

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.966527827906722

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.186297828852574

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

>  <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

>  <JCHEM_REFRACTIVITY>
170.82349999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
3.70e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <IUPAC_name>
4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
724.66

>  <empirical_formula>
C33H40O18

>  <atomic_composition_%w>
C (54.7%) - H (5.56%) - O (39.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
319.01

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
8

>  <logP>
0.28

>  <topological_PSA>
269.82

>  <molecular_polarizability>
67.79

>  <molecular_polarizability_avg>
69.80

>  <rotatable_bonds>
15

>  <SMILES_format>
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)=CC=C1O

>  <logD>
0.00	0.28
1.00	0.28
2.00	0.28
3.00	0.28
4.00	0.28
5.00	0.28
6.00	0.28
7.00	0.28
8.00	0.26
9.00	0.05
10.00	-0.86
11.00	-2.46
12.00	-3.91
13.00	-5.52
14.00	-8.33

>  <Balaba_index>
1.29

>  <Harary_index>
244.33

>  <hyper_Wiener_index>
71870

>  <Platt_index>
152

>  <Randic_index>
24.31

>  <Szeged_index>
15666

>  <Wiener_index>
11426

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
955.20

>  <Accessible_Surface_Area>
921.95

>  <ASA_positive>
707.05

>  <ASA_negative>
214.90

>  <ASA_hydrophobic>
631.65

>  <ASA_polar>
290.30

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.49
10.00	-1.40
11.00	-2.01
12.00	-2.72
13.00	-4.24
14.00	-5.85

>  <isoelectric_point>
3.21

>  <H_bonds_acceptors_multiplicity>
32

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	32.00
1.00	32.00
2.00	32.00
3.00	32.00
4.00	32.00
5.00	32.00
6.00	32.00
7.00	32.01
8.00	32.06
9.00	32.46
10.00	33.42
11.00	33.99
12.00	34.58
13.00	36.01
14.00	37.57

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.94
9.00	7.54
10.00	6.58
11.00	6.01
12.00	5.42
13.00	3.99
14.00	2.43

>  <refractivity>
170.82

>  <resonant_structures>
121

>  <number_of_bonds>
94

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
12

>  <chain_bonds>
30

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
91

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
27

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
150.40

>  <maximal_proj_radius>
10.06

>  <minimal_proj_area>
98.54

>  <minimal_proj_radius>
6.70

$$$$
Structure #1
  Mrv0541 05091617192D          

 59 62  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4665    0.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -1.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -0.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 49  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 47  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 48  1  6  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
  1 50  1  6  0  0  0
  3 51  1  6  0  0  0
  4 52  1  1  0  0  0
  5 53  1  6  0  0  0
  6 54  1  1  0  0  0
 10 55  1  6  0  0  0
 12 56  1  6  0  0  0
 13 57  1  1  0  0  0
 14 58  1  6  0  0  0
 15 59  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000511

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12.21-22.25-35.38-42H.13-14H2.1-2H3/b9-5+.10-6+/t21-.22-.25-.26-.27+.28+.29-.30-.31-.32+/m1/s1

>  <INCHI_KEY>
InChIKey=DTGPXHDRUSYIIK-ANORCUJWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.11011599469401

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
694.21089979

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C32H38O17

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.82

>  <JCHEM_LOGP>
0.4419333976666669

>  <ALOGPS_LOGS>
-3.22

>  <JCHEM_MASS>
694.6339

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.164706502379003

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.565231781544902

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

>  <JCHEM_POLAR_SURFACE_AREA>
260.59

>  <JCHEM_REFRACTIVITY>
164.36030000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
4.19e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
694.63

>  <empirical_formula>
C32H38O17

>  <atomic_composition_%w>
C (55.33%) - H (5.51%) - O (39.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
278.27

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
0.44

>  <topological_PSA>
260.59

>  <molecular_polarizability>
65.23

>  <molecular_polarizability_avg>
68.11

>  <rotatable_bonds>
14

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.44
1.00	0.44
2.00	0.44
3.00	0.44
4.00	0.44
5.00	0.44
6.00	0.44
7.00	0.44
8.00	0.43
9.00	0.33
10.00	-0.30
11.00	-1.84
12.00	-3.57
13.00	-5.37
14.00	-8.21

>  <Balaba_index>
1.33

>  <Harary_index>
230.28

>  <hyper_Wiener_index>
63769

>  <Platt_index>
206

>  <Randic_index>
26.81

>  <Szeged_index>
14188

>  <Wiener_index>
10314

>  <Wiener_polarity>
83

>  <vdwaals_surface_area>
907.00

>  <Accessible_Surface_Area>
921.31

>  <ASA_positive>
689.84

>  <ASA_negative>
231.47

>  <ASA_hydrophobic>
597.26

>  <ASA_polar>
324.05

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.34
10.00	-1.32
11.00	-2.00
12.00	-2.72
13.00	-4.24
14.00	-5.85

>  <isoelectric_point>
3.36

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.00
6.00	30.00
7.00	30.00
8.00	30.03
9.00	30.24
10.00	31.16
11.00	31.94
12.00	32.57
13.00	34.01
14.00	35.57

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.97
9.00	7.76
10.00	6.84
11.00	6.06
12.00	5.43
13.00	3.99
14.00	2.43

>  <refractivity>
164.36

>  <resonant_structures>
121

>  <number_of_bonds>
90

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
12

>  <chain_bonds>
28

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
87

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
158.53

>  <maximal_proj_radius>
9.80

>  <minimal_proj_area>
102.03

>  <minimal_proj_radius>
8.31

$$$$
PE000512
  Mrv0541 05091617202D          

 68 72  0  0  0  0            999 V2000
    3.4062   -3.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -3.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -3.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6010   -3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209   -2.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -4.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 67 68  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000512

>  <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C45H52O23/c1-57-24-13-21(14-25(58-2)35(24)50)7-10-32(47)66-42-40(55)38(53)30(19-46)64-44(42)63-20-31-39(54)41(56)43(67-33(48)11-8-22-15-26(59-3)36(51)27(16-22)60-4)45(65-31)68-34(49)12-9-23-17-28(61-5)37(52)29(18-23)62-6/h7-18.30-31.38-46.50-56H.19-20H2.1-6H3/b10-7+.11-8+.12-9+

>  <INCHI_KEY>
InChIKey=HVHNDGOZMSAQDC-SRDSWEMOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
94.30186598972261

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
960.28993797

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C45H52O23

>  <JCHEM_IUPAC>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.84

>  <JCHEM_LOGP>
2.541573731333332

>  <ALOGPS_LOGS>
-4.22

>  <JCHEM_MASS>
960.8806

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.288368276343801

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.811359787913212

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

>  <JCHEM_POLAR_SURFACE_AREA>
323.81

>  <JCHEM_REFRACTIVITY>
231.76169999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
22

>  <ALOGPS_SOLUBILITY>
5.81e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <IUPAC_name>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
960.88

>  <empirical_formula>
C45H52O23

>  <atomic_composition_%w>
C (56.25%) - H (5.45%) - O (38.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
381.32

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
8

>  <logP>
2.54

>  <topological_PSA>
323.81

>  <molecular_polarizability>
91.09

>  <molecular_polarizability_avg>
94.30

>  <rotatable_bonds>
22

>  <SMILES_format>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

>  <logD>
0.00	2.54
1.00	2.54
2.00	2.54
3.00	2.54
4.00	2.54
5.00	2.54
6.00	2.54
7.00	2.53
8.00	2.48
9.00	2.01
10.00	0.22
11.00	-2.22
12.00	-3.73
13.00	-4.84
14.00	-7.04

>  <Balaba_index>
1.26

>  <Harary_index>
365.27

>  <hyper_Wiener_index>
191534

>  <Platt_index>
202

>  <Randic_index>
32.50

>  <Szeged_index>
33809

>  <Wiener_index>
25057

>  <Wiener_polarity>
119

>  <vdwaals_surface_area>
1283.25

>  <Accessible_Surface_Area>
1320.66

>  <ASA_positive>
1008.95

>  <ASA_negative>
311.72

>  <ASA_hydrophobic>
948.18

>  <ASA_polar>
372.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.25
9.00	-1.32
10.00	-2.58
11.00	-3.00
12.00	-3.42
13.00	-4.70
14.00	-6.39

>  <isoelectric_point>
2.93

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.00
6.00	40.00
7.00	40.02
8.00	40.15
9.00	41.02
10.00	42.52
11.00	42.98
12.00	43.33
13.00	44.48
14.00	45.95

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.98
8.00	7.85
9.00	6.98
10.00	5.48
11.00	5.02
12.00	4.67
13.00	3.52
14.00	2.05

>  <refractivity>
231.76

>  <resonant_structures>
200

>  <number_of_bonds>
124

>  <number_of_double_bonds>
3

>  <aliphatic_bonds>
54

>  <aromatic_bonds>
18

>  <chain_bonds>
42

>  <number_of_ring_bonds>
30

>  <number_of_atoms>
120

>  <aliphatic_atoms>
50

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
38

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
30

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;1;1;0;0;0;0;0;1;1;0;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
215.44

>  <maximal_proj_radius>
13.37

>  <minimal_proj_area>
111.34

>  <minimal_proj_radius>
7.50

$$$$
PE000513
  Mrv0541 05091617212D          

 66 70  0  0  0  0            999 V2000
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    2.5199   -4.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -3.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4357   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2367   -4.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -4.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0334    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5393    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8802    4.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7673    4.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1959   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7673   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -3.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4479   -4.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459   -4.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 66  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000513

>  <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C44H50O22/c1-56-25-14-21(6-10-24(25)46)7-11-32(47)65-42-40(55)38(53)31(63-44(42)66-34(49)13-9-23-17-28(59-4)36(51)29(18-23)60-5)20-61-43-41(39(54)37(52)30(19-45)62-43)64-33(48)12-8-22-15-26(57-2)35(50)27(16-22)58-3/h6-18.30-31.37-46.50-55H.19-20H2.1-5H3/b11-7+.12-8+.13-9+

>  <INCHI_KEY>
InChIKey=AZUSMVXIHUPOCX-UQYOVKQCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
91.45842662773077

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
930.279373284

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C44H50O22

>  <JCHEM_IUPAC>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.79

>  <JCHEM_LOGP>
2.699244996999999

>  <ALOGPS_LOGS>
-4.25

>  <JCHEM_MASS>
930.8546

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.459122770074753

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.93360873977877

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

>  <JCHEM_POLAR_SURFACE_AREA>
314.58

>  <JCHEM_REFRACTIVITY>
225.29849999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
21

>  <ALOGPS_SOLUBILITY>
5.27e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <IUPAC_name>
6-{[(4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
930.85

>  <empirical_formula>
C44H50O22

>  <atomic_composition_%w>
C (56.77%) - H (5.41%) - O (37.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
349.08

>  <H_bonds_acceptors>
19

>  <H_bonds_donors>
8

>  <logP>
2.70

>  <topological_PSA>
314.58

>  <molecular_polarizability>
88.53

>  <molecular_polarizability_avg>
91.46

>  <rotatable_bonds>
21

>  <SMILES_format>
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)C(O)C2O)=CC=C1O

>  <logD>
0.00	2.70
1.00	2.70
2.00	2.70
3.00	2.70
4.00	2.70
5.00	2.70
6.00	2.70
7.00	2.69
8.00	2.65
9.00	2.29
10.00	0.78
11.00	-1.61
12.00	-3.39
13.00	-4.69
14.00	-6.92

>  <Balaba_index>
1.17

>  <Harary_index>
349.68

>  <hyper_Wiener_index>
174859

>  <Platt_index>
196

>  <Randic_index>
31.55

>  <Szeged_index>
31322

>  <Wiener_index>
23198

>  <Wiener_polarity>
114

>  <vdwaals_surface_area>
1233.36

>  <Accessible_Surface_Area>
1255.36

>  <ASA_positive>
956.38

>  <ASA_negative>
298.97

>  <ASA_hydrophobic>
893.27

>  <ASA_polar>
362.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.18
9.00	-1.03
10.00	-2.31
11.00	-2.95
12.00	-3.42
13.00	-4.70
14.00	-6.39

>  <isoelectric_point>
3.00

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.00
6.00	38.00
7.00	38.01
8.00	38.11
9.00	38.80
10.00	40.25
11.00	40.93
12.00	41.33
13.00	42.48
14.00	43.95

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.89
9.00	7.20
10.00	5.75
11.00	5.07
12.00	4.67
13.00	3.52
14.00	2.05

>  <refractivity>
225.30

>  <resonant_structures>
200

>  <number_of_bonds>
120

>  <number_of_double_bonds>
3

>  <aliphatic_bonds>
52

>  <aromatic_bonds>
18

>  <chain_bonds>
40

>  <number_of_ring_bonds>
30

>  <number_of_atoms>
116

>  <aliphatic_atoms>
48

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
36

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
30

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;0;0;0;1;1;1;1;0;0;1;1;0;0;0;1;1;0;0;0;0;0;0;0;1;1;1;1;0;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
207.73

>  <maximal_proj_radius>
13.40

>  <minimal_proj_area>
111.83

>  <minimal_proj_radius>
7.56

$$$$
Structure #1
  Mrv0541 05091617232D          

 74 78  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4665    0.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -5.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -5.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912    6.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1023   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -0.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  1  0  0  0
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 17 32  1  0  0  0  0
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 15 74  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000514

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18.30-31.36-46.50-54H.19-20H2.1-4H3/b12-7+.13-8+.14-9+/t30-.31-.36-.37-.38+.39+.40-.41-.42-.43+/m1/s1

>  <INCHI_KEY>
InChIKey=JULNRMTUIWVSQY-KAVFSUIXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
88.80890800556043

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
900.268808598

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C43H48O21

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.81

>  <JCHEM_LOGP>
2.856916262666665

>  <ALOGPS_LOGS>
-4.27

>  <JCHEM_MASS>
900.8286

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.696106671773913

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.104369865528588

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

>  <JCHEM_POLAR_SURFACE_AREA>
305.34999999999997

>  <JCHEM_REFRACTIVITY>
218.83530000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
20

>  <ALOGPS_SOLUBILITY>
4.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
900.83

>  <empirical_formula>
C43H48O21

>  <atomic_composition_%w>
C (57.33%) - H (5.37%) - O (37.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
318.36

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
8

>  <logP>
2.86

>  <topological_PSA>
305.35

>  <molecular_polarizability>
85.97

>  <molecular_polarizability_avg>
88.81

>  <rotatable_bonds>
20

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	2.86
1.00	2.86
2.00	2.86
3.00	2.86
4.00	2.86
5.00	2.86
6.00	2.86
7.00	2.85
8.00	2.82
9.00	2.57
10.00	1.35
11.00	-0.99
12.00	-3.05
13.00	-4.54
14.00	-6.80

>  <Balaba_index>
1.20

>  <Harary_index>
334.51

>  <hyper_Wiener_index>
157431

>  <Platt_index>
250

>  <Randic_index>
34.07

>  <Szeged_index>
28855

>  <Wiener_index>
21339

>  <Wiener_polarity>
109

>  <vdwaals_surface_area>
1186.54

>  <Accessible_Surface_Area>
1192.73

>  <ASA_positive>
899.06

>  <ASA_negative>
293.67

>  <ASA_hydrophobic>
825.58

>  <ASA_polar>
367.15

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.11
9.00	-0.73
10.00	-2.14
11.00	-2.93
12.00	-3.42
13.00	-4.70
14.00	-6.39

>  <isoelectric_point>
3.11

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.00
4.00	36.00
5.00	36.00
6.00	36.00
7.00	36.01
8.00	36.08
9.00	36.58
10.00	37.99
11.00	38.88
12.00	39.32
13.00	40.48
14.00	41.95

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	7.99
8.00	7.92
9.00	7.42
10.00	6.01
11.00	5.12
12.00	4.68
13.00	3.52
14.00	2.05

>  <refractivity>
218.84

>  <resonant_structures>
200

>  <number_of_bonds>
116

>  <number_of_double_bonds>
3

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
18

>  <chain_bonds>
38

>  <number_of_ring_bonds>
30

>  <number_of_atoms>
112

>  <aliphatic_atoms>
46

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
34

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
30

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
197.16

>  <maximal_proj_radius>
10.55

>  <minimal_proj_area>
121.98

>  <minimal_proj_radius>
8.84

$$$$
Structure #1
  Mrv0541 05091617242D          

 72 76  0  0  0  0            999 V2000
    1.1748    0.8815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3544    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.3018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2034   -0.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0237   -0.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5095    0.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3584   -1.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    0.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    0.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2429    0.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0677    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4665    0.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0405   -0.5412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2156   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4393   -1.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4802   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063   -1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3186    1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    3.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4264    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    1.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201    4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088    4.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    5.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2914    0.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -5.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065   -3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -0.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149   -3.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -4.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -5.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -6.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -0.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -1.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147   -0.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148   -1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 62  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6 18  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  1  0  0  0
 13 14  1  0  0  0  0
 13 47  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 56  1  6  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 43  2  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 60  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 58  2  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
  1 63  1  6  0  0  0
  3 64  1  6  0  0  0
  4 65  1  1  0  0  0
  5 66  1  6  0  0  0
  6 67  1  1  0  0  0
 10 68  1  6  0  0  0
 12 69  1  6  0  0  0
 13 70  1  1  0  0  0
 14 71  1  6  0  0  0
 15 72  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000515

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C42H46O20/c1-54-27-16-21(4-10-24(27)44)7-13-32(47)60-39-37(52)35(50)30(19-43)58-41(39)57-20-31-36(51)38(53)40(61-33(48)14-8-22-5-11-25(45)28(17-22)55-2)42(59-31)62-34(49)15-9-23-6-12-26(46)29(18-23)56-3/h4-18.30-31.35-46.50-53H.19-20H2.1-3H3/b13-7+.14-8+.15-9+/t30-.31-.35-.36-.37+.38+.39-.40-.41-.42+/m1/s1

>  <INCHI_KEY>
InChIKey=KHUQBGCNTVZZRF-BQCRRWLHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
85.67580230962551

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
870.258243912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C42H46O20

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.76

>  <JCHEM_LOGP>
3.014587528333333

>  <ALOGPS_LOGS>
-4.28

>  <JCHEM_MASS>
870.8026

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.8667596244269

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.3900653589517

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

>  <JCHEM_POLAR_SURFACE_AREA>
296.11999999999995

>  <JCHEM_REFRACTIVITY>
212.37210000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
19

>  <ALOGPS_SOLUBILITY>
4.53e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5S.6R)-4.5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4.5-dihydroxy-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
870.80

>  <empirical_formula>
C42H46O20

>  <atomic_composition_%w>
C (57.93%) - H (5.32%) - O (36.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
287.64

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
8

>  <logP>
3.01

>  <topological_PSA>
296.12

>  <molecular_polarizability>
83.42

>  <molecular_polarizability_avg>
85.68

>  <rotatable_bonds>
19

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	3.01
1.00	3.01
2.00	3.01
3.00	3.01
4.00	3.01
5.00	3.01
6.00	3.01
7.00	3.01
8.00	3.00
9.00	2.85
10.00	1.91
11.00	-0.38
12.00	-2.72
13.00	-4.39
14.00	-6.68

>  <Balaba_index>
1.23

>  <Harary_index>
319.17

>  <hyper_Wiener_index>
143572

>  <Platt_index>
244

>  <Randic_index>
33.13

>  <Szeged_index>
26684

>  <Wiener_index>
19696

>  <Wiener_polarity>
104

>  <vdwaals_surface_area>
1137.83

>  <Accessible_Surface_Area>
1124.62

>  <ASA_positive>
843.74

>  <ASA_negative>
280.88

>  <ASA_hydrophobic>
767.75

>  <ASA_polar>
356.87

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.53
10.00	-1.96
11.00	-2.89
12.00	-3.41
13.00	-4.70
14.00	-6.39

>  <isoelectric_point>
3.22

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.00
7.00	34.00
8.00	34.04
9.00	34.36
10.00	35.73
11.00	36.83
12.00	37.32
13.00	38.48
14.00	39.95

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	7.96
9.00	7.64
10.00	6.27
11.00	5.17
12.00	4.68
13.00	3.52
14.00	2.05

>  <refractivity>
212.37

>  <resonant_structures>
200

>  <number_of_bonds>
112

>  <number_of_double_bonds>
3

>  <aliphatic_bonds>
48

>  <aromatic_bonds>
18

>  <chain_bonds>
36

>  <number_of_ring_bonds>
30

>  <number_of_atoms>
108

>  <aliphatic_atoms>
44

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
32

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
30

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
191.89

>  <maximal_proj_radius>
10.17

>  <minimal_proj_area>
115.11

>  <minimal_proj_radius>
8.43

$$$$
PE000516
  Mrv0541 05091617252D          

 28 29  0  0  0  0            999 V2000
    0.4511    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000516

>  <SMILES>
COC1=C(O)C=CC(\C=C(\OC2=C(OC)C=C(\C=C/C(O)=O)C=C2)C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11.21H.1-2H3.(H.22.23)(H.24.25)/b8-5-.18-11+

>  <INCHI_KEY>
InChIKey=GGCXWTMEZZGUFT-WBZVOSOQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.130928925960504

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
386.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O8

>  <JCHEM_IUPAC>
(2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <ALOGPS_LOGP>
3.44

>  <JCHEM_LOGP>
2.9652136743333335

>  <ALOGPS_LOGS>
-4.58

>  <JCHEM_MASS>
386.3521

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.3132565020163085

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.554367579995414

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.4861998236937355

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

>  <JCHEM_REFRACTIVITY>
101.1964

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.03e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <IUPAC_name>
(2E)-2-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

>  <mass>
386.35

>  <empirical_formula>
C20H18O8

>  <atomic_composition_%w>
C (62.17%) - H (4.7%) - O (33.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
102.11

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.97

>  <topological_PSA>
122.52

>  <molecular_polarizability>
38.05

>  <molecular_polarizability_avg>
38.13

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC(\C=C/C(O)=O)=CC=C1O\C(=C\C1=CC(OC)=C(O)C=C1)C(O)=O

>  <logD>
0.00	2.78
1.00	2.77
2.00	2.67
3.00	2.07
4.00	0.57
5.00	-1.32
6.00	-2.99
7.00	-3.87
8.00	-4.07
9.00	-4.16
10.00	-4.52
11.00	-5.29
12.00	-5.97
13.00	-6.20
14.00	-6.23

>  <Balaba_index>
1.75

>  <Harary_index>
103.00

>  <hyper_Wiener_index>
10094

>  <Platt_index>
78

>  <Randic_index>
13.33

>  <Szeged_index>
3116

>  <Wiener_index>
2256

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
503.56

>  <Accessible_Surface_Area>
588.43

>  <ASA_positive>
428.81

>  <ASA_negative>
159.62

>  <ASA_hydrophobic>
404.40

>  <ASA_polar>
184.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.04
2.00	-0.34
3.00	-1.19
4.00	-1.84
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.02
9.00	-2.14
10.00	-2.63
11.00	-2.94
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.03
2.00	16.24
3.00	17.07
4.00	17.82
5.00	17.98
6.00	18.00
7.00	18.00
8.00	18.02
9.00	18.14
10.00	18.63
11.00	18.94
12.00	18.99
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	2.97
2.00	2.76
3.00	1.93
4.00	1.18
5.00	1.02
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.86
10.00	0.37
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
101.20

>  <resonant_structures>
175

>  <number_of_bonds>
47

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
99.26

>  <maximal_proj_radius>
9.09

>  <minimal_proj_area>
48.64

>  <minimal_proj_radius>
4.67

$$$$
PE000517
  Mrv0541 05091617262D          

 28 29  0  0  0  0            999 V2000
    0.6187   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248   -1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7017   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -1.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    1.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7748    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9301    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684    0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000517

>  <SMILES>
COC1=C(O)C=CC(\C=C(\C(O)=O)/C(=C/C2=CC(OC)=C(O)C=C2)/C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-17-9-11(3-5-15(17)21)7-13(19(23)24)14(20(25)26)8-12-4-6-16(22)18(10-12)28-2/h3-10.21-22H.1-2H3.(H.23.24)(H.25.26)/b13-7-.14-8+

>  <INCHI_KEY>
InChIKey=SPKZMOSDXTYXLK-MFUUIURDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.68357329496377

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
386.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O8

>  <JCHEM_IUPAC>
(2Z.3E)-bis[(4-hydroxy-3-methoxyphenyl)methylidene]butanedioic acid

>  <ALOGPS_LOGP>
3.24

>  <JCHEM_LOGP>
2.7879370913333332

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
386.3521

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.6403447784729432

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7924548561512283

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.59306972465365

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
100.718

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.93e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2Z.3E)-bis[(4-hydroxy-3-methoxyphenyl)methylidene]butanedioic acid

>  <IUPAC_name>
(2Z.3E)-bis[(4-hydroxy-3-methoxyphenyl)methylidene]butanedioic acid

>  <mass>
386.35

>  <empirical_formula>
C20H18O8

>  <atomic_composition_%w>
C (62.17%) - H (4.7%) - O (33.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.43

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
2.79

>  <topological_PSA>
133.52

>  <molecular_polarizability>
37.98

>  <molecular_polarizability_avg>
37.66

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(\C=C(\C(O)=O)/C(=C/C2=CC=C(O)C(OC)=C2)/C(O)=O)=CC=C1O

>  <logD>
0.00	2.79
1.00	2.78
2.00	2.72
3.00	2.31
4.00	1.06
5.00	-0.78
6.00	-2.60
7.00	-3.83
8.00	-4.22
9.00	-4.36
10.00	-4.94
11.00	-6.42
12.00	-7.89
13.00	-8.47
14.00	-8.55

>  <Balaba_index>
1.89

>  <Harary_index>
105.98

>  <hyper_Wiener_index>
8474

>  <Platt_index>
80

>  <Randic_index>
13.26

>  <Szeged_index>
2808

>  <Wiener_index>
2088

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
498.94

>  <Accessible_Surface_Area>
560.95

>  <ASA_positive>
403.91

>  <ASA_negative>
157.04

>  <ASA_hydrophobic>
343.23

>  <ASA_polar>
217.73

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.17
3.00	-0.85
4.00	-1.69
5.00	-1.96
6.00	-2.00
7.00	-2.00
8.00	-2.03
9.00	-2.30
10.00	-3.24
11.00	-3.88
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.02
2.00	16.14
3.00	16.79
4.00	17.66
5.00	17.96
6.00	18.00
7.00	18.00
8.00	18.02
9.00	18.21
10.00	19.08
11.00	19.84
12.00	19.98
13.00	20.00
14.00	20.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.98
2.00	3.86
3.00	3.21
4.00	2.34
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.79
10.00	0.92
11.00	0.16
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
100.72

>  <resonant_structures>
103

>  <number_of_bonds>
47

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.36

>  <maximal_proj_radius>
6.75

>  <minimal_proj_area>
63.13

>  <minimal_proj_radius>
6.10

$$$$
PE000518
  Mrv0541 05091617272D          

 28 30  0  0  0  0            999 V2000
   -4.3607    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000518

>  <SMILES>
COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9.17-18.21H.1-2H3.(H.22.23)(H.24.25)/b6-3+

>  <INCHI_KEY>
InChIKey=JTHPLBUVRLOJBB-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.68110797397144

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
386.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O8

>  <JCHEM_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <ALOGPS_LOGP>
2.99

>  <JCHEM_LOGP>
2.5622878083333323

>  <ALOGPS_LOGS>
-3.97

>  <JCHEM_MASS>
386.3521

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.8626285399532567

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1735125908733144

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.4410090118765195

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

>  <JCHEM_REFRACTIVITY>
98.10869999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.16e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <IUPAC_name>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <mass>
386.35

>  <empirical_formula>
C20H18O8

>  <atomic_composition_%w>
C (62.17%) - H (4.7%) - O (33.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
88.48

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.56

>  <topological_PSA>
122.52

>  <molecular_polarizability>
37.51

>  <molecular_polarizability_avg>
38.68

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(\C=C\C(O)=O)=CC2=C1OC(C2C(O)=O)C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	2.56
1.00	2.56
2.00	2.53
3.00	2.32
4.00	1.34
5.00	-0.42
6.00	-2.32
7.00	-3.82
8.00	-4.40
9.00	-4.54
10.00	-4.84
11.00	-5.58
12.00	-6.32
13.00	-6.60
14.00	-6.65

>  <Balaba_index>
1.64

>  <Harary_index>
110.10

>  <hyper_Wiener_index>
7663

>  <Platt_index>
86

>  <Randic_index>
13.35

>  <Szeged_index>
2910

>  <Wiener_index>
1976

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
503.31

>  <Accessible_Surface_Area>
617.03

>  <ASA_positive>
408.32

>  <ASA_negative>
208.70

>  <ASA_hydrophobic>
385.21

>  <ASA_polar>
231.81

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.52
4.00	-1.45
5.00	-1.92
6.00	-1.99
7.00	-2.00
8.00	-2.01
9.00	-2.11
10.00	-2.55
11.00	-2.92
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.06
3.00	16.48
4.00	17.49
5.00	17.93
6.00	17.99
7.00	18.00
8.00	18.01
9.00	18.11
10.00	18.55
11.00	18.92
12.00	18.99
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	2.99
2.00	2.94
3.00	2.52
4.00	1.51
5.00	1.07
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.89
10.00	0.45
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
98.11

>  <resonant_structures>
33

>  <number_of_bonds>
48

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
15

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
107.62

>  <maximal_proj_radius>
8.24

>  <minimal_proj_area>
64.28

>  <minimal_proj_radius>
5.61

$$$$
PE000519
  Mrv0541 05091617282D          

 25 26  0  0  0  0            999 V2000
   -0.6588   -0.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8031    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0394    1.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000519

>  <SMILES>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2+

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.58371422275678

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.75

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

>  <IUPAC_name>
3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
94.48

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.57

>  <rotatable_bonds>
5

>  <SMILES_format>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
450.62

>  <Accessible_Surface_Area>
480.37

>  <ASA_positive>
323.66

>  <ASA_negative>
156.71

>  <ASA_hydrophobic>
236.41

>  <ASA_polar>
243.95

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;1;0;0;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
86.64

>  <maximal_proj_radius>
7.75

>  <minimal_proj_area>
50.32

>  <minimal_proj_radius>
4.91

$$$$
6711966
  Mrv0541 05091617292D          

 37 39  0  0  1  0            999 V2000
    6.6515    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
 15  2  1  1  0  0  0
  2 21  1  0  0  0  0
 13  3  1  6  0  0  0
 17  4  1  1  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  3  0  0  0
 23 25  2  3  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000520

>  <SMILES>
O[C@@H]1C[C@@](O)(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35.24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-30.35H.11-12H2.(H.33.34)/b7-3+.8-4+/t19-.20?.23-.25-/m1/s1

>  <INCHI_KEY>
InChIKey=UFCLZKMFXSILNL-WIYVNLJQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.664091420644866

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(1R.4R.5R)-3.4-bis({[3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.05

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907569606355128

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3113236711174387

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

>  <JCHEM_REFRACTIVITY>
126.7642

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.4R.5R)-3.4-bis({[3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.4R.5R)-3.4-bis({[3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
117.57

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
49.66

>  <rotatable_bonds>
9

>  <SMILES_format>
O[C@@H]1C[C@@](O)(CC(OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.14
3.00	1.99
4.00	1.39
5.00	0.47
6.00	-0.47
7.00	-1.15
8.00	-1.39
9.00	-1.78
10.00	-3.05
11.00	-4.69
12.00	-5.75
13.00	-6.89
14.00	-9.14

>  <Balaba_index>
1.43

>  <Harary_index>
154.41

>  <hyper_Wiener_index>
26149

>  <Platt_index>
112

>  <Randic_index>
17.37

>  <Szeged_index>
6566

>  <Wiener_index>
4880

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
641.77

>  <Accessible_Surface_Area>
679.17

>  <ASA_positive>
459.32

>  <ASA_negative>
219.84

>  <ASA_hydrophobic>
366.30

>  <ASA_polar>
312.86

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.09
12.00	-3.72
13.00	-4.92
14.00	-6.13

>  <isoelectric_point>
0.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.05
3.00	20.33
4.00	20.83
5.00	20.98
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.42
13.00	24.66
14.00	26.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.95
3.00	6.67
4.00	6.17
5.00	6.02
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.58
13.00	2.34
14.00	0.99

>  <refractivity>
126.76

>  <resonant_structures>
161

>  <number_of_bonds>
63

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
118.56

>  <maximal_proj_radius>
9.29

>  <minimal_proj_area>
85.58

>  <minimal_proj_radius>
6.55

$$$$
Structure #1
  Mrv0541 05091612462D          

 28 29  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0884   -5.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -6.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -6.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -7.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -8.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -8.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -9.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -8.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -8.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -7.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -4.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  0  0  0
  4 17  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  2 26  1  1  0  0  0
  6 27  1  6  0  0  0
 12 28  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000521

>  <SMILES>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C/C2=CC=C(O)C(O)=C2)[C@]1([H])O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2-/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-XYXZIBEBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.87012391276702

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.75

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.45

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
31.86

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)C[C@](O)(C[C@@]([H])(OC(=O)\C=C/C2=CC=C(O)C(O)=C2)[C@]1([H])O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
94

>  <Randic_index>
12.63

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
448.39

>  <Accessible_Surface_Area>
389.22

>  <ASA_positive>
275.59

>  <ASA_negative>
113.63

>  <ASA_hydrophobic>
192.29

>  <ASA_polar>
196.93

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;1;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
76.77

>  <maximal_proj_radius>
6.11

>  <minimal_proj_area>
55.48

>  <minimal_proj_radius>
5.08

$$$$
Structure #1
  Mrv0541 05091612472D          

 42 44  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -6.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -6.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -9.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790  -10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982  -11.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -9.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -9.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -6.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  1  0  0  0
  5 41  1  6  0  0  0
  6 42  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000522

>  <SMILES>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]1([H])OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35.26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12.19.22.25.28-30.35H.13-14H2.1-2H3.(H.33.34)/b9-5+.10-6+/t19-.22-.25+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=WCIDSNIXNCYSPH-HPMQQOSDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.75160585706312

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
544.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H28O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1.3-dihydroxy-4.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.67

>  <JCHEM_LOGP>
2.450018428666666

>  <ALOGPS_LOGS>
-3.99

>  <JCHEM_MASS>
544.504

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.566663209427858

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.308323347044816

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

>  <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

>  <JCHEM_REFRACTIVITY>
135.72879999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
5.63e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-1.3-dihydroxy-4.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-1.3-dihydroxy-4.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <mass>
544.50

>  <empirical_formula>
C27H28O12

>  <atomic_composition_%w>
C (59.56%) - H (5.18%) - O (35.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
177.60

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
2.45

>  <topological_PSA>
189.28

>  <molecular_polarizability>
52.51

>  <molecular_polarizability_avg>
53.75

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@]1(O)C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]1([H])OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.43
3.00	2.28
4.00	1.68
5.00	0.76
6.00	-0.18
7.00	-0.85
8.00	-1.06
9.00	-1.19
10.00	-1.82
11.00	-3.33
12.00	-4.81
13.00	-5.46
14.00	-6.16

>  <Balaba_index>
1.51

>  <Harary_index>
165.91

>  <hyper_Wiener_index>
31659

>  <Platt_index>
134

>  <Randic_index>
19.49

>  <Szeged_index>
7592

>  <Wiener_index>
5670

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
723.27

>  <Accessible_Surface_Area>
790.80

>  <ASA_positive>
584.05

>  <ASA_negative>
206.74

>  <ASA_hydrophobic>
528.14

>  <ASA_polar>
262.66

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.33
10.00	-2.31
11.00	-2.90
12.00	-3.02
13.00	-3.30
14.00	-4.18

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.05
3.00	20.33
4.00	20.83
5.00	20.98
6.00	21.00
7.00	21.00
8.00	21.03
9.00	21.24
10.00	22.15
11.00	22.87
12.00	23.01
13.00	23.24
14.00	24.09

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.95
3.00	4.67
4.00	4.17
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.97
9.00	3.76
10.00	2.85
11.00	2.13
12.00	1.99
13.00	1.76
14.00	0.91

>  <refractivity>
135.73

>  <resonant_structures>
180

>  <number_of_bonds>
69

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
67

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
21

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
134.01

>  <maximal_proj_radius>
9.48

>  <minimal_proj_area>
82.61

>  <minimal_proj_radius>
6.73

$$$$
Structure #1
  Mrv0541 05091612492D          

 42 44  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -6.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -6.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -6.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -7.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343   -7.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -4.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -4.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -5.7965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
  2 40  1  1  0  0  0
  6 41  1  6  0  0  0
 20 42  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000523

>  <SMILES>
COC1=CC(\C=C\C(=O)O[C@]2([H])C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@]2(O)[H])C(O)=O)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35.26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12.21-22.25.28-29.32.35H.13-14H2.1-2H3.(H.33.34)/b9-5+.10-6+/t21-.22-.25-.27+/m1/s1

>  <INCHI_KEY>
InChIKey=MOMSOBSYYRIFOP-FYOODVSHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.95343563187479

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
544.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H28O12

>  <JCHEM_IUPAC>
(1S.3R.5R)-1.4-dihydroxy-3.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
2.450018428666666

>  <ALOGPS_LOGS>
-4.00

>  <JCHEM_MASS>
544.504

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.566576644396443

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.271224540601231

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6040694695270155

>  <JCHEM_POLAR_SURFACE_AREA>
189.28

>  <JCHEM_REFRACTIVITY>
135.72879999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
5.42e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.5R)-1.4-dihydroxy-3.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4S.5R)-1.4-dihydroxy-3.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <mass>
544.50

>  <empirical_formula>
C27H28O12

>  <atomic_composition_%w>
C (59.56%) - H (5.18%) - O (35.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
166.75

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
2.45

>  <topological_PSA>
189.28

>  <molecular_polarizability>
52.51

>  <molecular_polarizability_avg>
53.95

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@]1([H])O)C(O)=O)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.43
3.00	2.26
4.00	1.65
5.00	0.72
6.00	-0.22
7.00	-0.87
8.00	-1.06
9.00	-1.19
10.00	-1.82
11.00	-3.33
12.00	-4.83
13.00	-5.65
14.00	-6.78

>  <Balaba_index>
1.48

>  <Harary_index>
165.12

>  <hyper_Wiener_index>
33573

>  <Platt_index>
134

>  <Randic_index>
19.49

>  <Szeged_index>
7852

>  <Wiener_index>
5800

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
721.32

>  <Accessible_Surface_Area>
777.90

>  <ASA_positive>
579.37

>  <ASA_negative>
198.53

>  <ASA_hydrophobic>
525.85

>  <ASA_polar>
252.05

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.84
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.33
10.00	-2.31
11.00	-2.91
12.00	-3.08
13.00	-3.59
14.00	-4.49

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.05
3.00	20.35
4.00	20.84
5.00	20.98
6.00	21.00
7.00	21.00
8.00	21.03
9.00	21.24
10.00	22.15
11.00	22.87
12.00	23.07
13.00	23.56
14.00	24.52

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.95
3.00	4.65
4.00	4.16
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.97
9.00	3.76
10.00	2.85
11.00	2.13
12.00	1.93
13.00	1.44
14.00	0.48

>  <refractivity>
135.73

>  <resonant_structures>
156

>  <number_of_bonds>
69

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
67

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
21

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;1;1;0;0;0;0;0;1;1;1;1;0;1;0;1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
142.58

>  <maximal_proj_radius>
10.34

>  <minimal_proj_area>
77.13

>  <minimal_proj_radius>
7.22

$$$$
6451212
  Mrv0541 05091612502D          

 25 26  0  0  1  0            999 V2000
    3.9345   -0.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    3.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6471    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000524

>  <SMILES>
OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5.11-12.14.17-20.22H.6-7H2.(H.23.24)/b4-2+

>  <INCHI_KEY>
InChIKey=GWTUHAXUUFROTF-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.256711020564

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.18

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.02

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20857135357317

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2096099169934798

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231845276968288

>  <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.83

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.26

>  <rotatable_bonds>
5

>  <SMILES_format>
OC1CC(CC(O)C1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.48
4.00	-1.12
5.00	-2.06
6.00	-2.99
7.00	-3.61
8.00	-3.80
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.01
13.00	-6.75
14.00	-8.36

>  <Balaba_index>
1.75

>  <Harary_index>
89.81

>  <hyper_Wiener_index>
6457

>  <Platt_index>
76

>  <Randic_index>
11.64

>  <Szeged_index>
2196

>  <Wiener_index>
1598

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
449.82

>  <Accessible_Surface_Area>
445.72

>  <ASA_positive>
306.33

>  <ASA_negative>
139.38

>  <ASA_hydrophobic>
226.00

>  <ASA_polar>
219.72

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.38
4.00	-0.86
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.04
12.00	-2.42
13.00	-3.31
14.00	-4.13

>  <isoelectric_point>
0.22

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.06
3.00	16.38
4.00	16.86
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.27
13.00	19.16
14.00	20.09

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.62
4.00	5.14
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.73
13.00	2.84
14.00	1.91

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
94.65

>  <maximal_proj_radius>
8.06

>  <minimal_proj_area>
42.55

>  <minimal_proj_radius>
4.13

$$$$
5281769
  Mrv0541 05091612512D          

 37 39  0  0  1  0            999 V2000
    8.4929    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0305    2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    3.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.3154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -1.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6679    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 21  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  1  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000525

>  <SMILES>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35.11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-30.33H.11-12H2.(H.34.35)/b7-3+.8-4+/t19-.20-.23+.25-/m1/s1

>  <INCHI_KEY>
InChIKey=YDDUMTOHNYZQPO-RVXRWRFUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.21556832677616

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.07

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.58

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907564069574317

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

>  <JCHEM_REFRACTIVITY>
126.7642

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.37e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cynarine

>  <IUPAC_name>
(1R.3R.4S.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.58

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
50.22

>  <rotatable_bonds>
9

>  <SMILES_format>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.13
3.00	1.94
4.00	1.28
5.00	0.34
6.00	-0.58
7.00	-1.20
8.00	-1.40
9.00	-1.78
10.00	-3.05
11.00	-4.69
12.00	-5.76
13.00	-7.01
14.00	-9.37

>  <Balaba_index>
1.41

>  <Harary_index>
154.69

>  <hyper_Wiener_index>
27269

>  <Platt_index>
112

>  <Randic_index>
17.40

>  <Szeged_index>
6686

>  <Wiener_index>
4940

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
642.67

>  <Accessible_Surface_Area>
665.92

>  <ASA_positive>
463.62

>  <ASA_negative>
202.31

>  <ASA_hydrophobic>
367.78

>  <ASA_polar>
298.14

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.13
12.00	-3.92
13.00	-5.19
14.00	-5.97

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.46
13.00	24.85
14.00	25.90

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.94
3.00	6.60
4.00	6.13
5.00	6.01
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.54
13.00	2.15
14.00	1.10

>  <refractivity>
126.76

>  <resonant_structures>
161

>  <number_of_bonds>
63

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
139.77

>  <maximal_proj_radius>
10.25

>  <minimal_proj_area>
66.39

>  <minimal_proj_radius>
7.53

$$$$
Structure #1
  Mrv0541 05091612522D          

 40 42  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095   -3.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -4.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -3.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839   -3.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026   -2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -1.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964   -0.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -5.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9928   -5.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -5.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  4 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  2 38  1  1  0  0  0
  6 39  1  6  0  0  0
 20 40  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000526

>  <SMILES>
[H][C@@]1(O)C[C@@](C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35.11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-30.33H.11-12H2.(H.34.35)/b7-3+.8-4+/t19-.20-.23-.25+/m1/s1

>  <INCHI_KEY>
InChIKey=YDDUMTOHNYZQPO-PSEXTPKNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.62260785947846

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.07

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.58

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907564069574317

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

>  <JCHEM_REFRACTIVITY>
126.76419999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.37e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.53

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
49.62

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(O)C[C@@](C[C@@]([H])(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.13
3.00	1.94
4.00	1.28
5.00	0.34
6.00	-0.58
7.00	-1.20
8.00	-1.40
9.00	-1.78
10.00	-3.05
11.00	-4.69
12.00	-5.76
13.00	-7.01
14.00	-9.37

>  <Balaba_index>
1.41

>  <Harary_index>
154.69

>  <hyper_Wiener_index>
27269

>  <Platt_index>
130

>  <Randic_index>
18.41

>  <Szeged_index>
6686

>  <Wiener_index>
4940

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
642.16

>  <Accessible_Surface_Area>
658.32

>  <ASA_positive>
449.00

>  <ASA_negative>
209.32

>  <ASA_hydrophobic>
354.91

>  <ASA_polar>
303.41

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.13
12.00	-3.92
13.00	-5.19
14.00	-5.97

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.46
13.00	24.85
14.00	25.90

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.94
3.00	6.60
4.00	6.13
5.00	6.01
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.54
13.00	2.15
14.00	1.10

>  <refractivity>
126.76

>  <resonant_structures>
167

>  <number_of_bonds>
63

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;1;1;0;0;0;0;0;1;1;1;1;0;1;0;1;1;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
124.78

>  <maximal_proj_radius>
10.96

>  <minimal_proj_area>
58.52

>  <minimal_proj_radius>
5.00

$$$$
5281780
  Mrv0541 05091612532D          

 37 39  0  0  1  0            999 V2000
    6.6515    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.1260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804    1.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 20  1  0  0  0  0
 15  2  1  1  0  0  0
  2 21  1  0  0  0  0
 13  3  1  1  0  0  0
 17  4  1  1  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 37  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000527

>  <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35.24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-30.35H.11-12H2.(H.33.34)/b7-3+.8-4+/t19-.20-.23-.25+/m1/s1

>  <INCHI_KEY>
InChIKey=UFCLZKMFXSILNL-PSEXTPKNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.19492673231001

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-3.4-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.05

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.62

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907569606355128

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3113236711174387

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

>  <JCHEM_REFRACTIVITY>
126.7642

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-3.4-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-3.4-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-1.5-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.56

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
49.19

>  <rotatable_bonds>
9

>  <SMILES_format>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.14
3.00	1.99
4.00	1.39
5.00	0.47
6.00	-0.47
7.00	-1.15
8.00	-1.39
9.00	-1.78
10.00	-3.05
11.00	-4.69
12.00	-5.75
13.00	-6.89
14.00	-9.14

>  <Balaba_index>
1.43

>  <Harary_index>
154.41

>  <hyper_Wiener_index>
26149

>  <Platt_index>
112

>  <Randic_index>
17.37

>  <Szeged_index>
6566

>  <Wiener_index>
4880

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
642.28

>  <Accessible_Surface_Area>
673.75

>  <ASA_positive>
461.64

>  <ASA_negative>
212.11

>  <ASA_hydrophobic>
365.79

>  <ASA_polar>
307.96

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.09
12.00	-3.72
13.00	-4.92
14.00	-6.13

>  <isoelectric_point>
0.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.05
3.00	20.33
4.00	20.83
5.00	20.98
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.42
13.00	24.66
14.00	26.01

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.95
3.00	6.67
4.00	6.17
5.00	6.02
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.58
13.00	2.34
14.00	0.99

>  <refractivity>
126.76

>  <resonant_structures>
161

>  <number_of_bonds>
63

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
132.49

>  <maximal_proj_radius>
8.13

>  <minimal_proj_area>
78.07

>  <minimal_proj_radius>
7.68

$$$$
5281769
  Mrv0541 05091612552D          

 37 39  0  0  1  0            999 V2000
    8.4929    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -0.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0305    2.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    3.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.3154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -1.9029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6679    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2055    2.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9680    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7930    2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 20  1  0  0  0  0
 15  2  1  6  0  0  0
  2 21  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  1  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 32  1  0  0  0  0
 10 34  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000528

>  <SMILES>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35.11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-30.33H.11-12H2.(H.34.35)/b7-3+.8-4+/t19-.20-.23+.25-/m1/s1

>  <INCHI_KEY>
InChIKey=YDDUMTOHNYZQPO-RVXRWRFUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.21556832677616

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
516.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.07

>  <JCHEM_LOGP>
2.158230316666666

>  <ALOGPS_LOGS>
-3.58

>  <JCHEM_MASS>
516.4509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907564069574317

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.184533116763618

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

>  <JCHEM_REFRACTIVITY>
126.7642

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.37e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cynarine

>  <IUPAC_name>
(1R.3R.4S.5R)-1.3-bis({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy})-4.5-dihydroxycyclohexane-1-carboxylic acid

>  <mass>
516.45

>  <empirical_formula>
C25H24O12

>  <atomic_composition_%w>
C (58.14%) - H (4.68%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.58

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
2.16

>  <topological_PSA>
211.28

>  <molecular_polarizability>
48.73

>  <molecular_polarizability_avg>
50.22

>  <rotatable_bonds>
9

>  <SMILES_format>
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@H]1O)(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	2.16
1.00	2.16
2.00	2.13
3.00	1.94
4.00	1.28
5.00	0.34
6.00	-0.58
7.00	-1.20
8.00	-1.40
9.00	-1.78
10.00	-3.05
11.00	-4.69
12.00	-5.76
13.00	-7.01
14.00	-9.37

>  <Balaba_index>
1.41

>  <Harary_index>
154.69

>  <hyper_Wiener_index>
27269

>  <Platt_index>
112

>  <Randic_index>
17.40

>  <Szeged_index>
6686

>  <Wiener_index>
4940

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
642.67

>  <Accessible_Surface_Area>
665.92

>  <ASA_positive>
463.62

>  <ASA_negative>
202.31

>  <ASA_hydrophobic>
367.78

>  <ASA_polar>
298.14

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.94
10.00	-2.80
11.00	-3.13
12.00	-3.92
13.00	-5.19
14.00	-5.97

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.12
9.00	21.76
10.00	22.73
11.00	23.02
12.00	23.46
13.00	24.85
14.00	25.90

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.94
3.00	6.60
4.00	6.13
5.00	6.01
6.00	6.00
7.00	5.99
8.00	5.88
9.00	5.24
10.00	4.27
11.00	3.98
12.00	3.54
13.00	2.15
14.00	1.10

>  <refractivity>
126.76

>  <resonant_structures>
161

>  <number_of_bonds>
63

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
61

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
139.77

>  <maximal_proj_radius>
10.25

>  <minimal_proj_area>
66.39

>  <minimal_proj_radius>
7.53

$$$$
PE000529
  Mrv0541 05091612562D          

 41 43  0  0  0  0            999 V2000
    1.4180    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    2.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -0.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7235    0.0958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4380   -0.3167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4380   -1.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7235   -1.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7235   -2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -1.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9270   -2.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -3.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3395   -3.9786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5145   -3.9786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2596   -3.1941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4749   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -4.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -4.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514    0.5063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -0.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4955   -1.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -2.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0197   -4.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -3.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990   -3.5138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 22 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  1  0  0  0
 14 15  1  0  0  0  0
 14 21  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  6  0  0  0
 17 18  1  6  0  0  0
 24 18  1  1  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  6  0  0  0
 25 26  1  0  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 26 30  1  6  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 13 34  1  6  0  0  0
 14 35  1  1  0  0  0
 15 36  1  6  0  0  0
 16 37  1  1  0  0  0
 17 38  1  1  0  0  0
 25 39  1  6  0  0  0
 26 40  1  1  0  0  0
 27 41  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000529

>  <SMILES>
[H][C@@]1(CO)O[C@](CO)(O[C@@]2([H])O[C@]([H])(COC(=O)\C=C\C3=CC=CC=C3)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23.32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7.12-13.15-20.22-23.25-29H.8-10H2/b7-6+/t12-.13+.15+.16-.17-.18+.19+.20+.21+/m0/s1

>  <INCHI_KEY>
InChIKey=ASHAUBLELZYXKD-GASGSQLSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.47237770839957

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
472.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H28O12

>  <JCHEM_IUPAC>
[(2R.3S.4S.5R.6R)-6-{[(2R.3R.4R.5S)-3.4-dihydroxy-2.5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

>  <ALOGPS_LOGP>
-1.24

>  <JCHEM_LOGP>
-1.4949442456666664

>  <ALOGPS_LOGS>
-1.74

>  <JCHEM_MASS>
472.4398

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.395584027616426

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.84196414751296

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981433338188096

>  <JCHEM_POLAR_SURFACE_AREA>
195.6

>  <JCHEM_REFRACTIVITY>
108.34179999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
8.66e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3S.4S.5R.6R)-6-{[(2R.3R.4R.5S)-3.4-dihydroxy-2.5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

>  <IUPAC_name>
[(2R.3S.4S.5R.6R)-6-{[(2R.3R.4R.5S)-3.4-dihydroxy-2.5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3.4.5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate

>  <mass>
472.44

>  <empirical_formula>
C21H28O12

>  <atomic_composition_%w>
C (53.39%) - H (5.97%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
283.04

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
-1.49

>  <topological_PSA>
195.60

>  <molecular_polarizability>
43.83

>  <molecular_polarizability_avg>
45.40

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(CO)O[C@](CO)(O[C@@]2([H])O[C@]([H])(COC(=O)\C=C\C3=CC=CC=C3)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.49
1.00	-1.49
2.00	-1.49
3.00	-1.49
4.00	-1.49
5.00	-1.49
6.00	-1.49
7.00	-1.49
8.00	-1.50
9.00	-1.50
10.00	-1.50
11.00	-1.56
12.00	-1.98
13.00	-3.64
14.00	-7.05

>  <Balaba_index>
1.43

>  <Harary_index>
133.86

>  <hyper_Wiener_index>
17126

>  <Platt_index>
148

>  <Randic_index>
18.46

>  <Szeged_index>
4587

>  <Wiener_index>
3476

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
627.35

>  <Accessible_Surface_Area>
592.25

>  <ASA_positive>
413.42

>  <ASA_negative>
178.83

>  <ASA_hydrophobic>
386.20

>  <ASA_polar>
206.05

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.02
11.00	-0.21
12.00	-1.15
13.00	-2.78
14.00	-4.62

>  <isoelectric_point>
4.50

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.00
8.00	22.00
9.00	22.00
10.00	22.01
11.00	22.14
12.00	22.90
13.00	24.50
14.00	26.46

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	6.99
11.00	6.86
12.00	6.10
13.00	4.50
14.00	2.54

>  <refractivity>
108.34

>  <resonant_structures>
4

>  <number_of_bonds>
63

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
6

>  <chain_bonds>
18

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
61

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
104.99

>  <maximal_proj_radius>
7.90

>  <minimal_proj_area>
72.98

>  <minimal_proj_radius>
6.13

$$$$
PE000530
  Mrv0541 05091612572D          

 21 22  0  0  0  0            999 V2000
   -3.3295    0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295   -2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439   -2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -1.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000530

>  <SMILES>
OC(=O)C1=C(NC(=O)\C=C\C2=CC=C(O)C=C2)C=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H13NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-10.18H.(H.17.19)(H.20.21)/b10-7+

>  <INCHI_KEY>
InChIKey=INBHLTYBRKASIZ-JXMROGBWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.163824016927453

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
283.084457909

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H13NO4

>  <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
3.17

>  <JCHEM_LOGP>
3.574405743999999

>  <ALOGPS_LOGS>
-4.27

>  <JCHEM_MASS>
283.2787

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.418418749304905

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528396369176254

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.0496242909443296

>  <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

>  <JCHEM_REFRACTIVITY>
80.57430000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.52e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
283.28

>  <empirical_formula>
C16H13NO4

>  <atomic_composition_%w>
C (67.84%) - H (4.63%) - N (4.94%) - O (22.59%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
54.11

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.57

>  <topological_PSA>
86.63

>  <molecular_polarizability>
29.41

>  <molecular_polarizability_avg>
29.14

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=CC=CC=C1NC(=O)\C=C\C1=CC=C(O)C=C1

>  <logD>
0.00	3.57
1.00	3.57
2.00	3.56
3.00	3.47
4.00	2.99
5.00	2.12
6.00	1.16
7.00	0.39
8.00	0.08
9.00	-0.09
10.00	-0.63
11.00	-1.46
12.00	-2.03
13.00	-2.18
14.00	-2.33

>  <Balaba_index>
1.61

>  <Harary_index>
67.10

>  <hyper_Wiener_index>
4152

>  <Platt_index>
58

>  <Randic_index>
10.06

>  <Szeged_index>
1466

>  <Wiener_index>
1064

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
367.20

>  <Accessible_Surface_Area>
480.21

>  <ASA_positive>
294.99

>  <ASA_negative>
185.22

>  <ASA_hydrophobic>
331.00

>  <ASA_polar>
149.22

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.03
3.00	-0.22
4.00	-0.74
5.00	-0.97
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.28
10.00	-1.79
11.00	-1.97
12.00	-2.00
13.00	-2.04
14.00	-2.30

>  <isoelectric_point>
0.75

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	7.99
1.00	8.00
2.00	8.03
3.00	8.22
4.00	8.74
5.00	8.97
6.00	9.00
7.00	9.00
8.00	9.04
9.00	9.28
10.00	9.79
11.00	9.98
12.00	10.01
13.00	10.08
14.00	10.61

>  <H_bonds_donor_avg_multiplicity>
0.00	3.01
1.00	3.00
2.00	2.97
3.00	2.78
4.00	2.26
5.00	2.03
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.72
10.00	1.21
11.00	1.03
12.00	1.00
13.00	0.96
14.00	0.70

>  <refractivity>
80.57

>  <resonant_structures>
26

>  <number_of_bonds>
35

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
34

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.99

>  <maximal_proj_radius>
8.13

>  <minimal_proj_area>
37.95

>  <minimal_proj_radius>
4.73

$$$$
PE000531
  Mrv0541 05091612582D          

 23 24  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000531

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H15NO5/c1-23-15-10-11(6-8-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22/h2-10.19H.1H3.(H.18.20)(H.21.22)/b9-7+

>  <INCHI_KEY>
InChIKey=FSKJPXSYWQUVGO-VQHVLOKHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.1167404278721

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
313.095022595

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H15NO5

>  <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
3.20

>  <JCHEM_LOGP>
3.416734478333332

>  <ALOGPS_LOGS>
-4.47

>  <JCHEM_MASS>
313.3047

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.887085422259442

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.55284001361007

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.0497187568321467

>  <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

>  <JCHEM_REFRACTIVITY>
87.0375

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.07e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
313.30

>  <empirical_formula>
C17H15NO5

>  <atomic_composition_%w>
C (65.17%) - H (4.83%) - N (4.47%) - O (25.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.66

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
3.42

>  <topological_PSA>
95.86

>  <molecular_polarizability>
31.95

>  <molecular_polarizability_avg>
32.12

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)=C1

>  <logD>
0.00	3.41
1.00	3.42
2.00	3.40
3.00	3.31
4.00	2.84
5.00	1.96
6.00	1.00
7.00	0.23
8.00	-0.07
9.00	-0.16
10.00	-0.47
11.00	-1.22
12.00	-1.96
13.00	-2.26
14.00	-2.43

>  <Balaba_index>
1.73

>  <Harary_index>
76.89

>  <hyper_Wiener_index>
5562

>  <Platt_index>
64

>  <Randic_index>
11.01

>  <Szeged_index>
1860

>  <Wiener_index>
1358

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
414.33

>  <Accessible_Surface_Area>
533.21

>  <ASA_positive>
350.60

>  <ASA_negative>
182.61

>  <ASA_hydrophobic>
379.88

>  <ASA_polar>
153.32

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.03
3.00	-0.22
4.00	-0.74
5.00	-0.97
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.11
10.00	-1.56
11.00	-1.93
12.00	-2.00
13.00	-2.04
14.00	-2.30

>  <isoelectric_point>
0.75

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	9.99
1.00	10.00
2.00	10.03
3.00	10.22
4.00	10.74
5.00	10.97
6.00	11.00
7.00	11.00
8.00	11.01
9.00	11.11
10.00	11.56
11.00	11.93
12.00	12.00
13.00	12.08
14.00	12.61

>  <H_bonds_donor_avg_multiplicity>
0.00	3.01
1.00	3.00
2.00	2.97
3.00	2.78
4.00	2.26
5.00	2.03
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.44
11.00	1.07
12.00	1.00
13.00	0.96
14.00	0.70

>  <refractivity>
87.04

>  <resonant_structures>
45

>  <number_of_bonds>
39

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
38

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
98.78

>  <maximal_proj_radius>
8.16

>  <minimal_proj_area>
42.93

>  <minimal_proj_radius>
4.72

$$$$
5281157
  Mrv0541 05091612592D          

 22 23  0  0  0  0            999 V2000
    4.2364   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000532

>  <SMILES>
OC(=O)C1=C(NC(=O)\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9.18-19H.(H.17.20)(H.21.22)/b8-3+

>  <INCHI_KEY>
InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.362960944958054

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
299.079372531

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H13NO5

>  <JCHEM_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
2.96

>  <JCHEM_LOGP>
3.270840422333333

>  <ALOGPS_LOGS>
-3.82

>  <JCHEM_MASS>
299.2781

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.154879901355391

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071191264897113

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.0315529503969465

>  <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

>  <JCHEM_REFRACTIVITY>
82.55520000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.50e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
5-hydroxy-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
299.28

>  <empirical_formula>
C16H13NO5

>  <atomic_composition_%w>
C (64.21%) - H (4.38%) - N (4.68%) - O (26.73%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
32.80

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.27

>  <topological_PSA>
106.86

>  <molecular_polarizability>
30.04

>  <molecular_polarizability_avg>
30.36

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=C(NC(=O)\C=C\C2=CC=C(O)C=C2)C=CC(O)=C1

>  <logD>
0.00	3.27
1.00	3.27
2.00	3.25
3.00	3.10
4.00	2.50
5.00	1.58
6.00	0.64
7.00	-0.03
8.00	-0.26
9.00	-0.51
10.00	-1.54
11.00	-3.20
12.00	-4.34
13.00	-4.63
14.00	-4.67

>  <Balaba_index>
1.57

>  <Harary_index>
72.10

>  <hyper_Wiener_index>
4805

>  <Platt_index>
62

>  <Randic_index>
10.45

>  <Szeged_index>
1667

>  <Wiener_index>
1202

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
377.72

>  <Accessible_Surface_Area>
495.93

>  <ASA_positive>
310.13

>  <ASA_negative>
185.80

>  <ASA_hydrophobic>
301.09

>  <ASA_polar>
194.84

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.56
10.00	-2.51
11.00	-2.93
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
0.63

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	9.99
1.00	10.00
2.00	10.05
3.00	10.33
4.00	10.83
5.00	10.98
6.00	11.00
7.00	11.01
8.00	11.07
9.00	11.52
10.00	12.55
11.00	12.94
12.00	12.99
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.01
1.00	4.00
2.00	3.95
3.00	3.67
4.00	3.17
5.00	3.02
6.00	3.00
7.00	2.99
8.00	2.93
9.00	2.48
10.00	1.45
11.00	1.06
12.00	1.01
13.00	1.00
14.00	1.00

>  <refractivity>
82.56

>  <resonant_structures>
43

>  <number_of_bonds>
36

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
35

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;1;1;1;0;0;0;1;1;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.18

>  <maximal_proj_radius>
8.48

>  <minimal_proj_area>
35.80

>  <minimal_proj_radius>
4.84

$$$$
PE000533
  Mrv0541 05091613002D          

 23 24  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000533

>  <SMILES>
OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8.18-20H.(H.17.21)(H.22.23)/b6-2+

>  <INCHI_KEY>
InChIKey=IDUUXROOZBOOPH-QHHAFSJGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.072807774887252

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
315.074287153

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H13NO6

>  <JCHEM_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
2.967275100666667

>  <ALOGPS_LOGS>
-3.57

>  <JCHEM_MASS>
315.2775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.035637921119847

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.307118911932904

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.032265536964912

>  <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

>  <JCHEM_REFRACTIVITY>
84.53609999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.57e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid

>  <IUPAC_name>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-5-hydroxybenzoic acid

>  <mass>
315.28

>  <empirical_formula>
C16H13NO6

>  <atomic_composition_%w>
C (60.95%) - H (4.16%) - N (4.44%) - O (30.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
33.66

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
2.97

>  <topological_PSA>
127.09

>  <molecular_polarizability>
30.69

>  <molecular_polarizability_avg>
31.08

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=CC(O)=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.96
1.00	2.96
2.00	2.95
3.00	2.79
4.00	2.19
5.00	1.27
6.00	0.33
7.00	-0.34
8.00	-0.57
9.00	-0.88
10.00	-2.01
11.00	-3.65
12.00	-4.75
13.00	-5.41
14.00	-6.25

>  <Balaba_index>
1.74

>  <Harary_index>
77.26

>  <hyper_Wiener_index>
5509

>  <Platt_index>
66

>  <Randic_index>
10.86

>  <Szeged_index>
1870

>  <Wiener_index>
1350

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
388.38

>  <Accessible_Surface_Area>
492.50

>  <ASA_positive>
302.03

>  <ASA_negative>
190.47

>  <ASA_hydrophobic>
266.55

>  <ASA_polar>
225.94

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.65
10.00	-2.58
11.00	-2.99
12.00	-3.30
13.00	-3.82
14.00	-3.98

>  <isoelectric_point>
0.63

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	11.99
1.00	12.00
2.00	12.05
3.00	12.33
4.00	12.83
5.00	12.98
6.00	13.00
7.00	13.01
8.00	13.09
9.00	13.62
10.00	14.62
11.00	14.98
12.00	15.19
13.00	15.70
14.00	15.96

>  <H_bonds_donor_avg_multiplicity>
0.00	5.01
1.00	5.00
2.00	4.95
3.00	4.67
4.00	4.17
5.00	4.02
6.00	4.00
7.00	3.99
8.00	3.91
9.00	3.38
10.00	2.38
11.00	2.02
12.00	1.81
13.00	1.30
14.00	1.04

>  <refractivity>
84.54

>  <resonant_structures>
68

>  <number_of_bonds>
37

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
36

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.91

>  <maximal_proj_radius>
8.49

>  <minimal_proj_area>
41.16

>  <minimal_proj_radius>
4.97

$$$$
PE000534
  Mrv0541 05091613012D          

 24 25  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000534

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9.19-20H.1H3.(H.18.21)(H.22.23)/b7-3+

>  <INCHI_KEY>
InChIKey=JXFZHMCSCYADIX-XVNBXDOJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.158368512267174

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
329.089937217

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H15NO6

>  <JCHEM_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
2.89

>  <JCHEM_LOGP>
3.1131691566666664

>  <ALOGPS_LOGS>
-4.14

>  <JCHEM_MASS>
329.3041

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.348574592076714

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071193313077347

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.031672753251153

>  <JCHEM_POLAR_SURFACE_AREA>
116.09000000000002

>  <JCHEM_REFRACTIVITY>
89.01839999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.40e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
329.30

>  <empirical_formula>
C17H15NO6

>  <atomic_composition_%w>
C (62%) - H (4.59%) - N (4.25%) - O (29.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
49.60

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
3.11

>  <topological_PSA>
116.09

>  <molecular_polarizability>
32.59

>  <molecular_polarizability_avg>
33.16

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=C1

>  <logD>
0.00	3.11
1.00	3.11
2.00	3.09
3.00	2.94
4.00	2.34
5.00	1.42
6.00	0.48
7.00	-0.19
8.00	-0.41
9.00	-0.59
10.00	-1.39
11.00	-2.96
12.00	-4.28
13.00	-4.71
14.00	-4.77

>  <Balaba_index>
1.68

>  <Harary_index>
82.04

>  <hyper_Wiener_index>
6384

>  <Platt_index>
68

>  <Randic_index>
11.40

>  <Szeged_index>
2096

>  <Wiener_index>
1521

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
425.59

>  <Accessible_Surface_Area>
542.10

>  <ASA_positive>
359.44

>  <ASA_negative>
182.66

>  <ASA_hydrophobic>
346.90

>  <ASA_polar>
195.20

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.42
10.00	-2.38
11.00	-2.91
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
0.63

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	11.99
1.00	12.00
2.00	12.05
3.00	12.33
4.00	12.83
5.00	12.98
6.00	13.00
7.00	13.00
8.00	13.04
9.00	13.36
10.00	14.33
11.00	14.90
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.01
1.00	4.00
2.00	3.95
3.00	3.67
4.00	3.17
5.00	3.02
6.00	3.00
7.00	3.00
8.00	2.96
9.00	2.64
10.00	1.67
11.00	1.10
12.00	1.01
13.00	1.00
14.00	1.00

>  <refractivity>
89.02

>  <resonant_structures>
68

>  <number_of_bonds>
40

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
102.47

>  <maximal_proj_radius>
8.53

>  <minimal_proj_area>
40.55

>  <minimal_proj_radius>
4.93

$$$$
PE000535
  Mrv0541 05091613022D          

 22 23  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000535

>  <SMILES>
OC(=O)C1=CC=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H13NO5/c18-13-7-5-10(9-14(13)19)6-8-15(20)17-12-4-2-1-3-11(12)16(21)22/h1-9.18-19H.(H.17.20)(H.21.22)/b8-6+

>  <INCHI_KEY>
InChIKey=LLPIRWBXMYKFQM-SOFGYWHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.04709951857371

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
299.079372531

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H13NO5

>  <JCHEM_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
3.01

>  <JCHEM_LOGP>
3.270840422333333

>  <ALOGPS_LOGS>
-3.83

>  <JCHEM_MASS>
299.2781

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.21985744786933

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.552839278345897

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.050336879933771

>  <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

>  <JCHEM_REFRACTIVITY>
82.55519999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.44e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
299.28

>  <empirical_formula>
C16H13NO5

>  <atomic_composition_%w>
C (64.21%) - H (4.38%) - N (4.68%) - O (26.73%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
54.30

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.27

>  <topological_PSA>
106.86

>  <molecular_polarizability>
30.04

>  <molecular_polarizability_avg>
30.04

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=CC=CC=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	3.27
1.00	3.27
2.00	3.26
3.00	3.16
4.00	2.69
5.00	1.81
6.00	0.86
7.00	0.08
8.00	-0.23
9.00	-0.46
10.00	-1.09
11.00	-1.91
12.00	-2.44
13.00	-2.97
14.00	-3.92

>  <Balaba_index>
1.57

>  <Harary_index>
72.18

>  <hyper_Wiener_index>
4778

>  <Platt_index>
62

>  <Randic_index>
10.47

>  <Szeged_index>
1652

>  <Wiener_index>
1200

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
377.62

>  <Accessible_Surface_Area>
485.90

>  <ASA_positive>
293.95

>  <ASA_negative>
191.95

>  <ASA_hydrophobic>
300.55

>  <ASA_polar>
185.35

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.03
3.00	-0.22
4.00	-0.74
5.00	-0.97
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.86
11.00	-2.03
12.00	-2.31
13.00	-2.86
14.00	-3.28

>  <isoelectric_point>
0.75

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	9.99
1.00	10.00
2.00	10.03
3.00	10.22
4.00	10.74
5.00	10.97
6.00	11.00
7.00	11.01
8.00	11.06
9.00	11.38
10.00	11.86
11.00	12.01
12.00	12.20
13.00	12.79
14.00	13.57

>  <H_bonds_donor_avg_multiplicity>
0.00	4.01
1.00	4.00
2.00	3.97
3.00	3.78
4.00	3.26
5.00	3.03
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.81
13.00	1.25
14.00	0.74

>  <refractivity>
82.56

>  <resonant_structures>
45

>  <number_of_bonds>
36

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
35

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
93.33

>  <maximal_proj_radius>
8.04

>  <minimal_proj_area>
41.03

>  <minimal_proj_radius>
4.92

$$$$
PE000536
  Mrv0541 05091613032D          

 25 26  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000536

>  <SMILES>
COC1=CC(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c1-24-14-9-11(10-15(25-2)17(14)21)7-8-16(20)19-13-6-4-3-5-12(13)18(22)23/h3-10.21H.1-2H3.(H.19.20)(H.22.23)/b8-7+

>  <INCHI_KEY>
InChIKey=RGFLTMLKBQWTSH-BQYQJAHWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.142037485774814

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
343.105587281

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO6

>  <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
2.76

>  <JCHEM_LOGP>
3.2590632126666663

>  <ALOGPS_LOGS>
-4.33

>  <JCHEM_MASS>
343.3307

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.307670912237404

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.5528394369083425

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.049846190753865

>  <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

>  <JCHEM_REFRACTIVITY>
93.5007

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.59e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
343.33

>  <empirical_formula>
C18H17NO6

>  <atomic_composition_%w>
C (62.97%) - H (4.99%) - N (4.08%) - O (27.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.15

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
3.26

>  <topological_PSA>
105.09

>  <molecular_polarizability>
34.49

>  <molecular_polarizability_avg>
35.14

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(\C=C\C(=O)NC2=CC=CC=C2C(O)=O)=CC(OC)=C1O

>  <logD>
0.00	3.26
1.00	3.26
2.00	3.25
3.00	3.15
4.00	2.68
5.00	1.80
6.00	0.84
7.00	0.07
8.00	-0.24
9.00	-0.44
10.00	-1.03
11.00	-1.84
12.00	-2.31
13.00	-2.42
14.00	-2.56

>  <Balaba_index>
1.66

>  <Harary_index>
87.49

>  <hyper_Wiener_index>
7033

>  <Platt_index>
70

>  <Randic_index>
11.96

>  <Szeged_index>
2282

>  <Wiener_index>
1672

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
462.43

>  <Accessible_Surface_Area>
598.88

>  <ASA_positive>
415.03

>  <ASA_negative>
183.86

>  <ASA_hydrophobic>
434.91

>  <ASA_polar>
163.98

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.03
3.00	-0.22
4.00	-0.74
5.00	-0.97
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.33
10.00	-1.83
11.00	-1.98
12.00	-2.00
13.00	-2.04
14.00	-2.30

>  <isoelectric_point>
0.75

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	11.99
1.00	12.00
2.00	12.03
3.00	12.22
4.00	12.74
5.00	12.97
6.00	13.00
7.00	13.00
8.00	13.05
9.00	13.33
10.00	13.83
11.00	13.98
12.00	14.01
13.00	14.08
14.00	14.61

>  <H_bonds_donor_avg_multiplicity>
0.00	3.01
1.00	3.00
2.00	2.97
3.00	2.78
4.00	2.26
5.00	2.03
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.67
10.00	1.17
11.00	1.02
12.00	1.00
13.00	0.96
14.00	0.70

>  <refractivity>
93.50

>  <resonant_structures>
45

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
106.50

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
46.54

>  <minimal_proj_radius>
5.39

$$$$
PE000537
  Mrv0541 05091613042D          

 26 27  0  0  0  0            999 V2000
   -2.5929    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 17 12  2  0  0  0  0
 12 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000537

>  <SMILES>
COC1=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO7/c1-25-14-7-10(8-15(26-2)17(14)22)3-6-16(21)19-13-5-4-11(20)9-12(13)18(23)24/h3-9.20.22H.1-2H3.(H.19.21)(H.23.24)/b6-3+

>  <INCHI_KEY>
InChIKey=IYRNSMDETLBKHB-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.11927069201966

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
359.100501903

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO7

>  <JCHEM_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <ALOGPS_LOGP>
2.54

>  <JCHEM_LOGP>
2.9554978909999994

>  <ALOGPS_LOGS>
-4.01

>  <JCHEM_MASS>
359.3301

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.091047371875181

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3071189945767605

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.031824183268591

>  <JCHEM_POLAR_SURFACE_AREA>
125.32000000000002

>  <JCHEM_REFRACTIVITY>
95.48159999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.52e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <IUPAC_name>
5-hydroxy-2-[(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enamido]benzoic acid

>  <mass>
359.33

>  <empirical_formula>
C18H17NO7

>  <atomic_composition_%w>
C (60.17%) - H (4.77%) - N (3.9%) - O (31.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
70.12

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.96

>  <topological_PSA>
125.32

>  <molecular_polarizability>
35.14

>  <molecular_polarizability_avg>
36.12

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(\C=C\C(=O)NC2=CC=C(O)C=C2C(O)=O)=CC(OC)=C1O

>  <logD>
0.00	2.95
1.00	2.95
2.00	2.93
3.00	2.78
4.00	2.18
5.00	1.26
6.00	0.32
7.00	-0.35
8.00	-0.58
9.00	-0.86
10.00	-1.94
11.00	-3.58
12.00	-4.62
13.00	-4.86
14.00	-4.89

>  <Balaba_index>
1.81

>  <Harary_index>
92.80

>  <hyper_Wiener_index>
8024

>  <Platt_index>
74

>  <Randic_index>
12.35

>  <Szeged_index>
2553

>  <Wiener_index>
1860

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
473.19

>  <Accessible_Surface_Area>
606.84

>  <ASA_positive>
422.79

>  <ASA_negative>
184.04

>  <ASA_hydrophobic>
399.81

>  <ASA_polar>
207.03

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.09
9.00	-1.61
10.00	-2.55
11.00	-2.94
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
0.63

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	13.99
1.00	14.00
2.00	14.05
3.00	14.33
4.00	14.83
5.00	14.98
6.00	15.00
7.00	15.01
8.00	15.08
9.00	15.57
10.00	16.59
11.00	16.95
12.00	16.99
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.01
1.00	4.00
2.00	3.95
3.00	3.67
4.00	3.17
5.00	3.02
6.00	3.00
7.00	2.99
8.00	2.92
9.00	2.43
10.00	1.41
11.00	1.05
12.00	1.01
13.00	1.00
14.00	1.00

>  <refractivity>
95.48

>  <resonant_structures>
58

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
108.12

>  <maximal_proj_radius>
8.45

>  <minimal_proj_area>
52.02

>  <minimal_proj_radius>
5.34

$$$$
13787030
  Mrv0541 05091613062D          

 27 28  0  0  1  0            999 V2000
    3.5220   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.3472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  1  0  0  0
 14  4  1  6  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  1  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000538

>  <SMILES>
COC1=CC(\C=C\C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6.11.14-18.20-23H.7H2.1-2H3/b4-3+/t11-.14-.15+.16-.17?/m1/s1

>  <INCHI_KEY>
InChIKey=XRKBRPFTFKKHEF-CNMVGKJOSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.10958533888446

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
386.121296924

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H22O10

>  <JCHEM_IUPAC>
(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
-0.18

>  <JCHEM_LOGP>
-0.517556353

>  <ALOGPS_LOGS>
-2.05

>  <JCHEM_MASS>
386.3506

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.19621617510204

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.287858926698199

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220288765

>  <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

>  <JCHEM_REFRACTIVITY>
90.39839999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.47e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sinapoyl D-glucoside

>  <IUPAC_name>
(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoate

>  <mass>
386.35

>  <empirical_formula>
C17H22O10

>  <atomic_composition_%w>
C (52.85%) - H (5.74%) - O (41.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
192.56

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.52

>  <topological_PSA>
155.14

>  <molecular_polarizability>
35.84

>  <molecular_polarizability_avg>
37.11

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC(\C=C\C(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1O

>  <logD>
0.00	-0.52
1.00	-0.52
2.00	-0.52
3.00	-0.52
4.00	-0.52
5.00	-0.52
6.00	-0.52
7.00	-0.52
8.00	-0.54
9.00	-0.70
10.00	-1.29
11.00	-2.13
12.00	-2.78
13.00	-3.71
14.00	-5.44

>  <Balaba_index>
1.77

>  <Harary_index>
98.69

>  <hyper_Wiener_index>
9009

>  <Platt_index>
78

>  <Randic_index>
12.82

>  <Szeged_index>
2844

>  <Wiener_index>
2048

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
519.59

>  <Accessible_Surface_Area>
587.60

>  <ASA_positive>
449.57

>  <ASA_negative>
138.04

>  <ASA_hydrophobic>
377.92

>  <ASA_polar>
209.69

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.84
11.00	-1.05
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
3.23

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.01
8.00	18.05
9.00	18.34
10.00	18.84
11.00	19.04
12.00	19.43
13.00	20.29
14.00	21.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.95
9.00	4.66
10.00	4.16
11.00	3.96
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
90.40

>  <resonant_structures>
11

>  <number_of_bonds>
50

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
49

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
96.11

>  <maximal_proj_radius>
7.83

>  <minimal_proj_area>
58.12

>  <minimal_proj_radius>
5.80

$$$$
PE000539
  Mrv0541 05091613062D          

 20 20  0  0  0  0            999 V2000
   -0.7897    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.4838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323   -0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    0.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -1.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000539

>  <SMILES>
OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H12O7/c14-9-4-1-8(2-5-9)3-6-12(17)20-10(13(18)19)7-11(15)16/h1-6.10.14H.7H2.(H.15.16)(H.18.19)/b6-3+

>  <INCHI_KEY>
InChIKey=QVPHNABUSKBIMG-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.894627309314814

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
280.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H12O7

>  <JCHEM_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <ALOGPS_LOGP>
1.64

>  <JCHEM_LOGP>
1.6166839683333332

>  <ALOGPS_LOGS>
-3.29

>  <JCHEM_MASS>
280.2302

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.123187788648176

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.328720778262075

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954733338576973

>  <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

>  <JCHEM_REFRACTIVITY>
66.42380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.42e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <IUPAC_name>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

>  <mass>
280.23

>  <empirical_formula>
C13H12O7

>  <atomic_composition_%w>
C (55.72%) - H (4.32%) - O (39.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
10.35

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.62

>  <topological_PSA>
121.13

>  <molecular_polarizability>
25.62

>  <molecular_polarizability_avg>
25.89

>  <rotatable_bonds>
7

>  <SMILES_format>
OC(=O)CC(OC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	1.62
1.00	1.61
2.00	1.60
3.00	1.45
4.00	0.84
5.00	-0.30
6.00	-1.93
7.00	-3.56
8.00	-4.69
9.00	-5.42
10.00	-6.11
11.00	-6.96
12.00	-7.50
13.00	-7.63
14.00	-7.64

>  <Balaba_index>
2.25

>  <Harary_index>
60.77

>  <hyper_Wiener_index>
3662

>  <Platt_index>
52

>  <Randic_index>
9.38

>  <Szeged_index>
1145

>  <Wiener_index>
953

>  <Wiener_polarity>
24

>  <vdwaals_surface_area>
357.65

>  <Accessible_Surface_Area>
447.79

>  <ASA_positive>
268.57

>  <ASA_negative>
179.21

>  <ASA_hydrophobic>
227.51

>  <ASA_polar>
220.28

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.90
5.00	-1.41
6.00	-1.88
7.00	-1.99
8.00	-2.04
9.00	-2.29
10.00	-2.80
11.00	-2.98
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.04
3.00	12.32
4.00	12.89
5.00	13.41
6.00	13.88
7.00	13.99
8.00	14.04
9.00	14.29
10.00	14.80
11.00	14.98
12.00	15.00
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.96
3.00	2.68
4.00	2.11
5.00	1.59
6.00	1.12
7.00	1.01
8.00	0.96
9.00	0.71
10.00	0.20
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
66.42

>  <resonant_structures>
63

>  <number_of_bonds>
32

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
32

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
74.96

>  <maximal_proj_radius>
7.18

>  <minimal_proj_area>
42.03

>  <minimal_proj_radius>
4.41

$$$$
PE000540
  Mrv0541 05091613072D          

 16 16  0  0  0  0            999 V2000
   -2.7107   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000540

>  <SMILES>
OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9-4-1-8(2-5-9)3-6-11(15)16-7-10(13)14/h1-6.12H.7H2.(H.13.14)/b6-3+

>  <INCHI_KEY>
InChIKey=RMPWEBYRPJQKNT-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.57762879453054

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
222.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H10O5

>  <JCHEM_IUPAC>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid

>  <ALOGPS_LOGP>
2.43

>  <JCHEM_LOGP>
1.689731636

>  <ALOGPS_LOGS>
-2.78

>  <JCHEM_MASS>
222.1941

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.398711149616759

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.5191941612554634

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.954732444560503

>  <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

>  <JCHEM_REFRACTIVITY>
55.89450000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.71e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid

>  <IUPAC_name>
2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}acetic acid

>  <mass>
222.19

>  <empirical_formula>
C11H10O5

>  <atomic_composition_%w>
C (59.46%) - H (4.54%) - O (36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
29.19

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.69

>  <topological_PSA>
83.83

>  <molecular_polarizability>
21.32

>  <molecular_polarizability_avg>
21.58

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(=O)COC(=O)\C=C\C1=CC=C(O)C=C1

>  <logD>
0.00	1.69
1.00	1.69
2.00	1.68
3.00	1.57
4.00	1.09
5.00	0.20
6.00	-0.76
7.00	-1.52
8.00	-1.81
9.00	-1.98
10.00	-2.53
11.00	-3.36
12.00	-3.92
13.00	-4.05
14.00	-4.07

>  <Balaba_index>
2.05

>  <Harary_index>
43.11

>  <hyper_Wiener_index>
1892

>  <Platt_index>
40

>  <Randic_index>
7.58

>  <Szeged_index>
680

>  <Wiener_index>
536

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
292.02

>  <Accessible_Surface_Area>
431.99

>  <ASA_positive>
265.58

>  <ASA_negative>
166.41

>  <ASA_hydrophobic>
229.73

>  <ASA_polar>
202.26

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.03
3.00	-0.23
4.00	-0.75
5.00	-0.97
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.80
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.03
3.00	8.23
4.00	8.75
5.00	8.97
6.00	9.00
7.00	9.00
8.00	9.04
9.00	9.29
10.00	9.80
11.00	9.98
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.97
3.00	1.77
4.00	1.25
5.00	1.03
6.00	1.00
7.00	1.00
8.00	0.96
9.00	0.71
10.00	0.20
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
55.89

>  <resonant_structures>
21

>  <number_of_bonds>
26

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
26

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
72.22

>  <maximal_proj_radius>
7.17

>  <minimal_proj_area>
29.55

>  <minimal_proj_radius>
4.11

$$$$
Structure #1
  Mrv0541 05091613092D          

 27 29  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  6  0  0  0
  1 25  1  1  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000541

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(19)23-11-6-16(22)7-12(14(11)20)24-15(16)21/h1-5.11-12.14.17-18.20.22H.6-7H2/b4-2+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=FXXATDNXMJKMSF-JUHZACGLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.789051874631884

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
336.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O8

>  <JCHEM_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.19

>  <JCHEM_LOGP>
0.3959413666666667

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
336.2934

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.014973947727903

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.208105557869851

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.603873057091759

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
79.74250000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.75e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
336.29

>  <empirical_formula>
C16H16O8

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
107.11

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
0.40

>  <topological_PSA>
133.52

>  <molecular_polarizability>
31.28

>  <molecular_polarizability_avg>
31.79

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <logD>
0.00	0.40
1.00	0.40
2.00	0.40
3.00	0.40
4.00	0.40
5.00	0.40
6.00	0.40
7.00	0.39
8.00	0.37
9.00	0.19
10.00	-0.45
11.00	-1.29
12.00	-2.03
13.00	-3.40
14.00	-5.80

>  <Balaba_index>
1.35

>  <Harary_index>
85.10

>  <hyper_Wiener_index>
6056

>  <Platt_index>
96

>  <Randic_index>
12.32

>  <Szeged_index>
2069

>  <Wiener_index>
1472

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
418.53

>  <Accessible_Surface_Area>
456.70

>  <ASA_positive>
306.50

>  <ASA_negative>
150.20

>  <ASA_hydrophobic>
251.68

>  <ASA_polar>
205.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.88
11.00	-1.15
12.00	-1.95
13.00	-3.17
14.00	-3.84

>  <isoelectric_point>
2.86

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.06
9.00	12.38
10.00	12.87
11.00	13.08
12.00	13.65
13.00	14.98
14.00	15.82

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.94
9.00	3.62
10.00	3.13
11.00	2.92
12.00	2.35
13.00	1.02
14.00	0.18

>  <refractivity>
79.74

>  <resonant_structures>
33

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
40

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
88.05

>  <maximal_proj_radius>
7.74

>  <minimal_proj_area>
48.58

>  <minimal_proj_radius>
4.42

$$$$
Structure #1
  Mrv0541 05091613102D          

 27 29  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998  -10.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
  1 25  1  1  0  0  0
  5 26  1  6  0  0  0
  6 27  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000542

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O8/c17-9-3-1-8(5-10(9)18)2-4-13(20)24-14-11(19)6-16(22)7-12(14)23-15(16)21/h1-5.11-12.14.17-19.22H.6-7H2/b4-2+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=BMSNCTFPYHTXGU-JUHZACGLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.899331213493447

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
336.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O8

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.20

>  <JCHEM_LOGP>
0.3959413666666667

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
336.2934

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.043266723305882

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.208140363085006

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246877410527314

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
79.74250000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.71e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
336.29

>  <empirical_formula>
C16H16O8

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
101.22

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
0.40

>  <topological_PSA>
133.52

>  <molecular_polarizability>
31.28

>  <molecular_polarizability_avg>
31.90

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(=O)O2

>  <logD>
0.00	0.40
1.00	0.40
2.00	0.40
3.00	0.40
4.00	0.40
5.00	0.40
6.00	0.40
7.00	0.39
8.00	0.37
9.00	0.19
10.00	-0.45
11.00	-1.29
12.00	-2.01
13.00	-3.21
14.00	-5.18

>  <Balaba_index>
1.35

>  <Harary_index>
85.16

>  <hyper_Wiener_index>
6068

>  <Platt_index>
96

>  <Randic_index>
12.32

>  <Szeged_index>
2129

>  <Wiener_index>
1472

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
419.01

>  <Accessible_Surface_Area>
447.81

>  <ASA_positive>
301.69

>  <ASA_negative>
146.12

>  <ASA_hydrophobic>
244.64

>  <ASA_polar>
203.17

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.88
11.00	-1.13
12.00	-1.86
13.00	-2.82
14.00	-3.43

>  <isoelectric_point>
3.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.06
9.00	12.38
10.00	12.87
11.00	13.07
12.00	13.60
13.00	14.65
14.00	15.40

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.94
9.00	3.62
10.00	3.13
11.00	2.93
12.00	2.40
13.00	1.35
14.00	0.60

>  <refractivity>
79.74

>  <resonant_structures>
33

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
40

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
91.67

>  <maximal_proj_radius>
8.16

>  <minimal_proj_area>
41.65

>  <minimal_proj_radius>
4.27

$$$$
Structure #1
  Mrv0541 05091613112D          

 28 30  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -9.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470  -10.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  6  0  0  0
 23 25  1  0  0  0  0
  1 26  1  1  0  0  0
  5 27  1  6  0  0  0
  6 28  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000544

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-23-11-6-9(2-4-10(11)18)3-5-14(19)24-12-7-17(22)8-13(15(12)20)25-16(17)21/h2-6.12-13.15.18.20.22H.7-8H2.1H3/b5-3+/t12-.13-.15-.17+/m1/s1

>  <INCHI_KEY>
InChIKey=KFVJGWDDYWUTHM-AWOKGZDASA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.81127680533718

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
350.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H18O8

>  <JCHEM_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.40

>  <JCHEM_LOGP>
0.5418354226666668

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
350.32

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.142927986050188

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.865437461726062

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.603873057091759

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

>  <JCHEM_REFRACTIVITY>
84.22480000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
350.32

>  <empirical_formula>
C17H18O8

>  <atomic_composition_%w>
C (58.28%) - H (5.18%) - O (36.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.74

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
0.54

>  <topological_PSA>
122.52

>  <molecular_polarizability>
33.17

>  <molecular_polarizability_avg>
33.81

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <logD>
0.00	0.54
1.00	0.54
2.00	0.54
3.00	0.54
4.00	0.54
5.00	0.54
6.00	0.54
7.00	0.54
8.00	0.54
9.00	0.49
10.00	0.17
11.00	-0.61
12.00	-1.56
13.00	-2.69
14.00	-4.31

>  <Balaba_index>
1.30

>  <Harary_index>
89.97

>  <hyper_Wiener_index>
7009

>  <Platt_index>
98

>  <Randic_index>
12.86

>  <Szeged_index>
2312

>  <Wiener_index>
1655

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
456.21

>  <Accessible_Surface_Area>
507.50

>  <ASA_positive>
365.22

>  <ASA_negative>
142.28

>  <ASA_hydrophobic>
332.41

>  <ASA_polar>
175.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-1.01
12.00	-1.48
13.00	-2.28
14.00	-2.86

>  <isoelectric_point>
3.19

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.12
10.00	12.58
11.00	13.00
12.00	13.45
13.00	14.27
14.00	14.86

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.99
9.00	2.88
10.00	2.42
11.00	2.00
12.00	1.55
13.00	0.73
14.00	0.14

>  <refractivity>
84.22

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
91.83

>  <maximal_proj_radius>
7.92

>  <minimal_proj_area>
51.71

>  <minimal_proj_radius>
4.88

$$$$
Structure #1
  Mrv0541 05091613122D          

 28 30  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998  -10.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180  -11.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  1  0  0  0
  5 27  1  6  0  0  0
  6 28  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000545

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C17H18O8/c1-23-12-6-9(2-4-10(12)18)3-5-14(20)25-15-11(19)7-17(22)8-13(15)24-16(17)21/h2-6.11.13.15.18-19.22H.7-8H2.1H3/b5-3+/t11-.13-.15-.17+/m1/s1

>  <INCHI_KEY>
InChIKey=OIGFDFULTVHQNZ-KJJWLSQTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.996653130415126

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
350.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H18O8

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.40

>  <JCHEM_LOGP>
0.5418354226666668

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
350.32

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.181201060349897

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.865616329699234

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246877410527314

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

>  <JCHEM_REFRACTIVITY>
84.22480000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.65e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
350.32

>  <empirical_formula>
C17H18O8

>  <atomic_composition_%w>
C (58.28%) - H (5.18%) - O (36.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.42

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
0.54

>  <topological_PSA>
122.52

>  <molecular_polarizability>
33.17

>  <molecular_polarizability_avg>
34.00

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(=O)O2

>  <logD>
0.00	0.54
1.00	0.54
2.00	0.54
3.00	0.54
4.00	0.54
5.00	0.54
6.00	0.54
7.00	0.54
8.00	0.54
9.00	0.49
10.00	0.17
11.00	-0.61
12.00	-1.54
13.00	-2.50
14.00	-3.69

>  <Balaba_index>
1.30

>  <Harary_index>
90.03

>  <hyper_Wiener_index>
7022

>  <Platt_index>
98

>  <Randic_index>
12.86

>  <Szeged_index>
2377

>  <Wiener_index>
1655

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
457.98

>  <Accessible_Surface_Area>
504.28

>  <ASA_positive>
364.02

>  <ASA_negative>
140.26

>  <ASA_hydrophobic>
326.79

>  <ASA_polar>
177.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.99
12.00	-1.40
13.00	-1.95
14.00	-2.44

>  <isoelectric_point>
3.35

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.12
10.00	12.58
11.00	12.99
12.00	13.40
13.00	13.94
14.00	14.44

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.99
9.00	2.88
10.00	2.42
11.00	2.01
12.00	1.60
13.00	1.06
14.00	0.56

>  <refractivity>
84.22

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
94.95

>  <maximal_proj_radius>
8.39

>  <minimal_proj_area>
43.70

>  <minimal_proj_radius>
4.64

$$$$
Structure #1
  Mrv0541 05091613132D          

 39 42  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -6.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109   -6.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -6.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -5.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -5.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119   -5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4833   -7.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -6.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -6.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -9.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790  -10.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982  -11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518  -11.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
  1 37  1  1  0  0  0
  5 38  1  6  0  0  0
  6 39  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000546

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@]1([H])OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10.19-20.23.26-29.33H.11-12H2/b7-3+.8-4+/t19-.20-.23-.25+/m1/s1

>  <INCHI_KEY>
InChIKey=ZLYIWYCHNAZAQI-PSEXTPKNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.10906938959519

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
498.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H22O11

>  <JCHEM_IUPAC>
(1R.3R.4R.5R)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
2.58

>  <JCHEM_LOGP>
2.822701441333333

>  <ALOGPS_LOGS>
-4.02

>  <JCHEM_MASS>
498.4356

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.508609186495999

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.907349366856145

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.030319513747339

>  <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

>  <JCHEM_REFRACTIVITY>
123.272

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.71e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4R.5R)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1R.3R.4R.5R)-4-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
498.44

>  <empirical_formula>
C25H22O11

>  <atomic_composition_%w>
C (60.24%) - H (4.45%) - O (35.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
130.73

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
2.82

>  <topological_PSA>
180.05

>  <molecular_polarizability>
47.59

>  <molecular_polarizability_avg>
48.11

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC(O)=C(O)C=C3)[C@@]1([H])OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(=O)O2

>  <logD>
0.00	2.82
1.00	2.82
2.00	2.82
3.00	2.82
4.00	2.82
5.00	2.82
6.00	2.82
7.00	2.82
8.00	2.77
9.00	2.41
10.00	1.14
11.00	-0.53
12.00	-1.76
13.00	-3.45
14.00	-6.01

>  <Balaba_index>
1.16

>  <Harary_index>
149.81

>  <hyper_Wiener_index>
24313

>  <Platt_index>
132

>  <Randic_index>
18.10

>  <Szeged_index>
6177

>  <Wiener_index>
4554

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
611.16

>  <Accessible_Surface_Area>
640.13

>  <ASA_positive>
427.06

>  <ASA_negative>
213.06

>  <ASA_hydrophobic>
358.13

>  <ASA_polar>
282.00

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.17
9.00	-0.94
10.00	-1.81
11.00	-2.22
12.00	-3.28
13.00	-4.54
14.00	-4.94

>  <isoelectric_point>
2.36

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.12
9.00	16.77
10.00	17.73
11.00	18.08
12.00	18.78
13.00	20.29
14.00	20.91

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.88
9.00	4.23
10.00	3.27
11.00	2.92
12.00	2.22
13.00	0.71
14.00	0.09

>  <refractivity>
123.27

>  <resonant_structures>
119

>  <number_of_bonds>
61

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
18

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
58

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
136.99

>  <maximal_proj_radius>
8.00

>  <minimal_proj_area>
69.31

>  <minimal_proj_radius>
7.64

$$$$
Structure #1
  Mrv0541 05091613142D          

 26 28  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -6.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -6.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -7.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953   -7.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -8.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -9.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318   -8.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501   -9.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242   -7.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -7.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
  6 23  1  6  0  0  0
  1 24  1  1  0  0  0
  5 25  1  6  0  0  0
  6 26  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000547

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c17-10-4-1-9(2-5-10)3-6-13(18)22-11-7-16(21)8-12(14(11)19)23-15(16)20/h1-6.11-12.14.17.19.21H.7-8H2/b6-3+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=UDRNBJSMWYQCNZ-OTCYKTEZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.946905668598852

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
320.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O7

>  <JCHEM_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.48

>  <JCHEM_LOGP>
0.6995066883333331

>  <ALOGPS_LOGS>
-1.99

>  <JCHEM_MASS>
320.294

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.141532447557985

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.39781476745358

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.603873057091734

>  <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

>  <JCHEM_REFRACTIVITY>
77.76160000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.29e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1R.3R.4R.5R)-1.4-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <mass>
320.29

>  <empirical_formula>
C16H16O7

>  <atomic_composition_%w>
C (60%) - H (5.04%) - O (34.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
109.28

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.70

>  <topological_PSA>
113.29

>  <molecular_polarizability>
30.62

>  <molecular_polarizability_avg>
30.95

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@]1([H])O)C(=O)O2

>  <logD>
0.00	0.70
1.00	0.70
2.00	0.70
3.00	0.70
4.00	0.70
5.00	0.70
6.00	0.70
7.00	0.70
8.00	0.68
9.00	0.55
10.00	0.01
11.00	-0.85
12.00	-1.62
13.00	-2.61
14.00	-4.21

>  <Balaba_index>
1.39

>  <Harary_index>
79.85

>  <hyper_Wiener_index>
5286

>  <Platt_index>
92

>  <Randic_index>
11.91

>  <Szeged_index>
1850

>  <Wiener_index>
1313

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
408.85

>  <Accessible_Surface_Area>
452.26

>  <ASA_positive>
308.09

>  <ASA_negative>
144.17

>  <ASA_hydrophobic>
282.75

>  <ASA_polar>
169.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.29
10.00	-0.81
11.00	-1.05
12.00	-1.48
13.00	-2.28
14.00	-2.86

>  <isoelectric_point>
2.96

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.04
9.00	10.29
10.00	10.81
11.00	11.04
12.00	11.46
13.00	12.27
14.00	12.86

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.96
9.00	2.71
10.00	2.19
11.00	1.96
12.00	1.54
13.00	0.73
14.00	0.14

>  <refractivity>
77.76

>  <resonant_structures>
21

>  <number_of_bonds>
41

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
39

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
84.96

>  <maximal_proj_radius>
7.81

>  <minimal_proj_area>
46.12

>  <minimal_proj_radius>
4.36

$$$$
Structure #1
  Mrv0541 05091613152D          

 26 28  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2549   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -4.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -7.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -8.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -8.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -9.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -9.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -9.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -8.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -8.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868   -5.8443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -5.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -5.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 11  1  6  0  0  0
  1 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  1 24  1  1  0  0  0
  5 25  1  6  0  0  0
  6 26  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000548

>  <SMILES>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c17-10-4-1-9(2-5-10)3-6-13(19)23-14-11(18)7-16(21)8-12(14)22-15(16)20/h1-6.11-12.14.17-18.21H.7-8H2/b6-3+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=PZLNXMHSYFPCAE-OTCYKTEZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.962364448446642

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
320.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O7

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
0.47

>  <JCHEM_LOGP>
0.6995066883333331

>  <ALOGPS_LOGS>
-2.00

>  <JCHEM_MASS>
320.294

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.179822561200126

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.397865033418228

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.246877410527289

>  <JCHEM_POLAR_SURFACE_AREA>
113.29

>  <JCHEM_REFRACTIVITY>
77.76160000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.20e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1S.3R.4R.5R)-1.3-dihydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

>  <mass>
320.29

>  <empirical_formula>
C16H16O7

>  <atomic_composition_%w>
C (60%) - H (5.04%) - O (34.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.92

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.70

>  <topological_PSA>
113.29

>  <molecular_polarizability>
30.62

>  <molecular_polarizability_avg>
30.96

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]12C[C@@](O)(C[C@@]([H])(O)[C@@]1([H])OC(=O)\C=C\C1=CC=C(O)C=C1)C(=O)O2

>  <logD>
0.00	0.70
1.00	0.70
2.00	0.70
3.00	0.70
4.00	0.70
5.00	0.70
6.00	0.70
7.00	0.70
8.00	0.68
9.00	0.55
10.00	0.01
11.00	-0.85
12.00	-1.60
13.00	-2.42
14.00	-3.59

>  <Balaba_index>
1.39

>  <Harary_index>
79.91

>  <hyper_Wiener_index>
5297

>  <Platt_index>
92

>  <Randic_index>
11.91

>  <Szeged_index>
1905

>  <Wiener_index>
1313

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
409.39

>  <Accessible_Surface_Area>
443.16

>  <ASA_positive>
303.37

>  <ASA_negative>
139.78

>  <ASA_hydrophobic>
275.06

>  <ASA_polar>
168.10

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.29
10.00	-0.81
11.00	-1.04
12.00	-1.40
13.00	-1.95
14.00	-2.44

>  <isoelectric_point>
3.09

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.04
9.00	10.29
10.00	10.81
11.00	11.04
12.00	11.40
13.00	11.94
14.00	12.44

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.96
9.00	2.71
10.00	2.19
11.00	1.96
12.00	1.60
13.00	1.06
14.00	0.56

>  <refractivity>
77.76

>  <resonant_structures>
21

>  <number_of_bonds>
41

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
39

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;2;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
87.48

>  <maximal_proj_radius>
8.04

>  <minimal_proj_area>
42.34

>  <minimal_proj_radius>
4.46

$$$$
444539
  Mrv0541 05091613162D          

 11 11  0  0  0  0            999 V2000
    3.7935    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000549

>  <SMILES>
OC(=O)\C=C\C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H.(H.10.11)/b7-6+

>  <INCHI_KEY>
InChIKey=WBYWAXJHAXSJNI-VOTSOKGWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.262538711443085

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
148.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O2

>  <JCHEM_IUPAC>
(2E)-3-phenylprop-2-enoic acid

>  <ALOGPS_LOGP>
2.38

>  <JCHEM_LOGP>
2.13608626

>  <ALOGPS_LOGS>
-2.38

>  <JCHEM_MASS>
148.1586

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.509231934706283

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
43.059900000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cinnamic acid

>  <IUPAC_name>
(2E)-3-phenylprop-2-enoic acid

>  <mass>
148.16

>  <empirical_formula>
C9H8O2

>  <atomic_composition_%w>
C (72.96%) - H (5.44%) - O (21.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
24.71

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.14

>  <topological_PSA>
37.30

>  <molecular_polarizability>
16.19

>  <molecular_polarizability_avg>
15.26

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)\C=C\C1=CC=CC=C1

>  <logD>
0.00	2.14
1.00	2.14
2.00	2.13
3.00	2.12
4.00	2.02
5.00	1.52
6.00	0.64
7.00	-0.32
8.00	-1.07
9.00	-1.35
10.00	-1.39
11.00	-1.39
12.00	-1.39
13.00	-1.39
14.00	-1.39

>  <Balaba_index>
1.86

>  <Harary_index>
25.10

>  <hyper_Wiener_index>
446

>  <Platt_index>
26

>  <Randic_index>
5.29

>  <Szeged_index>
246

>  <Wiener_index>
174

>  <Wiener_polarity>
10

>  <vdwaals_surface_area>
205.45

>  <Accessible_Surface_Area>
312.63

>  <ASA_positive>
164.39

>  <ASA_negative>
148.24

>  <ASA_hydrophobic>
222.30

>  <ASA_polar>
90.33

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.03
4.00	-0.24
5.00	-0.76
6.00	-0.97
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.03
4.00	4.24
5.00	4.76
6.00	4.97
7.00	5.00
8.00	5.00
9.00	5.00
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.97
4.00	0.76
5.00	0.24
6.00	0.03
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.06

>  <resonant_structures>
4

>  <number_of_bonds>
19

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.47

>  <maximal_proj_radius>
5.57

>  <minimal_proj_area>
18.66

>  <minimal_proj_radius>
3.37

$$$$
PE000550
  Mrv0541 05091613172D          

 26 27  0  0  0  0            999 V2000
    4.1950    2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457   -1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000550

>  <SMILES>
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6.8-9.12.20-23H.7H2.(H.19.24)(H.25.26)/b6-3-

>  <INCHI_KEY>
InChIKey=GPZFXSWMDFBRGS-UTCJRWHESA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.75022548747733

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
359.100501903

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO7

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-2-[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enamido]propanoic acid

>  <ALOGPS_LOGP>
2.02

>  <JCHEM_LOGP>
2.041632343666667

>  <ALOGPS_LOGS>
-3.64

>  <JCHEM_MASS>
359.3301

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.951570646394782

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2233875096558404

>  <JCHEM_PKA_STRONGEST_BASIC>
0.7003314056331865

>  <JCHEM_POLAR_SURFACE_AREA>
147.32

>  <JCHEM_REFRACTIVITY>
92.89989999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.15e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-2-[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enamido]propanoic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-2-[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enamido]propanoic acid

>  <mass>
359.33

>  <empirical_formula>
C18H17NO7

>  <atomic_composition_%w>
C (60.17%) - H (4.77%) - N (3.9%) - O (31.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
61.52

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
6

>  <logP>
2.04

>  <topological_PSA>
147.32

>  <molecular_polarizability>
35.04

>  <molecular_polarizability_avg>
34.69

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)\C=C/C1=CC=C(O)C(O)=C1

>  <logD>
0.00	1.26
1.00	1.86
2.00	1.99
3.00	1.84
4.00	1.20
5.00	0.26
6.00	-0.67
7.00	-1.30
8.00	-1.51
9.00	-1.87
10.00	-3.09
11.00	-4.74
12.00	-5.81
13.00	-6.80
14.00	-8.42

>  <Balaba_index>
1.74

>  <Harary_index>
91.15

>  <hyper_Wiener_index>
8668

>  <Platt_index>
74

>  <Randic_index>
12.26

>  <Szeged_index>
2527

>  <Wiener_index>
1931

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
459.10

>  <Accessible_Surface_Area>
513.85

>  <ASA_positive>
327.86

>  <ASA_negative>
185.99

>  <ASA_hydrophobic>
282.37

>  <ASA_polar>
231.48

>  <charge_distribution>
0.00	0.83
1.00	0.33
2.00	-0.01
3.00	-0.37
4.00	-0.86
5.00	-0.98
6.00	-1.00
7.00	-1.02
8.00	-1.15
9.00	-1.87
10.00	-2.77
11.00	-3.06
12.00	-3.60
13.00	-4.55
14.00	-4.95

>  <isoelectric_point>
1.97

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	13.17
1.00	13.67
2.00	14.01
3.00	14.37
4.00	14.86
5.00	14.98
6.00	15.00
7.00	15.01
8.00	15.11
9.00	15.72
10.00	16.70
11.00	17.01
12.00	17.34
13.00	18.35
14.00	18.93

>  <H_bonds_donor_avg_multiplicity>
0.00	6.83
1.00	6.33
2.00	5.99
3.00	5.63
4.00	5.14
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.89
9.00	4.28
10.00	3.30
11.00	2.99
12.00	2.66
13.00	1.65
14.00	1.08

>  <refractivity>
92.90

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;1;1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
104.47

>  <maximal_proj_radius>
7.84

>  <minimal_proj_area>
46.27

>  <minimal_proj_radius>
5.19

$$$$
PE000551
  Mrv0541 05091613182D          

 21 21  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000551

>  <SMILES>
OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H13NO7/c15-9-3-1-7(5-10(9)16)2-4-11(17)14-8(13(20)21)6-12(18)19/h1-5.8.15-16H.6H2.(H.14.17)(H.18.19)(H.20.21)/b4-2+

>  <INCHI_KEY>
InChIKey=YNHFZQQNJPOYRC-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.837922171054686

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
295.069201775

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H13NO7

>  <JCHEM_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]butanedioic acid

>  <ALOGPS_LOGP>
1.47

>  <JCHEM_LOGP>
0.3506247093333334

>  <ALOGPS_LOGS>
-2.73

>  <JCHEM_MASS>
295.2448

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.166252344918233

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.186634816876491

>  <JCHEM_PKA_STRONGEST_BASIC>
0.6921902038421116

>  <JCHEM_POLAR_SURFACE_AREA>
144.16000000000003

>  <JCHEM_REFRACTIVITY>
70.3545

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.51e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]butanedioic acid

>  <IUPAC_name>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]butanedioic acid

>  <mass>
295.24

>  <empirical_formula>
C13H13NO7

>  <atomic_composition_%w>
C (52.88%) - H (4.44%) - N (4.74%) - O (37.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-12.90

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
0.35

>  <topological_PSA>
144.16

>  <molecular_polarizability>
26.71

>  <molecular_polarizability_avg>
27.84

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)CC(NC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	-0.42
1.00	0.17
2.00	0.30
3.00	0.13
4.00	-0.55
5.00	-1.69
6.00	-3.28
7.00	-4.83
8.00	-5.94
9.00	-6.74
10.00	-7.52
11.00	-8.35
12.00	-8.86
13.00	-9.37
14.00	-10.20

>  <Balaba_index>
2.19

>  <Harary_index>
65.76

>  <hyper_Wiener_index>
4222

>  <Platt_index>
56

>  <Randic_index>
9.79

>  <Szeged_index>
1306

>  <Wiener_index>
1078

>  <Wiener_polarity>
27

>  <vdwaals_surface_area>
368.74

>  <Accessible_Surface_Area>
460.89

>  <ASA_positive>
280.67

>  <ASA_negative>
180.22

>  <ASA_hydrophobic>
210.35

>  <ASA_polar>
250.53

>  <charge_distribution>
0.00	0.83
1.00	0.32
2.00	-0.02
3.00	-0.40
4.00	-0.93
5.00	-1.39
6.00	-1.87
7.00	-1.99
8.00	-2.06
9.00	-2.38
10.00	-2.86
11.00	-3.03
12.00	-3.31
13.00	-3.82
14.00	-4.00

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	13.17
1.00	13.68
2.00	14.01
3.00	14.39
4.00	14.93
5.00	15.39
6.00	15.87
7.00	15.99
8.00	16.06
9.00	16.38
10.00	16.86
11.00	17.01
12.00	17.19
13.00	17.71
14.00	18.01

>  <H_bonds_donor_avg_multiplicity>
0.00	5.83
1.00	5.32
2.00	4.99
3.00	4.61
4.00	4.07
5.00	3.61
6.00	3.13
7.00	3.01
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.81
13.00	1.29
14.00	1.02

>  <refractivity>
70.35

>  <resonant_structures>
99

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
34

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;1;1;1;0;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
83.75

>  <maximal_proj_radius>
8.05

>  <minimal_proj_area>
42.12

>  <minimal_proj_radius>
4.55

$$$$
PE000552
  Mrv0541 05091613192D          

 20 20  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000552

>  <SMILES>
OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6.10.15H.7H2.(H.14.16)(H.17.18)(H.19.20)/b6-3+

>  <INCHI_KEY>
InChIKey=FKBRNPNAUOXZMQ-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.94408413274246

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
279.074287153

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H13NO6

>  <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid

>  <ALOGPS_LOGP>
1.13

>  <JCHEM_LOGP>
0.6541900310000001

>  <ALOGPS_LOGS>
-2.82

>  <JCHEM_MASS>
279.2454

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.280876541705382

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.4558373098749535

>  <JCHEM_PKA_STRONGEST_BASIC>
0.6939928346431947

>  <JCHEM_POLAR_SURFACE_AREA>
123.93

>  <JCHEM_REFRACTIVITY>
68.3736

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.21e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid

>  <IUPAC_name>
2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]butanedioic acid

>  <mass>
279.25

>  <empirical_formula>
C13H13NO6

>  <atomic_composition_%w>
C (55.91%) - H (4.69%) - N (5.02%) - O (34.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-12.60

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
0.65

>  <topological_PSA>
123.93

>  <molecular_polarizability>
26.03

>  <molecular_polarizability_avg>
26.94

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)CC(NC(=O)\C=C\C1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	-0.12
1.00	0.48
2.00	0.62
3.00	0.52
4.00	-0.02
5.00	-1.08
6.00	-2.64
7.00	-4.31
8.00	-5.51
9.00	-6.33
10.00	-7.05
11.00	-7.90
12.00	-8.46
13.00	-8.59
14.00	-8.62

>  <Balaba_index>
2.25

>  <Harary_index>
60.77

>  <hyper_Wiener_index>
3662

>  <Platt_index>
52

>  <Randic_index>
9.38

>  <Szeged_index>
1145

>  <Wiener_index>
953

>  <Wiener_polarity>
24

>  <vdwaals_surface_area>
359.57

>  <Accessible_Surface_Area>
458.74

>  <ASA_positive>
283.63

>  <ASA_negative>
175.11

>  <ASA_hydrophobic>
242.24

>  <ASA_polar>
216.49

>  <charge_distribution>
0.00	0.83
1.00	0.33
2.00	0.01
3.00	-0.26
4.00	-0.83
5.00	-1.32
6.00	-1.84
7.00	-1.99
8.00	-2.03
9.00	-2.28
10.00	-2.79
11.00	-2.97
12.00	-3.00
13.00	-3.00
14.00	-3.03

>  <isoelectric_point>
2.06

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	11.17
1.00	11.67
2.00	11.99
3.00	12.26
4.00	12.83
5.00	13.32
6.00	13.84
7.00	13.99
8.00	14.03
9.00	14.28
10.00	14.79
11.00	14.97
12.00	15.00
13.00	15.01
14.00	15.06

>  <H_bonds_donor_avg_multiplicity>
0.00	4.83
1.00	4.33
2.00	4.01
3.00	3.74
4.00	3.17
5.00	2.68
6.00	2.16
7.00	2.01
8.00	1.97
9.00	1.72
10.00	1.21
11.00	1.03
12.00	1.00
13.00	1.00
14.00	0.97

>  <refractivity>
68.37

>  <resonant_structures>
63

>  <number_of_bonds>
33

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
33

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
80.54

>  <maximal_proj_radius>
8.04

>  <minimal_proj_area>
38.51

>  <minimal_proj_radius>
3.86

$$$$
PE000553
  Mrv0541 05091613202D          

 24 25  0  0  0  0            999 V2000
    1.7851    3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    1.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -2.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7838   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -3.5064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000553

>  <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO5/c20-14-6-1-12(2-7-14)5-10-17(22)19-16(18(23)24)11-13-3-8-15(21)9-4-13/h1-10.16.20-21H.11H2.(H.19.22)(H.23.24)/b10-5+

>  <INCHI_KEY>
InChIKey=LEEDEKWKJVUWGA-BJMVGYQFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.60764153676776

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
327.110672659

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO5

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <ALOGPS_LOGP>
2.35

>  <JCHEM_LOGP>
2.648762987

>  <ALOGPS_LOGS>
-4.13

>  <JCHEM_MASS>
327.3313

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.159278977133555

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.6330386972690936

>  <JCHEM_PKA_STRONGEST_BASIC>
0.702329891932923

>  <JCHEM_POLAR_SURFACE_AREA>
106.86

>  <JCHEM_REFRACTIVITY>
88.9381

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.43e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <IUPAC_name>
3-(4-hydroxyphenyl)-2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <mass>
327.33

>  <empirical_formula>
C18H17NO5

>  <atomic_composition_%w>
C (66.05%) - H (5.23%) - N (4.28%) - O (24.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
57.04

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
2.65

>  <topological_PSA>
106.86

>  <molecular_polarizability>
33.75

>  <molecular_polarizability_avg>
33.61

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C=C1

>  <logD>
0.00	1.87
1.00	2.47
2.00	2.62
3.00	2.56
4.00	2.13
5.00	1.27
6.00	0.31
7.00	-0.49
8.00	-0.85
9.00	-1.13
10.00	-2.16
11.00	-3.82
12.00	-5.00
13.00	-5.31
14.00	-5.35

>  <Balaba_index>
1.62

>  <Harary_index>
80.35

>  <hyper_Wiener_index>
6823

>  <Platt_index>
66

>  <Randic_index>
11.44

>  <Szeged_index>
2054

>  <Wiener_index>
1574

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
439.43

>  <Accessible_Surface_Area>
539.69

>  <ASA_positive>
335.74

>  <ASA_negative>
203.95

>  <ASA_hydrophobic>
357.41

>  <ASA_polar>
182.28

>  <charge_distribution>
0.00	0.83
1.00	0.33
2.00	0.03
3.00	-0.18
4.00	-0.70
5.00	-0.96
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.56
10.00	-2.51
11.00	-2.93
12.00	-2.99
13.00	-3.00
14.00	-3.01

>  <isoelectric_point>
2.16

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	9.17
1.00	9.67
2.00	9.97
3.00	10.18
4.00	10.70
5.00	10.96
6.00	11.00
7.00	11.01
8.00	11.07
9.00	11.51
10.00	12.55
11.00	12.94
12.00	12.99
13.00	13.00
14.00	13.03

>  <H_bonds_donor_avg_multiplicity>
0.00	4.83
1.00	4.33
2.00	4.03
3.00	3.82
4.00	3.30
5.00	3.04
6.00	3.00
7.00	2.99
8.00	2.93
9.00	2.49
10.00	1.45
11.00	1.06
12.00	1.01
13.00	1.00
14.00	0.99

>  <refractivity>
88.94

>  <resonant_structures>
21

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
94.62

>  <maximal_proj_radius>
7.53

>  <minimal_proj_area>
57.19

>  <minimal_proj_radius>
5.84

$$$$
PE000554
  Mrv0541 05091613212D          

 25 26  0  0  0  0            999 V2000
   -2.5003    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000554

>  <SMILES>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)9-14(18(24)25)19-17(23)8-4-12-3-7-15(21)16(22)10-12/h1-8.10.14.20-22H.9H2.(H.19.23)(H.24.25)/b8-4+

>  <INCHI_KEY>
InChIKey=JRXLVUMFJASLDR-XBXARRHUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.882036247079725

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
343.105587281

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO6

>  <JCHEM_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
2.345197665333333

>  <ALOGPS_LOGS>
-3.83

>  <JCHEM_MASS>
343.3307

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.03883051110963

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.394014931184966

>  <JCHEM_PKA_STRONGEST_BASIC>
0.7008884451592057

>  <JCHEM_POLAR_SURFACE_AREA>
127.09

>  <JCHEM_REFRACTIVITY>
90.919

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.09e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

>  <IUPAC_name>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-3-(4-hydroxyphenyl)propanoic acid

>  <mass>
343.33

>  <empirical_formula>
C18H17NO6

>  <atomic_composition_%w>
C (62.97%) - H (4.99%) - N (4.08%) - O (27.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
45.12

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
2.35

>  <topological_PSA>
127.09

>  <molecular_polarizability>
34.39

>  <molecular_polarizability_avg>
34.89

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)\C=C\C1=CC=C(O)C(O)=C1

>  <logD>
0.00	1.57
1.00	2.17
2.00	2.31
3.00	2.20
4.00	1.64
5.00	0.73
6.00	-0.21
7.00	-0.92
8.00	-1.19
9.00	-1.50
10.00	-2.62
11.00	-4.27
12.00	-5.41
13.00	-6.09
14.00	-6.93

>  <Balaba_index>
1.58

>  <Harary_index>
85.65

>  <hyper_Wiener_index>
7735

>  <Platt_index>
70

>  <Randic_index>
11.85

>  <Szeged_index>
2286

>  <Wiener_index>
1750

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
448.05

>  <Accessible_Surface_Area>
540.68

>  <ASA_positive>
335.92

>  <ASA_negative>
204.77

>  <ASA_hydrophobic>
327.70

>  <ASA_polar>
212.98

>  <charge_distribution>
0.00	0.83
1.00	0.33
2.00	0.01
3.00	-0.28
4.00	-0.80
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.65
10.00	-2.58
11.00	-2.99
12.00	-3.30
13.00	-3.82
14.00	-3.99

>  <isoelectric_point>
2.04

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	11.17
1.00	11.67
2.00	11.99
3.00	12.28
4.00	12.80
5.00	12.98
6.00	13.00
7.00	13.01
8.00	13.09
9.00	13.61
10.00	14.62
11.00	14.98
12.00	15.19
13.00	15.71
14.00	15.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.83
1.00	5.33
2.00	5.01
3.00	4.72
4.00	4.20
5.00	4.02
6.00	4.00
7.00	3.99
8.00	3.91
9.00	3.39
10.00	2.38
11.00	2.02
12.00	1.81
13.00	1.30
14.00	1.03

>  <refractivity>
90.92

>  <resonant_structures>
33

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
103.68

>  <maximal_proj_radius>
9.64

>  <minimal_proj_area>
39.37

>  <minimal_proj_radius>
4.55

$$$$
PE000555
  Mrv0541 05091613222D          

 25 26  0  0  0  0            999 V2000
   -4.8397    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4738    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.7716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6323    1.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397   -0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000555

>  <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)NC(=O)C=CC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H17NO6/c20-13-5-1-11(2-6-13)4-8-17(23)19-14(18(24)25)9-12-3-7-15(21)16(22)10-12/h1-8.10.14.20-22H.9H2.(H.19.23)(H.24.25)

>  <INCHI_KEY>
InChIKey=UUXSHXGLOWJTDV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.72902538166058

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
343.105587281

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H17NO6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <ALOGPS_LOGP>
2.20

>  <JCHEM_LOGP>
2.345197665333333

>  <ALOGPS_LOGS>
-3.82

>  <JCHEM_MASS>
343.3307

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.047460286266766

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.4385608179309015

>  <JCHEM_PKA_STRONGEST_BASIC>
0.7019495973263061

>  <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

>  <JCHEM_REFRACTIVITY>
90.919

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.25e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)prop-2-enamido]propanoic acid

>  <mass>
343.33

>  <empirical_formula>
C18H17NO6

>  <atomic_composition_%w>
C (62.97%) - H (4.99%) - N (4.08%) - O (27.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
43.99

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
2.35

>  <topological_PSA>
127.09

>  <molecular_polarizability>
34.39

>  <molecular_polarizability_avg>
34.86

>  <rotatable_bonds>
6

>  <SMILES_format>
OC(=O)C(CC1=CC=C(O)C(O)=C1)NC(=O)C=CC1=CC=C(O)C=C1

>  <logD>
0.00	1.57
1.00	2.17
2.00	2.31
3.00	2.21
4.00	1.68
5.00	0.78
6.00	-0.17
7.00	-0.90
8.00	-1.18
9.00	-1.50
10.00	-2.63
11.00	-4.29
12.00	-5.40
13.00	-6.02
14.00	-6.84

>  <Balaba_index>
1.59

>  <Harary_index>
85.77

>  <hyper_Wiener_index>
7665

>  <Platt_index>
70

>  <Randic_index>
11.85

>  <Szeged_index>
2278

>  <Wiener_index>
1742

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
447.77

>  <Accessible_Surface_Area>
539.36

>  <ASA_positive>
348.54

>  <ASA_negative>
190.81

>  <ASA_hydrophobic>
327.52

>  <ASA_polar>
211.83

>  <charge_distribution>
0.00	0.83
1.00	0.33
2.00	0.01
3.00	-0.26
4.00	-0.78
5.00	-0.97
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.65
10.00	-2.59
11.00	-2.98
12.00	-3.25
13.00	-3.78
14.00	-3.99

>  <isoelectric_point>
2.06

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	11.17
1.00	11.67
2.00	11.99
3.00	12.26
4.00	12.78
5.00	12.97
6.00	13.00
7.00	13.01
8.00	13.09
9.00	13.62
10.00	14.63
11.00	14.97
12.00	15.15
13.00	15.65
14.00	15.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.83
1.00	5.33
2.00	5.01
3.00	4.74
4.00	4.22
5.00	4.03
6.00	4.00
7.00	3.99
8.00	3.91
9.00	3.38
10.00	2.37
11.00	2.03
12.00	1.85
13.00	1.35
14.00	1.04

>  <refractivity>
90.92

>  <resonant_structures>
21

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;0;0;0;0;1;1;0;0;0;0;0;1;1;1;0;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
103.72

>  <maximal_proj_radius>
9.65

>  <minimal_proj_area>
45.05

>  <minimal_proj_radius>
4.35

$$$$
6438553
  Mrv0541 05091613242D          

 44 47  0  0  1  0            999 V2000
    4.9509    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8550    3.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300    5.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -5.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    2.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655    0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.7775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    1.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    2.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7925    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.9525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.5400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0300    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925    4.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175    4.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 21  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  1  0  0  0
 19  5  1  6  0  0  0
  5 31  1  0  0  0  0
 18  6  1  1  0  0  0
 22  7  1  1  0  0  0
 24  8  1  1  0  0  0
 25  9  1  6  0  0  0
 10 27  1  0  0  0  0
 10 36  1  0  0  0  0
 11 32  1  0  0  0  0
 12 34  1  0  0  0  0
 13 36  2  0  0  0  0
 14 42  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 20 27  1  6  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  1  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 35  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000556

>  <SMILES>
CCO[C@@H]1O[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-3-40-28-29(39.15-6-8-17(31)19(33)11-15)26(44-27-25(38)24(37)22(35)13(2)42-27)23(36)20(43-28)12-41-21(34)9-5-14-4-7-16(30)18(32)10-14/h4-11.13.20.22-28.30-33.35-39H.3.12H2.1-2H3/b9-5+/t13-.20+.22-.23+.24+.25+.26-.27-.28+.29+/m0/s1

>  <INCHI_KEY>
InChIKey=BYCHRKNAQYPJPR-DAZOONRXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.49490641554681

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
624.205420482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H36O15

>  <JCHEM_IUPAC>
[(2R.3R.4S.5R.6R)-5-(3.4-dihydroxyphenyl)-6-ethoxy-3.5-dihydroxy-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
1.21

>  <JCHEM_LOGP>
0.8113408236666667

>  <ALOGPS_LOGS>
-2.64

>  <JCHEM_MASS>
624.5871

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.495622570297728

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.896130778605102

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.665385928228008

>  <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

>  <JCHEM_REFRACTIVITY>
148.28629999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2R.3R.4S.5R.6R)-5-(3.4-dihydroxyphenyl)-6-ethoxy-3.5-dihydroxy-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <IUPAC_name>
[(2R.3R.4S.5R.6R)-5-(3.4-dihydroxyphenyl)-6-ethoxy-3.5-dihydroxy-4-{[(2S.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(3.4-dihydroxyphenyl)prop-2-enoate

>  <mass>
624.59

>  <empirical_formula>
C29H36O15

>  <atomic_composition_%w>
C (55.77%) - H (5.81%) - O (38.42%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
285.00

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
0.81

>  <topological_PSA>
245.29

>  <molecular_polarizability>
58.98

>  <molecular_polarizability_avg>
60.48

>  <rotatable_bonds>
10

>  <SMILES_format>
CCO[C@@H]1O[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	0.81
1.00	0.81
2.00	0.81
3.00	0.81
4.00	0.81
5.00	0.81
6.00	0.81
7.00	0.81
8.00	0.76
9.00	0.39
10.00	-0.90
11.00	-2.66
12.00	-4.36
13.00	-7.06
14.00	-11.45

>  <Balaba_index>
1.44

>  <Harary_index>
209.08

>  <hyper_Wiener_index>
37389

>  <Platt_index>
138

>  <Randic_index>
20.77

>  <Szeged_index>
10132

>  <Wiener_index>
6998

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
826.48

>  <Accessible_Surface_Area>
750.69

>  <ASA_positive>
533.15

>  <ASA_negative>
217.54

>  <ASA_hydrophobic>
461.06

>  <ASA_polar>
289.63

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.17
9.00	-0.95
10.00	-1.86
11.00	-2.53
12.00	-4.27
13.00	-6.46
14.00	-7.86

>  <isoelectric_point>
2.89

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.00
6.00	28.00
7.00	28.01
8.00	28.12
9.00	28.78
10.00	29.77
11.00	30.30
12.00	31.52
13.00	33.69
14.00	35.32

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	8.99
8.00	8.88
9.00	8.22
10.00	7.23
11.00	6.70
12.00	5.48
13.00	3.31
14.00	1.68

>  <refractivity>
148.29

>  <resonant_structures>
11

>  <number_of_bonds>
83

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
35

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
24

>  <number_of_atoms>
80

>  <aliphatic_atoms>
32

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
24

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;0;1;1;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
133.36

>  <maximal_proj_radius>
10.22

>  <minimal_proj_area>
83.36

>  <minimal_proj_radius>
6.08

$$$$
89287
  Mrv0541 05091613252D          

 22 22  0  0  0  0            999 V2000
    3.1895   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.2217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  3  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  CHG  1   6   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000557

>  <SMILES>
COC1=CC(C=CC(=O)OCC[N+](C)(C)C)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H23NO5/c1-17(2.3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7.10-11H.8-9H2.1-5H3/p+1

>  <INCHI_KEY>
InChIKey=HUJXHFRXWWGYQH-UHFFFAOYSA-O

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.63724210494995

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
310.165447883

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C16H24NO5

>  <JCHEM_IUPAC>
(2-{[3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium

>  <ALOGPS_LOGP>
-0.93

>  <JCHEM_LOGP>
-2.247286297805079

>  <ALOGPS_LOGS>
-4.39

>  <JCHEM_MASS>
310.3655

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.288740484436033

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.602090062685847

>  <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

>  <JCHEM_REFRACTIVITY>
96.66899999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.41e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium

>  <IUPAC_name>
(2-{[3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium

>  <mass>
310.37

>  <empirical_formula>
C16H24NO5

>  <atomic_composition_%w>
C (61.92%) - H (7.79%) - N (4.51%) - O (25.78%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
119.59

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
-2.25

>  <topological_PSA>
64.99

>  <molecular_polarizability>
32.78

>  <molecular_polarizability_avg>
33.64

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC(C=CC(=O)OCC[N+](C)(C)C)=CC(OC)=C1O

>  <logD>
0.00	-2.25
1.00	-2.25
2.00	-2.25
3.00	-2.25
4.00	-2.25
5.00	-2.24
6.00	-2.22
7.00	-2.01
8.00	-1.34
9.00	-0.55
10.00	-0.16
11.00	-0.09
12.00	-0.09
13.00	-0.09
14.00	-0.09

>  <Balaba_index>
2.31

>  <Harary_index>
70.29

>  <hyper_Wiener_index>
5168

>  <Platt_index>
60

>  <Randic_index>
10.26

>  <Szeged_index>
1551

>  <Wiener_index>
1247

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
504.88

>  <Accessible_Surface_Area>
614.18

>  <ASA_positive>
473.08

>  <ASA_negative>
141.11

>  <ASA_hydrophobic>
508.88

>  <ASA_polar>
105.30

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.99
8.00	0.95
9.00	0.66
10.00	0.16
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.05
9.00	8.34
10.00	8.84
11.00	8.98
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.99
8.00	0.95
9.00	0.66
10.00	0.16
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
96.67

>  <resonant_structures>
11

>  <number_of_bonds>
46

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
46

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
95.50

>  <maximal_proj_radius>
7.73

>  <minimal_proj_area>
52.28

>  <minimal_proj_radius>
5.02

$$$$
PE000558
  Mrv0541 05091613262D          

 26 27  0  0  0  0            999 V2000
   -4.3607    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000558

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC(OC)=C(O)C=C2C(O)O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H19NO7/c1-25-15-7-10(3-5-13(15)20)4-6-17(22)19-12-9-16(26-2)14(21)8-11(12)18(23)24/h3-9.18.20-21.23-24H.1-2H3.(H.19.22)/b6-4+

>  <INCHI_KEY>
InChIKey=PESXZYVWZYEQPY-GQCTYLIASA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.75627837638764

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
361.116151967

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H19NO7

>  <JCHEM_IUPAC>
(2E)-N-[2-(dihydroxymethyl)-4-hydroxy-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

>  <ALOGPS_LOGP>
1.25

>  <JCHEM_LOGP>
1.5163412739999993

>  <ALOGPS_LOGS>
-3.44

>  <JCHEM_MASS>
361.346

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.083458241453876

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.461173489802704

>  <JCHEM_PKA_STRONGEST_BASIC>
-1.6949051077871

>  <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

>  <JCHEM_REFRACTIVITY>
96.0712

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.33e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[2-(dihydroxymethyl)-4-hydroxy-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

>  <IUPAC_name>
(2E)-N-[2-(dihydroxymethyl)-4-hydroxy-5-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

>  <mass>
361.35

>  <empirical_formula>
C18H19NO7

>  <atomic_composition_%w>
C (59.83%) - H (5.3%) - N (3.88%) - O (30.99%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
40.60

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
1.52

>  <topological_PSA>
128.48

>  <molecular_polarizability>
35.86

>  <molecular_polarizability_avg>
36.76

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)NC2=CC(OC)=C(O)C=C2C(O)O)=C1

>  <logD>
0.00	1.51
1.00	1.52
2.00	1.52
3.00	1.52
4.00	1.52
5.00	1.52
6.00	1.52
7.00	1.51
8.00	1.50
9.00	1.38
10.00	0.66
11.00	-0.98
12.00	-2.81
13.00	-4.22
14.00	-5.62

>  <Balaba_index>
1.82

>  <Harary_index>
92.81

>  <hyper_Wiener_index>
7986

>  <Platt_index>
74

>  <Randic_index>
12.35

>  <Szeged_index>
2557

>  <Wiener_index>
1856

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
485.03

>  <Accessible_Surface_Area>
599.14

>  <ASA_positive>
447.06

>  <ASA_negative>
152.08

>  <ASA_hydrophobic>
407.47

>  <ASA_polar>
191.66

>  <charge_distribution>
0.00	0.02
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.05
9.00	-0.38
10.00	-1.37
11.00	-2.10
12.00	-2.74
13.00	-3.27
14.00	-3.83

>  <isoelectric_point>
3.82

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	13.98
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.03
9.00	14.29
10.00	15.27
11.00	16.08
12.00	16.71
13.00	17.15
14.00	17.73

>  <H_bonds_donor_avg_multiplicity>
0.00	5.02
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.97
9.00	4.71
10.00	3.73
11.00	2.92
12.00	2.29
13.00	1.85
14.00	1.30

>  <refractivity>
96.07

>  <resonant_structures>
22

>  <number_of_bonds>
46

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
102.42

>  <maximal_proj_radius>
8.47

>  <minimal_proj_area>
55.25

>  <minimal_proj_radius>
5.48

$$$$
PE000559
  Mrv0541 05091613272D          

 23 24  0  0  0  0            999 V2000
   -0.3830    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7603    1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3327    0.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    1.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472   -0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000559

>  <SMILES>
OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H13NO6/c18-10-3-4-11(16(22)23)12(8-10)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8.18-20H.(H.17.21)(H.22.23)/b6-2+

>  <INCHI_KEY>
InChIKey=OSILFOKGSJBVLY-QHHAFSJGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.011557010651234

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
315.074287153

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H13NO6

>  <JCHEM_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
2.967275100666667

>  <ALOGPS_LOGS>
-3.56

>  <JCHEM_MASS>
315.2775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.020230091318764

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.867608748009035

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.0685230336253135

>  <JCHEM_POLAR_SURFACE_AREA>
127.09000000000002

>  <JCHEM_REFRACTIVITY>
84.53610000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.67e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid

>  <IUPAC_name>
2-[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enamido]-4-hydroxybenzoic acid

>  <mass>
315.28

>  <empirical_formula>
C16H13NO6

>  <atomic_composition_%w>
C (60.95%) - H (4.16%) - N (4.44%) - O (30.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
41.29

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
2.97

>  <topological_PSA>
127.09

>  <molecular_polarizability>
30.69

>  <molecular_polarizability_avg>
31.01

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1=CC=C(O)C=C1NC(=O)\C=C\C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.96
1.00	2.97
2.00	2.96
3.00	2.91
4.00	2.60
5.00	1.81
6.00	0.85
7.00	-0.02
8.00	-0.51
9.00	-0.88
10.00	-2.04
11.00	-3.68
12.00	-4.75
13.00	-5.40
14.00	-6.32

>  <Balaba_index>
1.75

>  <Harary_index>
77.37

>  <hyper_Wiener_index>
5405

>  <Platt_index>
66

>  <Randic_index>
10.86

>  <Szeged_index>
1850

>  <Wiener_index>
1340

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
388.47

>  <Accessible_Surface_Area>
493.27

>  <ASA_positive>
307.34

>  <ASA_negative>
185.93

>  <ASA_hydrophobic>
269.44

>  <ASA_polar>
223.83

>  <charge_distribution>
0.00	0.01
1.00	-0.00
2.00	-0.01
3.00	-0.12
4.00	-0.58
5.00	-0.93
6.00	-0.99
7.00	-1.01
8.00	-1.11
9.00	-1.67
10.00	-2.60
11.00	-2.99
12.00	-3.31
13.00	-3.84
14.00	-4.20

>  <isoelectric_point>
0.91

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	11.99
1.00	12.00
2.00	12.01
3.00	12.12
4.00	12.58
5.00	12.93
6.00	12.99
7.00	13.01
8.00	13.09
9.00	13.64
10.00	14.64
11.00	14.98
12.00	15.19
13.00	15.76
14.00	16.39

>  <H_bonds_donor_avg_multiplicity>
0.00	5.01
1.00	5.00
2.00	4.99
3.00	4.88
4.00	4.42
5.00	4.07
6.00	4.01
7.00	3.99
8.00	3.91
9.00	3.36
10.00	2.36
11.00	2.02
12.00	1.81
13.00	1.27
14.00	0.82

>  <refractivity>
84.54

>  <resonant_structures>
56

>  <number_of_bonds>
37

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
36

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.45

>  <maximal_proj_radius>
8.14

>  <minimal_proj_area>
42.66

>  <minimal_proj_radius>
5.24

$$$$
PE000560
  Mrv0541 05091613282D          

 42 46  0  0  0  0            999 V2000
   -2.2833   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    0.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990   -2.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576   -0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460    1.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000560

>  <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28.5)33(30)19-21-38(31.32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12.16-17.22.24-26.29-33.39H.8-9.13-15.18-21.23H2.1-7H3/b17-11-

>  <INCHI_KEY>
InChIKey=SWIWTAJTJOYCTB-BOPFTXTBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.70169255170951

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
576.41786028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H56O4

>  <JCHEM_IUPAC>
14-(5.6-dimethylheptan-2-yl)-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
7.93

>  <JCHEM_LOGP>
9.97256225766667

>  <ALOGPS_LOGS>
-7.89

>  <JCHEM_MASS>
576.8488

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867762478436973

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888809985284878

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
173.17689999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
7.41e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
14-(5.6-dimethylheptan-2-yl)-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
14-(5.6-dimethylheptan-2-yl)-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadec-7-en-5-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
576.85

>  <empirical_formula>
C38H56O4

>  <atomic_composition_%w>
C (79.12%) - H (9.78%) - O (11.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
183.98

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
9.97

>  <topological_PSA>
55.76

>  <molecular_polarizability>
68.01

>  <molecular_polarizability_avg>
68.75

>  <rotatable_bonds>
10

>  <SMILES_format>
COC1=C(O)C=CC(\C=C/C(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(C)C(C)C)=C1

>  <logD>
0.00	9.97
1.00	9.97
2.00	9.97
3.00	9.97
4.00	9.97
5.00	9.97
6.00	9.97
7.00	9.97
8.00	9.97
9.00	9.92
10.00	9.60
11.00	8.85
12.00	8.12
13.00	7.84
14.00	7.80

>  <Balaba_index>
1.02

>  <Harary_index>
189.77

>  <hyper_Wiener_index>
46108

>  <Platt_index>
138

>  <Randic_index>
19.96

>  <Szeged_index>
11894

>  <Wiener_index>
7184

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
983.74

>  <Accessible_Surface_Area>
825.70

>  <ASA_positive>
662.23

>  <ASA_negative>
163.47

>  <ASA_hydrophobic>
751.26

>  <ASA_polar>
74.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
173.18

>  <resonant_structures>
11

>  <number_of_bonds>
102

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
98

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;2;2;1;2;2;1;1;1;1;2;2;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
149.38

>  <maximal_proj_radius>
9.51

>  <minimal_proj_area>
84.06

>  <minimal_proj_radius>
6.39

$$$$
PE000561
  Mrv0541 05091613292D          

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    8.4305   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0015   -2.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5726   -2.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1436   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4292   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7147   -7.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -7.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 44  1  6  0  0  0
  6 45  1  6  0  0  0
 28 46  1  6  0  0  0
 34 47  1  1  0  0  0
 38 48  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000561

>  <SMILES>
CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29.5)34(31)20-22-39(32.33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11.17-18.23.25-26.28-34.40H.8-9.12-16.19-22.24H2.1-7H3/b18-11+/t26-.28-.29+.30+.31?.32-.33?.34?.38+.39-/m1/s1

>  <INCHI_KEY>
InChIKey=RAKOKKNCCBUUMP-OCZIXQBLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.91889161521239

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
592.449160408

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C39H60O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
8.26

>  <JCHEM_LOGP>
10.822710404000002

>  <ALOGPS_LOGS>
-8.13

>  <JCHEM_MASS>
592.8913

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
176.92790000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
4.39e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
592.89

>  <empirical_formula>
C39H60O4

>  <atomic_composition_%w>
C (79.01%) - H (10.2%) - O (10.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.80

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.82

>  <topological_PSA>
55.76

>  <molecular_polarizability>
70.09

>  <molecular_polarizability_avg>
73.84

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <logD>
0.00	10.82
1.00	10.82
2.00	10.82
3.00	10.82
4.00	10.82
5.00	10.82
6.00	10.82
7.00	10.82
8.00	10.82
9.00	10.77
10.00	10.45
11.00	9.70
12.00	8.97
13.00	8.69
14.00	8.65

>  <Balaba_index>
1.00

>  <Harary_index>
195.81

>  <hyper_Wiener_index>
50127

>  <Platt_index>
170

>  <Randic_index>
22.22

>  <Szeged_index>
12626

>  <Wiener_index>
7678

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
1039.05

>  <Accessible_Surface_Area>
891.97

>  <ASA_positive>
708.08

>  <ASA_negative>
183.89

>  <ASA_hydrophobic>
803.66

>  <ASA_polar>
88.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
176.93

>  <resonant_structures>
11

>  <number_of_bonds>
107

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
103

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
2;1;1;2;1;1;1;1;2;0;2;1;1;0;0;0;0;0;1;1;1;0;0;1;0;1;1;1;2;2;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
171.48

>  <maximal_proj_radius>
14.08

>  <minimal_proj_area>
69.20

>  <minimal_proj_radius>
5.55

$$$$
PE000562
  Mrv0541 05091613302D          

 42 44  0  0  0  0            999 V2000
   -1.8857   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7732    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5982    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
 10  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 22 19  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  0  0  0  0
  6 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000562

>  <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c1-39-22-12-16(5-8-26(31)32)4-7-21(22)42-25(30(37)38)15-18-11-20(29(36)24(14-18)41-3)19-10-17(6-9-27(33)34)13-23(40-2)28(19)35/h4-15.35-36H.1-3H3.(H.31.32)(H.33.34)(H.37.38)/b8-5+.9-6+.25-15-

>  <INCHI_KEY>
InChIKey=PIXLMMCJKULCET-VVYRROKUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.25348279677904

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
578.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H26O12

>  <JCHEM_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

>  <ALOGPS_LOGP>
3.93

>  <JCHEM_LOGP>
4.314042893

>  <ALOGPS_LOGS>
-5.30

>  <JCHEM_MASS>
578.5202

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
3.440627637367424

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.772609035480189

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.4224948706302

>  <JCHEM_POLAR_SURFACE_AREA>
189.28

>  <JCHEM_REFRACTIVITY>
151.7786

>  <JCHEM_ROTATABLE_BOND_COUNT>
12

>  <ALOGPS_SOLUBILITY>
2.91e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

>  <IUPAC_name>
(2Z)-3-(3-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-4-hydroxy-5-methoxyphenyl)-2-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}prop-2-enoic acid

>  <mass>
578.52

>  <empirical_formula>
C30H26O12

>  <atomic_composition_%w>
C (62.28%) - H (4.53%) - O (33.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
119.40

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
5

>  <logP>
4.31

>  <topological_PSA>
189.28

>  <molecular_polarizability>
57.98

>  <molecular_polarizability_avg>
58.25

>  <rotatable_bonds>
12

>  <SMILES_format>
COC1=CC(\C=C\C(O)=O)=CC=C1O\C(=C/C1=CC(OC)=C(O)C(=C1)C1=CC(\C=C\C(O)=O)=CC(OC)=C1O)C(O)=O

>  <logD>
0.00	4.31
1.00	4.31
2.00	4.24
3.00	3.79
4.00	2.16
5.00	-0.51
6.00	-3.30
7.00	-5.38
8.00	-6.17
9.00	-6.53
10.00	-7.48
11.00	-9.00
12.00	-10.08
13.00	-10.40
14.00	-10.44

>  <Balaba_index>
1.69

>  <Harary_index>
189.17

>  <hyper_Wiener_index>
35861

>  <Platt_index>
122

>  <Randic_index>
19.96

>  <Szeged_index>
9266

>  <Wiener_index>
6506

>  <Wiener_polarity>
68

>  <vdwaals_surface_area>
738.00

>  <Accessible_Surface_Area>
837.99

>  <ASA_positive>
558.51

>  <ASA_negative>
279.47

>  <ASA_hydrophobic>
498.16

>  <ASA_polar>
339.83

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.20
3.00	-1.04
4.00	-2.30
5.00	-2.89
6.00	-2.99
7.00	-3.01
8.00	-3.08
9.00	-3.54
10.00	-4.40
11.00	-4.90
12.00	-4.99
13.00	-5.00
14.00	-5.00

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.02
2.00	24.15
3.00	24.92
4.00	26.31
5.00	26.91
6.00	26.99
7.00	27.01
8.00	27.08
9.00	27.51
10.00	28.43
11.00	28.91
12.00	28.99
13.00	29.00
14.00	29.00

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.98
2.00	4.85
3.00	4.08
4.00	2.69
5.00	2.09
6.00	2.01
7.00	1.99
8.00	1.92
9.00	1.49
10.00	0.57
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
151.78

>  <resonant_structures>
200

>  <number_of_bonds>
70

>  <number_of_double_bonds>
3

>  <aliphatic_bonds>
26

>  <aromatic_bonds>
18

>  <chain_bonds>
26

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
68

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
24

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
145.97

>  <maximal_proj_radius>
9.66

>  <minimal_proj_area>
85.03

>  <minimal_proj_radius>
6.75

$$$$
PE000563
  Mrv0541 05091613312D          

 46 50  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    1.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    2.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 40  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
 17 20  1  1  0  0  0
 13 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
 13 45  1  6  0  0  0
 21 46  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000563

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@]2([H])CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@]5([H])[C@@](C)([H])CCC(C)C(C)C)C4CC[C@@]3([H])C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28.5)33(30)19-21-38(31.32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11.16-17.22.24-26.28-33.39H.8-9.12-15.18-21.23H2.1-7H3/b17-11+/t25?.26-.28+.29+.30?.31-.32?.33?.37+.38-/m1/s1

>  <INCHI_KEY>
InChIKey=NLHPCZDTMWKEFC-CQDFPANQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.79686045902771

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
578.433510344

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H58O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
7.77

>  <JCHEM_LOGP>
10.378141739

>  <ALOGPS_LOGS>
-8.05

>  <JCHEM_MASS>
578.8647

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
172.3269

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
5.10e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
578.86

>  <empirical_formula>
C38H58O4

>  <atomic_composition_%w>
C (78.85%) - H (10.1%) - O (11.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
149.01

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.38

>  <topological_PSA>
55.76

>  <molecular_polarizability>
68.24

>  <molecular_polarizability_avg>
72.70

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@](C)(CCC(C)C(C)C)[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	10.38
1.00	10.38
2.00	10.38
3.00	10.38
4.00	10.38
5.00	10.38
6.00	10.38
7.00	10.38
8.00	10.37
9.00	10.32
10.00	10.01
11.00	9.25
12.00	8.52
13.00	8.25
14.00	8.20

>  <Balaba_index>
1.02

>  <Harary_index>
189.77

>  <hyper_Wiener_index>
46108

>  <Platt_index>
162

>  <Randic_index>
21.34

>  <Szeged_index>
11894

>  <Wiener_index>
7184

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
1008.13

>  <Accessible_Surface_Area>
889.15

>  <ASA_positive>
705.08

>  <ASA_negative>
184.07

>  <ASA_hydrophobic>
807.36

>  <ASA_polar>
81.79

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
172.33

>  <resonant_structures>
11

>  <number_of_bonds>
104

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
100

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;1;2;1;1;1;1;1;2;2;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
182.35

>  <maximal_proj_radius>
14.65

>  <minimal_proj_area>
68.58

>  <minimal_proj_radius>
5.53

$$$$
PE000564
  Mrv0541 05091613322D          

 45 49  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818   -1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    1.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346    2.0385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
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 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 39  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 31 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 43  1  6  0  0  0
 13 44  1  6  0  0  0
 20 45  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000564

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@]2([H])CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@]5([H])[C@@](C)([H])CCC(C)C(C)C)C4CC=C3C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28.5)33(30)19-21-38(31.32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-12.16-17.22.24-26.29-33.39H.8-9.13-15.18-21.23H2.1-7H3/b17-11+/t25?.26-.29+.30?.31-.32?.33?.37+.38-/m1/s1

>  <INCHI_KEY>
InChIKey=SWIWTAJTJOYCTB-DYYHZVGDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.26953992662376

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
576.41786028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H56O4

>  <JCHEM_IUPAC>
(2R.5S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
7.93

>  <JCHEM_LOGP>
9.97256225766667

>  <ALOGPS_LOGS>
-7.89

>  <JCHEM_MASS>
576.8488

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867762478436973

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888809985284878

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
173.1769

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
7.41e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.5S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2R.5S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
576.85

>  <empirical_formula>
C38H56O4

>  <atomic_composition_%w>
C (79.12%) - H (9.78%) - O (11.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
155.60

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
9.97

>  <topological_PSA>
55.76

>  <molecular_polarizability>
68.01

>  <molecular_polarizability_avg>
72.19

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@](C)(CCC(C)C(C)C)[C@@]1([H])CCC2C3CC=C4C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	9.97
1.00	9.97
2.00	9.97
3.00	9.97
4.00	9.97
5.00	9.97
6.00	9.97
7.00	9.97
8.00	9.97
9.00	9.92
10.00	9.60
11.00	8.85
12.00	8.12
13.00	7.84
14.00	7.80

>  <Balaba_index>
1.02

>  <Harary_index>
189.77

>  <hyper_Wiener_index>
46108

>  <Platt_index>
156

>  <Randic_index>
20.98

>  <Szeged_index>
11894

>  <Wiener_index>
7184

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
982.59

>  <Accessible_Surface_Area>
886.69

>  <ASA_positive>
701.65

>  <ASA_negative>
185.04

>  <ASA_hydrophobic>
804.55

>  <ASA_polar>
82.14

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
173.18

>  <resonant_structures>
11

>  <number_of_bonds>
102

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
98

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;1;2;1;1;1;1;1;2;2;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
181.75

>  <maximal_proj_radius>
14.72

>  <minimal_proj_area>
60.52

>  <minimal_proj_radius>
5.60

$$$$
PE000565
  Mrv0541 05091613342D          

 46 50  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -1.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4275    1.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 40  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
 17 20  1  1  0  0  0
 13 21  1  1  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  4  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
 13 45  1  6  0  0  0
 21 46  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000565

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@]2([H])CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@]5([H])[C@@](C)([H])CCC(C)C(C)C)C4=CC[C@@]3([H])C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28.5)33(30)19-21-38(31.32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11.13.16-17.22.24-26.28-29.31-33.39H.8-9.12.14-15.18-21.23H2.1-7H3/b17-11+/t25?.26-.28+.29+.31-.32?.33?.37+.38-/m1/s1

>  <INCHI_KEY>
InChIKey=OZCGBWSNAGOZDD-HATWAXMMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.711347968294

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
576.41786028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H56O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
8.86

>  <JCHEM_LOGP>
9.97256225766667

>  <ALOGPS_LOGS>
-7.84

>  <JCHEM_MASS>
576.8488

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776438324966

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802916070585

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
173.1769

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
8.40e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-14-[(2R)-5.6-dimethylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
576.85

>  <empirical_formula>
C38H56O4

>  <atomic_composition_%w>
C (79.12%) - H (9.78%) - O (11.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
162.04

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
9.97

>  <topological_PSA>
55.76

>  <molecular_polarizability>
68.01

>  <molecular_polarizability_avg>
71.80

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@](C)(CCC(C)C(C)C)[C@@]1([H])CCC2C3=CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	9.97
1.00	9.97
2.00	9.97
3.00	9.97
4.00	9.97
5.00	9.97
6.00	9.97
7.00	9.97
8.00	9.97
9.00	9.92
10.00	9.60
11.00	8.85
12.00	8.12
13.00	7.84
14.00	7.80

>  <Balaba_index>
1.02

>  <Harary_index>
189.77

>  <hyper_Wiener_index>
46108

>  <Platt_index>
162

>  <Randic_index>
21.34

>  <Szeged_index>
11894

>  <Wiener_index>
7184

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
977.65

>  <Accessible_Surface_Area>
881.22

>  <ASA_positive>
704.66

>  <ASA_negative>
176.56

>  <ASA_hydrophobic>
808.06

>  <ASA_polar>
73.16

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
173.18

>  <resonant_structures>
11

>  <number_of_bonds>
102

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
98

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;1;2;1;1;1;1;1;2;2;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
165.04

>  <maximal_proj_radius>
14.46

>  <minimal_proj_area>
65.11

>  <minimal_proj_radius>
5.05

$$$$
PE000566
  Mrv0541 05091613352D          

 48 52  0  0  0  0            999 V2000
    8.4305   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -2.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2871   -2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -2.5671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5726   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015   -1.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0015   -0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -2.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -6.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -7.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -7.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -6.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -5.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594   -0.0921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449   -0.5046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5738   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594    0.7329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1449    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2883    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028    1.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7173    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0028    1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3825   -1.9693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -2.5269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2542   -0.9198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291   -0.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8252    1.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  1  0  0  0
 28 34  1  6  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  0  0  0  0
  4 44  1  6  0  0  0
  6 45  1  6  0  0  0
 28 46  1  6  0  0  0
 34 47  1  1  0  0  0
 38 48  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000566

>  <SMILES>
CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29.5)34(31)20-22-39(32.33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11.17-18.23.25-26.28-34.40H.8-9.12-16.19-22.24H2.1-7H3/b18-11+/t26-.28-.29+.30+.31?.32-.33?.34?.38+.39-/m1/s1

>  <INCHI_KEY>
InChIKey=RAKOKKNCCBUUMP-OCZIXQBLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.91889161521239

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
592.449160408

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C39H60O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
8.26

>  <JCHEM_LOGP>
10.822710404000002

>  <ALOGPS_LOGS>
-8.13

>  <JCHEM_MASS>
592.8913

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
176.92790000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
4.39e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
592.89

>  <empirical_formula>
C39H60O4

>  <atomic_composition_%w>
C (79.01%) - H (10.2%) - O (10.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.80

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.82

>  <topological_PSA>
55.76

>  <molecular_polarizability>
70.09

>  <molecular_polarizability_avg>
73.84

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <logD>
0.00	10.82
1.00	10.82
2.00	10.82
3.00	10.82
4.00	10.82
5.00	10.82
6.00	10.82
7.00	10.82
8.00	10.82
9.00	10.77
10.00	10.45
11.00	9.70
12.00	8.97
13.00	8.69
14.00	8.65

>  <Balaba_index>
1.00

>  <Harary_index>
195.81

>  <hyper_Wiener_index>
50127

>  <Platt_index>
170

>  <Randic_index>
22.22

>  <Szeged_index>
12626

>  <Wiener_index>
7678

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
1039.05

>  <Accessible_Surface_Area>
891.97

>  <ASA_positive>
708.08

>  <ASA_negative>
183.89

>  <ASA_hydrophobic>
803.66

>  <ASA_polar>
88.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
176.93

>  <resonant_structures>
11

>  <number_of_bonds>
107

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
103

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
2;1;1;2;1;1;1;1;2;0;2;1;1;0;0;0;0;0;1;1;1;0;0;1;0;1;1;1;2;2;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
171.48

>  <maximal_proj_radius>
14.08

>  <minimal_proj_area>
69.20

>  <minimal_proj_radius>
5.55

$$$$
PE000567
  Mrv0541 05091613362D          

 50 54  0  0  0  0            999 V2000
   -3.2373    0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6656   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235   -2.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8086   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235   -0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2382   -0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8084    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    1.6717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3795    2.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3795    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    1.6717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3350    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    3.3217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0495    2.9092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0495    2.0842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4784    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    2.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    4.1467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4784    4.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    4.5591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6218    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    4.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073    5.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218    5.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    2.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    1.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    1.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    2.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    3.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    4.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    5.2191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 29  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 28 29  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 32 39  1  6  0  0  0
 35 40  1  1  0  0  0
 40 41  1  0  0  0  0
 17  1  1  1  0  0  0
 20 42  1  1  0  0  0
 28 43  1  1  0  0  0
 21 44  1  6  0  0  0
 29 45  1  6  0  0  0
 24 46  1  1  0  0  0
 27 47  1  6  0  0  0
 17 48  1  6  0  0  0
 32 49  1  1  0  0  0
 35 50  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000567

>  <SMILES>
CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29.5)34(31)20-22-39(32.33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11.13.17-18.23.25-26.28.30-34.40H.8-9.12.14-16.19-22.24H2.1-7H3/b18-11+/t26-.28-.30+.31+.32-.33+.34+.38+.39-/m1/s1

>  <INCHI_KEY>
InChIKey=ROUSJNZGMHNWOS-OJJOFZOASA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.28062040511925

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
590.433510344

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C39H58O4

>  <JCHEM_IUPAC>
(1S.2R.5S.10S.11S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
8.42

>  <JCHEM_LOGP>
10.41713092266667

>  <ALOGPS_LOGS>
-7.91

>  <JCHEM_MASS>
590.8754

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867762478436973

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888809985284878

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
177.77790000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
7.34e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.2R.5S.10S.11S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(1S.2R.5S.10S.11S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadec-7-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
590.88

>  <empirical_formula>
C39H58O4

>  <atomic_composition_%w>
C (79.28%) - H (9.89%) - O (10.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
178.02

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.42

>  <topological_PSA>
55.76

>  <molecular_polarizability>
69.85

>  <molecular_polarizability_avg>
73.25

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@](C)(CC[C@@]([H])(CC)C(C)C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)\C=C\C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	10.42
1.00	10.42
2.00	10.42
3.00	10.42
4.00	10.42
5.00	10.42
6.00	10.42
7.00	10.42
8.00	10.41
9.00	10.36
10.00	10.05
11.00	9.29
12.00	8.56
13.00	8.28
14.00	8.24

>  <Balaba_index>
1.00

>  <Harary_index>
195.81

>  <hyper_Wiener_index>
50127

>  <Platt_index>
182

>  <Randic_index>
22.96

>  <Szeged_index>
12626

>  <Wiener_index>
7678

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
1014.13

>  <Accessible_Surface_Area>
893.62

>  <ASA_positive>
709.66

>  <ASA_negative>
183.95

>  <ASA_hydrophobic>
809.06

>  <ASA_polar>
84.56

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
177.78

>  <resonant_structures>
11

>  <number_of_bonds>
105

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
101

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;0;0;1;1;0;0;1;1;1;1;2;2;2;1;1;2;1;1;1;2;2;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
171.47

>  <maximal_proj_radius>
13.41

>  <minimal_proj_area>
75.03

>  <minimal_proj_radius>
6.00

$$$$
PE000568
  Mrv0541 05091613382D          

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    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8928    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 40  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
 17 20  1  1  0  0  0
 13 21  1  6  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  1  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 44  1  0  0  0  0
  3 45  1  6  0  0  0
 13 46  1  6  0  0  0
 21 47  1  1  0  0  0
 25 48  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000568

>  <SMILES>
CC[C@]([H])(CC[C@](C)([H])[C@@]1([H])CCC2C3=CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29.5)34(31)20-22-39(32.33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11.14.17-18.23.25-26.28-30.32-34.40H.8-9.12-13.15-16.19-22.24H2.1-7H3/b18-11+/t26-.28-.29+.30+.32-.33?.34?.38+.39-/m1/s1

>  <INCHI_KEY>
InChIKey=BGOCOVGWMXAQCQ-ODEGBJFNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.40583203667684

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
590.433510344

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C39H58O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
9.18

>  <JCHEM_LOGP>
10.41713092266667

>  <ALOGPS_LOGS>
-7.85

>  <JCHEM_MASS>
590.8754

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776438324966

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802916070585

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
177.77790000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
8.29e-06 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-14-[(2R.5R)-5-ethyl-6-methylheptan-2-yl]-2.15-dimethyltetracyclo[8.7.0.0².?.0¹¹.¹?]heptadec-9-en-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
590.88

>  <empirical_formula>
C39H58O4

>  <atomic_composition_%w>
C (79.28%) - H (9.89%) - O (10.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
164.94

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.42

>  <topological_PSA>
55.76

>  <molecular_polarizability>
69.85

>  <molecular_polarizability_avg>
73.71

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@](CC)(CC[C@@]([H])(C)[C@@]1([H])CCC2C3=CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

>  <logD>
0.00	10.42
1.00	10.42
2.00	10.42
3.00	10.42
4.00	10.42
5.00	10.42
6.00	10.42
7.00	10.42
8.00	10.41
9.00	10.36
10.00	10.05
11.00	9.29
12.00	8.56
13.00	8.28
14.00	8.24

>  <Balaba_index>
1.00

>  <Harary_index>
195.81

>  <hyper_Wiener_index>
50127

>  <Platt_index>
170

>  <Randic_index>
22.22

>  <Szeged_index>
12626

>  <Wiener_index>
7678

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
1009.46

>  <Accessible_Surface_Area>
899.14

>  <ASA_positive>
721.05

>  <ASA_negative>
178.08

>  <ASA_hydrophobic>
824.30

>  <ASA_polar>
74.84

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
177.78

>  <resonant_structures>
11

>  <number_of_bonds>
105

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
101

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;1;2;1;1;1;1;1;2;2;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
165.52

>  <maximal_proj_radius>
14.50

>  <minimal_proj_area>
65.37

>  <minimal_proj_radius>
5.49

$$$$
PE000569
  Mrv0541 05091613392D          

 46 50  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9934   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7164   -2.9280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -3.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    2.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    2.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 40  1  1  0  0  0
  5 18  1  6  0  0  0
  6 19  1  1  0  0  0
 17 20  1  1  0  0  0
 13 21  1  1  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 32 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
 13 45  1  6  0  0  0
 21 46  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000569

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@@]2([H])CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@]5([H])[C@@](C)([H])CCC(=C)C(C)C)C4CC[C@@]3([H])C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28.5)33(30)19-21-38(31.32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11.16-17.22.24.26.28-33.39H.3.8-9.12-15.18-21.23H2.1-2.4-7H3/b17-11+/t26-.28+.29+.30?.31-.32?.33?.37+.38-/m1/s1

>  <INCHI_KEY>
InChIKey=DOIYKIUFHRPGDF-IGQWCCQJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
71.76431917250676

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
576.41786028

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H56O4

>  <JCHEM_IUPAC>
(2S.5S.7S.14R.15R)-2.15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <ALOGPS_LOGP>
7.44

>  <JCHEM_LOGP>
10.030495928

>  <ALOGPS_LOGS>
-7.26

>  <JCHEM_MASS>
576.8488

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.867764383831734

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888802912333213

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
172.1044

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
3.19e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.5S.7S.14R.15R)-2.15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2.7}.0^{11.15}]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <IUPAC_name>
(2S.5S.7S.14R.15R)-2.15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0².?.0¹¹.¹?]heptadecan-5-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

>  <mass>
576.85

>  <empirical_formula>
C38H56O4

>  <atomic_composition_%w>
C (79.12%) - H (9.78%) - O (11.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
166.15

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
10.03

>  <topological_PSA>
55.76

>  <molecular_polarizability>
68.01

>  <molecular_polarizability_avg>
71.77

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CCC2C3CC[C@@]4([H])C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	10.03
1.00	10.03
2.00	10.03
3.00	10.03
4.00	10.03
5.00	10.03
6.00	10.03
7.00	10.03
8.00	10.02
9.00	9.98
10.00	9.66
11.00	8.90
12.00	8.17
13.00	7.90
14.00	7.86

>  <Balaba_index>
1.02

>  <Harary_index>
189.77

>  <hyper_Wiener_index>
46108

>  <Platt_index>
162

>  <Randic_index>
21.34

>  <Szeged_index>
11894

>  <Wiener_index>
7184

>  <Wiener_polarity>
78

>  <vdwaals_surface_area>
981.81

>  <Accessible_Surface_Area>
860.38

>  <ASA_positive>
688.25

>  <ASA_negative>
172.13

>  <ASA_hydrophobic>
779.10

>  <ASA_polar>
81.28

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.12
10.00	6.58
11.00	6.93
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
172.10

>  <resonant_structures>
11

>  <number_of_bonds>
102

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
40

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
98

>  <aliphatic_atoms>
36

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
4

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
5

>  <C_rings>
5

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;2;2;1;1;2;1;1;1;1;1;2;2;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
179.08

>  <maximal_proj_radius>
14.32

>  <minimal_proj_area>
60.03

>  <minimal_proj_radius>
4.79

$$$$
PE000570
  Mrv0541 05091613402D          

 25 26  0  0  0  0            999 V2000
   -0.3573   -0.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -3.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1732    3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    1.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003    2.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062    3.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000570

>  <SMILES>
OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2-

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-RQOWECAXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.39080603431762

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.75

>  <JCHEM_REFRACTIVITY>
83.23469999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <IUPAC_name>
3-{[(2Z)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
88.91

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.39

>  <rotatable_bonds>
5

>  <SMILES_format>
OC1CC(O)(CC(OC(=O)\C=C/C2=CC=C(O)C(O)=C2)C1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
449.37

>  <Accessible_Surface_Area>
466.56

>  <ASA_positive>
321.05

>  <ASA_negative>
145.51

>  <ASA_hydrophobic>
236.90

>  <ASA_polar>
229.66

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
98.75

>  <maximal_proj_radius>
7.78

>  <minimal_proj_area>
43.88

>  <minimal_proj_radius>
4.67

$$$$
PE000571
  Mrv0541 05091613412D          

 25 26  0  0  0  0            999 V2000
   -0.6589   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    0.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    1.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2867   -0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -2.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -1.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000571

>  <SMILES>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2+

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.58371422275678

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.75

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

>  <IUPAC_name>
3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
94.48

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.57

>  <rotatable_bonds>
5

>  <SMILES_format>
OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
450.62

>  <Accessible_Surface_Area>
480.37

>  <ASA_positive>
323.66

>  <ASA_negative>
156.71

>  <ASA_hydrophobic>
236.41

>  <ASA_polar>
243.95

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;1;0;0;1;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
86.64

>  <maximal_proj_radius>
7.75

>  <minimal_proj_area>
50.32

>  <minimal_proj_radius>
4.91

$$$$
547
  Mrv0541 05091613422D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000572

>  <SMILES>
OC(=O)CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3.9-10H.4H2.(H.11.12)

>  <INCHI_KEY>
InChIKey=CFFZDZCDUFSOFZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.70990224647407

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
168.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O4

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)acetic acid

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
1.0038634619999998

>  <ALOGPS_LOGS>
-1.37

>  <JCHEM_MASS>
168.1467

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.293556894434504

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.6084358670447667

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.289422625216582

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
41.327400000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dopac

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)acetic acid

>  <mass>
168.15

>  <empirical_formula>
C8H8O4

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
39.94

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.00

>  <topological_PSA>
77.76

>  <molecular_polarizability>
15.81

>  <molecular_polarizability_avg>
15.71

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)CC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.91
4.00	0.46
5.00	-0.40
6.00	-1.36
7.00	-2.15
8.00	-2.49
9.00	-2.70
10.00	-3.30
11.00	-4.12
12.00	-4.67
13.00	-5.14
14.00	-5.94

>  <Balaba_index>
2.30

>  <Harary_index>
29.69

>  <hyper_Wiener_index>
510

>  <Platt_index>
32

>  <Randic_index>
5.59

>  <Szeged_index>
307

>  <Wiener_index>
205

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
227.29

>  <Accessible_Surface_Area>
322.18

>  <ASA_positive>
192.89

>  <ASA_negative>
129.29

>  <ASA_hydrophobic>
161.37

>  <ASA_polar>
160.81

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.20
4.00	-0.71
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-2.01
12.00	-2.25
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.02
3.00	8.20
4.00	8.71
5.00	8.96
6.00	9.00
7.00	9.00
8.00	9.05
9.00	9.34
10.00	9.84
11.00	10.00
12.00	10.15
13.00	10.64
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.98
3.00	2.80
4.00	2.29
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.36
14.00	0.05

>  <refractivity>
41.33

>  <resonant_structures>
3

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
52.17

>  <maximal_proj_radius>
5.20

>  <minimal_proj_area>
29.91

>  <minimal_proj_radius>
3.72

$$$$
127
  Mrv0541 05091613442D          

 11 11  0  0  0  0            999 V2000
    2.3645   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000573

>  <SMILES>
OC(=O)CC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4.9H.5H2.(H.10.11)

>  <INCHI_KEY>
InChIKey=XQXPVVBIMDBYFF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.822818696308582

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetic acid

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
1.3074287836666667

>  <ALOGPS_LOGS>
-1.33

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.508099347910598

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9984367127077793

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9585563884254755

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
39.346500000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.12e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxyphenyl)acetic acid

>  <IUPAC_name>
2-(4-hydroxyphenyl)acetic acid

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
30.98

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.31

>  <topological_PSA>
57.53

>  <molecular_polarizability>
15.15

>  <molecular_polarizability_avg>
14.82

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)CC1=CC=C(O)C=C1

>  <logD>
0.00	1.31
1.00	1.31
2.00	1.30
3.00	1.27
4.00	1.01
5.00	0.27
6.00	-0.69
7.00	-1.58
8.00	-2.11
9.00	-2.32
10.00	-2.83
11.00	-3.66
12.00	-4.27
13.00	-4.43
14.00	-4.46

>  <Balaba_index>
1.97

>  <Harary_index>
25.65

>  <hyper_Wiener_index>
408

>  <Platt_index>
28

>  <Randic_index>
5.18

>  <Szeged_index>
250

>  <Wiener_index>
166

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
216.27

>  <Accessible_Surface_Area>
316.14

>  <ASA_positive>
178.51

>  <ASA_negative>
137.63

>  <ASA_hydrophobic>
191.48

>  <ASA_polar>
124.66

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.09
4.00	-0.50
5.00	-0.91
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.24
10.00	-1.76
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.09
4.00	6.50
5.00	6.91
6.00	6.99
7.00	7.00
8.00	7.03
9.00	7.24
10.00	7.76
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.91
4.00	1.50
5.00	1.09
6.00	1.01
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
39.35

>  <resonant_structures>
3

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
49.70

>  <maximal_proj_radius>
5.14

>  <minimal_proj_area>
26.94

>  <minimal_proj_radius>
3.36

$$$$
1738
  Mrv0541 05091613452D          

 13 13  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000574

>  <SMILES>
COC1=C(O)C=CC(CC(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4.10H.5H2.1H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.69130680406016

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.1497575179999997

>  <ALOGPS_LOGS>
-1.83

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.948757939292548

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.7448569898637887

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.892538176084046

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
45.80970000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.72e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
homovanillic acid

>  <IUPAC_name>
2-(4-hydroxy-3-methoxyphenyl)acetic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
47.76

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.15

>  <topological_PSA>
66.76

>  <molecular_polarizability>
17.70

>  <molecular_polarizability_avg>
17.69

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(CC(O)=O)=C1

>  <logD>
0.00	1.15
1.00	1.15
2.00	1.14
3.00	1.08
4.00	0.70
5.00	-0.13
6.00	-1.09
7.00	-1.92
8.00	-2.31
9.00	-2.42
10.00	-2.70
11.00	-3.44
12.00	-4.19
13.00	-4.51
14.00	-4.56

>  <Balaba_index>
2.17

>  <Harary_index>
33.45

>  <hyper_Wiener_index>
663

>  <Platt_index>
34

>  <Randic_index>
6.13

>  <Szeged_index>
376

>  <Wiener_index>
256

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
264.01

>  <Accessible_Surface_Area>
374.51

>  <ASA_positive>
257.48

>  <ASA_negative>
117.03

>  <ASA_hydrophobic>
243.26

>  <ASA_polar>
131.25

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.15
4.00	-0.64
5.00	-0.95
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.10
10.00	-1.53
11.00	-1.92
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.02
3.00	8.15
4.00	8.64
5.00	8.95
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.10
10.00	9.53
11.00	9.92
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.98
3.00	1.85
4.00	1.36
5.00	1.05
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.47
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
45.81

>  <resonant_structures>
3

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
57.00

>  <maximal_proj_radius>
5.25

>  <minimal_proj_area>
33.11

>  <minimal_proj_radius>
4.29

$$$$
7139
  Mrv0541 05091613462D          

 14 14  0  0  0  0            999 V2000
    3.7935    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000575

>  <SMILES>
COC1=C(OC)C=C(CC(O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H.6H2.1-2H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=WUAXWQRULBZETB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.744898703764374

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
196.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O4

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)acetic acid

>  <ALOGPS_LOGP>
1.58

>  <JCHEM_LOGP>
1.2956515739999999

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
196.1999

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.861393687418164

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.5925778261371315

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
50.292

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.21e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3.4-dimethoxyphenyl)acetic acid

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)acetic acid

>  <mass>
196.20

>  <empirical_formula>
C10H12O4

>  <atomic_composition_%w>
C (61.22%) - H (6.16%) - O (32.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
58.96

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.30

>  <topological_PSA>
55.76

>  <molecular_polarizability>
19.60

>  <molecular_polarizability_avg>
19.74

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(OC)C=C(CC(O)=O)C=C1

>  <logD>
0.00	1.30
1.00	1.30
2.00	1.29
3.00	1.24
4.00	0.92
5.00	0.13
6.00	-0.83
7.00	-1.70
8.00	-2.14
9.00	-2.22
10.00	-2.23
11.00	-2.23
12.00	-2.23
13.00	-2.23
14.00	-2.23

>  <Balaba_index>
2.40

>  <Harary_index>
37.33

>  <hyper_Wiener_index>
860

>  <Platt_index>
36

>  <Randic_index>
6.67

>  <Szeged_index>
459

>  <Wiener_index>
316

>  <Wiener_polarity>
18

>  <vdwaals_surface_area>
300.78

>  <Accessible_Surface_Area>
429.12

>  <ASA_positive>
319.41

>  <ASA_negative>
109.71

>  <ASA_hydrophobic>
320.09

>  <ASA_polar>
109.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.12
4.00	-0.58
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.12
4.00	8.58
5.00	8.93
6.00	8.99
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.88
4.00	0.42
5.00	0.07
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
50.29

>  <resonant_structures>
3

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
26

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;0;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
60.20

>  <maximal_proj_radius>
5.50

>  <minimal_proj_area>
36.24

>  <minimal_proj_radius>
4.29

$$$$
107202
  Mrv0541 05091613472D          

 12 12  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000576

>  <SMILES>
COC(C(O)=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6.8H.1H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=DIWVBIXQCNRCFE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.539822206035993

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
2-methoxy-2-phenylacetic acid

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
1.5389621483333331

>  <ALOGPS_LOGS>
-1.20

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.861250005322003

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.225182669327596

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
43.455000000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.06e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methoxy(phenyl)acetic acid

>  <IUPAC_name>
2-methoxy-2-phenylacetic acid

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
98.47

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.54

>  <topological_PSA>
46.53

>  <molecular_polarizability>
17.06

>  <molecular_polarizability_avg>
16.54

>  <rotatable_bonds>
3

>  <SMILES_format>
COC(C(O)=O)C1=CC=CC=C1

>  <logD>
0.00	1.54
1.00	1.54
2.00	1.53
3.00	1.48
4.00	1.16
5.00	0.37
6.00	-0.59
7.00	-1.45
8.00	-1.90
9.00	-1.98
10.00	-1.99
11.00	-1.99
12.00	-1.99
13.00	-1.99
14.00	-1.99

>  <Balaba_index>
2.40

>  <Harary_index>
29.85

>  <hyper_Wiener_index>
460

>  <Platt_index>
30

>  <Randic_index>
5.75

>  <Szeged_index>
278

>  <Wiener_index>
197

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
249.72

>  <Accessible_Surface_Area>
340.13

>  <ASA_positive>
220.42

>  <ASA_negative>
119.70

>  <ASA_hydrophobic>
254.41

>  <ASA_polar>
85.72

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.12
4.00	-0.58
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.12
4.00	6.58
5.00	6.93
6.00	6.99
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.88
4.00	0.42
5.00	0.07
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.46

>  <resonant_structures>
3

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
47.87

>  <maximal_proj_radius>
4.98

>  <minimal_proj_area>
35.52

>  <minimal_proj_radius>
3.96

$$$$
9378
  Mrv0541 05091613482D          

 13 13  0  0  1  0            999 V2000
    3.7935    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000577

>  <SMILES>
OC(CC1=CC=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4.8.10-11H.5H2.(H.12.13)

>  <INCHI_KEY>
InChIKey=JVGVDSSUAVXRDY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.508950163752104

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
0.87

>  <JCHEM_LOGP>
0.8809315280000001

>  <ALOGPS_LOGS>
-1.58

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.50382828900583

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.5839647995095922

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8298154633716104

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
45.439700000000016

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.79e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <IUPAC_name>
2-hydroxy-3-(4-hydroxyphenyl)propanoic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
61.51

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.88

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.65

>  <molecular_polarizability_avg>
17.51

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(CC1=CC=C(O)C=C1)C(O)=O

>  <logD>
0.00	0.88
1.00	0.88
2.00	0.87
3.00	0.78
4.00	0.32
5.00	-0.55
6.00	-1.50
7.00	-2.29
8.00	-2.61
9.00	-2.76
10.00	-3.26
11.00	-4.09
12.00	-4.70
13.00	-4.89
14.00	-5.08

>  <Balaba_index>
2.05

>  <Harary_index>
32.99

>  <hyper_Wiener_index>
735

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
376

>  <Wiener_index>
268

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
254.08

>  <Accessible_Surface_Area>
322.96

>  <ASA_positive>
181.26

>  <ASA_negative>
141.70

>  <ASA_hydrophobic>
177.35

>  <ASA_polar>
145.62

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.03
3.00	-0.21
4.00	-0.72
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.03
9.00	-1.24
10.00	-1.76
11.00	-1.97
12.00	-2.00
13.00	-2.05
14.00	-2.36

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.03
3.00	8.21
4.00	8.72
5.00	8.96
6.00	9.00
7.00	9.00
8.00	9.03
9.00	9.24
10.00	9.76
11.00	9.97
12.00	10.00
13.00	10.05
14.00	10.36

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.97
3.00	2.79
4.00	2.28
5.00	2.04
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.76
10.00	1.24
11.00	1.03
12.00	1.00
13.00	0.95
14.00	0.64

>  <refractivity>
45.44

>  <resonant_structures>
3

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;1;1;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
56.75

>  <maximal_proj_radius>
5.81

>  <minimal_proj_area>
26.56

>  <minimal_proj_radius>
3.44

$$$$
10394
  Mrv0541 05091613492D          

 12 12  0  0  0  0            999 V2000
    2.3645   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000578

>  <SMILES>
OC(=O)CCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2.4-5.10H.3.6H2.(H.11.12)

>  <INCHI_KEY>
InChIKey=NMHMNPHRMNGLLB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.92435359528146

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.15

>  <JCHEM_LOGP>
1.7519974486666663

>  <ALOGPS_LOGS>
-1.79

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.50593673911279

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.214213970870649

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.958297991799353

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
43.947500000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.71e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phloretic acid

>  <IUPAC_name>
3-(4-hydroxyphenyl)propanoic acid

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
6.63

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.75

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.98

>  <molecular_polarizability_avg>
16.92

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CCC1=CC=C(O)C=C1

>  <logD>
0.00	1.75
1.00	1.75
2.00	1.75
3.00	1.73
4.00	1.55
5.00	0.90
6.00	-0.03
7.00	-0.96
8.00	-1.60
9.00	-1.87
10.00	-2.38
11.00	-3.21
12.00	-3.82
13.00	-3.99
14.00	-4.01

>  <Balaba_index>
2.09

>  <Harary_index>
28.78

>  <hyper_Wiener_index>
611

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
319

>  <Wiener_index>
223

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
246.65

>  <Accessible_Surface_Area>
344.13

>  <ASA_positive>
198.80

>  <ASA_negative>
145.33

>  <ASA_hydrophobic>
217.00

>  <ASA_polar>
127.13

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.38
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.24
10.00	-1.76
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.06
4.00	6.38
5.00	6.86
6.00	6.98
7.00	7.00
8.00	7.03
9.00	7.24
10.00	7.76
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.94
4.00	1.62
5.00	1.14
6.00	1.02
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.95

>  <resonant_structures>
3

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
56.51

>  <maximal_proj_radius>
6.06

>  <minimal_proj_area>
26.97

>  <minimal_proj_radius>
3.44

$$$$
348154
  Mrv0541 05091613502D          

 13 13  0  0  0  0            999 V2000
    3.5220    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000579

>  <SMILES>
OC(=O)CCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1.3.5.10-11H.2.4H2.(H.12.13)

>  <INCHI_KEY>
InChIKey=DZAUWHJDUNRCTF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.82071683035736

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.04

>  <JCHEM_LOGP>
1.448432127

>  <ALOGPS_LOGS>
-1.84

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.290319681157882

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.8379150142223004

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.28908665826041

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
45.92840000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.62e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dihydrocaffeic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)propanoic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
16.62

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.45

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.63

>  <molecular_polarizability_avg>
17.82

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.45
1.00	1.45
2.00	1.44
3.00	1.39
4.00	1.06
5.00	0.26
6.00	-0.70
7.00	-1.56
8.00	-2.01
9.00	-2.25
10.00	-2.85
11.00	-3.68
12.00	-4.23
13.00	-4.70
14.00	-5.50

>  <Balaba_index>
2.04

>  <Harary_index>
32.93

>  <hyper_Wiener_index>
748

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
386

>  <Wiener_index>
270

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
257.50

>  <Accessible_Surface_Area>
350.08

>  <ASA_positive>
212.37

>  <ASA_negative>
137.71

>  <ASA_hydrophobic>
187.05

>  <ASA_polar>
163.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.13
4.00	-0.59
5.00	-0.94
6.00	-0.99
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-2.01
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.13
4.00	8.59
5.00	8.94
6.00	8.99
7.00	9.00
8.00	9.05
9.00	9.34
10.00	9.84
11.00	10.00
12.00	10.15
13.00	10.65
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.87
4.00	2.41
5.00	2.06
6.00	2.01
7.00	2.00
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
45.93

>  <resonant_structures>
3

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.52

>  <maximal_proj_radius>
6.06

>  <minimal_proj_area>
28.40

>  <minimal_proj_radius>
3.60

$$$$
445154
  Mrv0541 05091613512D          

 17 18  0  0  0  0            999 V2000
    4.5079   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000580

>  <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9.15-17H/b2-1+

>  <INCHI_KEY>
InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.541265781773063

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
228.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O3

>  <JCHEM_IUPAC>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.4023908863333325

>  <ALOGPS_LOGS>
-3.52

>  <JCHEM_MASS>
228.2433

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.628094559528252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.993489164415603

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678025720766969

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
67.45550000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
resveratrol

>  <IUPAC_name>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <mass>
228.24

>  <empirical_formula>
C14H12O3

>  <atomic_composition_%w>
C (73.67%) - H (5.3%) - O (21.03%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
48.20

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
3.40

>  <topological_PSA>
60.69

>  <molecular_polarizability>
25.32

>  <molecular_polarizability_avg>
24.54

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

>  <logD>
0.00	3.40
1.00	3.40
2.00	3.40
3.00	3.40
4.00	3.40
5.00	3.40
6.00	3.40
7.00	3.40
8.00	3.36
9.00	3.05
10.00	1.82
11.00	-0.27
12.00	-2.12
13.00	-3.01
14.00	-3.22

>  <Balaba_index>
1.67

>  <Harary_index>
49.73

>  <hyper_Wiener_index>
1958

>  <Platt_index>
48

>  <Randic_index>
8.13

>  <Szeged_index>
902

>  <Wiener_index>
582

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
308.41

>  <Accessible_Surface_Area>
419.54

>  <ASA_positive>
265.59

>  <ASA_negative>
153.96

>  <ASA_hydrophobic>
290.63

>  <ASA_polar>
128.91

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.13
9.00	-0.82
10.00	-2.03
11.00	-2.80
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.10
9.00	6.67
10.00	7.83
11.00	8.67
12.00	8.96
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.90
9.00	2.33
10.00	1.17
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
67.46

>  <resonant_structures>
2

>  <number_of_bonds>
30

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
29

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;1;1;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.75

>  <maximal_proj_radius>
7.26

>  <minimal_proj_area>
31.61

>  <minimal_proj_radius>
4.06

$$$$
PE000581
  Mrv0541 05091613522D          

 33 35  0  0  0  0            999 V2000
   -3.6605   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    2.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750    2.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039   -2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0895    3.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -3.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -4.2526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9459   -4.6650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2315   -4.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2315   -3.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9460   -3.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5170   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -4.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -5.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -4.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749   -5.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -5.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -5.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -3.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -2.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000581

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9.16-26H.10H2/b2-1+/t16-.17-.18+.19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=HSTZMXCBWJGKHG-CUYWLFDKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.168065495054265

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
390.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O8

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
1.134322793

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
390.3839

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.720117631170218

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
99.59989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
piceid

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
390.38

>  <empirical_formula>
C20H22O8

>  <atomic_composition_%w>
C (61.53%) - H (5.68%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.55

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
139.84

>  <molecular_polarizability>
38.96

>  <molecular_polarizability_avg>
40.19

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.13
1.00	1.13
2.00	1.13
3.00	1.13
4.00	1.13
5.00	1.13
6.00	1.13
7.00	1.13
8.00	1.10
9.00	0.85
10.00	-0.23
11.00	-1.91
12.00	-3.22
13.00	-4.33
14.00	-6.08

>  <Balaba_index>
1.39

>  <Harary_index>
104.81

>  <hyper_Wiener_index>
10142

>  <Platt_index>
114

>  <Randic_index>
15.08

>  <Szeged_index>
3435

>  <Wiener_index>
2253

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
514.35

>  <Accessible_Surface_Area>
543.55

>  <ASA_positive>
380.45

>  <ASA_negative>
163.10

>  <ASA_hydrophobic>
348.90

>  <ASA_polar>
194.65

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.60
10.00	-1.55
11.00	-2.01
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.08

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.08
9.00	16.56
10.00	17.59
11.00	18.01
12.00	18.42
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.92
9.00	5.44
10.00	4.41
11.00	3.99
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
99.60

>  <resonant_structures>
2

>  <number_of_bonds>
52

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
114.54

>  <maximal_proj_radius>
9.30

>  <minimal_proj_area>
48.19

>  <minimal_proj_radius>
5.18

$$$$
4813
  Mrv0541 05091613532D          

 18 19  0  0  0  0            999 V2000
    3.5220    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  3  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000582

>  <SMILES>
OC1=CC(C=CC2=CC(O)=C(O)C=C2)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8.15-18H/b2-1+

>  <INCHI_KEY>
InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.451639043544304

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
244.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O4

>  <JCHEM_IUPAC>
5-[2-(3.4-dihydroxyphenyl)ethenyl]benzene-1.3-diol

>  <ALOGPS_LOGP>
2.12

>  <JCHEM_LOGP>
3.0988255646666665

>  <ALOGPS_LOGS>
-3.40

>  <JCHEM_MASS>
244.2427

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.49495200373355

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.905793112852761

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678026138943371

>  <JCHEM_POLAR_SURFACE_AREA>
80.92

>  <JCHEM_REFRACTIVITY>
69.43640000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
9.70e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
piceatannol

>  <IUPAC_name>
5-[2-(3.4-dihydroxyphenyl)ethenyl]benzene-1.3-diol

>  <mass>
244.24

>  <empirical_formula>
C14H12O4

>  <atomic_composition_%w>
C (68.85%) - H (4.95%) - O (26.2%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
55.67

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
4

>  <logP>
3.10

>  <topological_PSA>
80.92

>  <molecular_polarizability>
25.93

>  <molecular_polarizability_avg>
25.45

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC(C=CC2=CC(O)=C(O)C=C2)=CC(O)=C1

>  <logD>
0.00	3.10
1.00	3.10
2.00	3.10
3.00	3.10
4.00	3.10
5.00	3.10
6.00	3.10
7.00	3.09
8.00	3.05
9.00	2.68
10.00	1.34
11.00	-0.75
12.00	-2.54
13.00	-3.76
14.00	-4.76

>  <Balaba_index>
1.62

>  <Harary_index>
54.47

>  <hyper_Wiener_index>
2302

>  <Platt_index>
52

>  <Randic_index>
8.54

>  <Szeged_index>
1035

>  <Wiener_index>
672

>  <Wiener_polarity>
24

>  <vdwaals_surface_area>
319.49

>  <Accessible_Surface_Area>
426.13

>  <ASA_positive>
265.53

>  <ASA_negative>
160.60

>  <ASA_hydrophobic>
260.67

>  <ASA_polar>
165.46

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.17
9.00	-0.97
10.00	-2.12
11.00	-2.84
12.00	-3.25
13.00	-3.79
14.00	-3.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.12
9.00	8.78
10.00	9.92
11.00	10.71
12.00	11.13
13.00	11.67
14.00	11.95

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.88
9.00	3.22
10.00	2.08
11.00	1.29
12.00	0.87
13.00	0.33
14.00	0.05

>  <refractivity>
69.44

>  <resonant_structures>
3

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
30

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;1;1;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.43

>  <maximal_proj_radius>
7.24

>  <minimal_proj_area>
32.44

>  <minimal_proj_radius>
4.06

$$$$
1548910
  Mrv0541 05091613542D          

 17 18  0  0  0  0            999 V2000
    4.5079   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000583

>  <SMILES>
OC1=CC=C(\C=C/C2=CC(O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9.15-17H/b2-1-

>  <INCHI_KEY>
InChIKey=LUKBXSAWLPMMSZ-UPHRSURJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
23.882003269862004

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
228.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O3

>  <JCHEM_IUPAC>
5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.4023908863333325

>  <ALOGPS_LOGS>
-3.52

>  <JCHEM_MASS>
228.2433

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.628094559528252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.993489164415603

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678025720766969

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
67.45550000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cis-resveratrol

>  <IUPAC_name>
5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <mass>
228.24

>  <empirical_formula>
C14H12O3

>  <atomic_composition_%w>
C (73.67%) - H (5.3%) - O (21.03%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.37

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
3.40

>  <topological_PSA>
60.69

>  <molecular_polarizability>
25.32

>  <molecular_polarizability_avg>
23.89

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC=C(\C=C/C2=CC(O)=CC(O)=C2)C=C1

>  <logD>
0.00	3.40
1.00	3.40
2.00	3.40
3.00	3.40
4.00	3.40
5.00	3.40
6.00	3.40
7.00	3.40
8.00	3.36
9.00	3.05
10.00	1.82
11.00	-0.27
12.00	-2.12
13.00	-3.01
14.00	-3.22

>  <Balaba_index>
1.67

>  <Harary_index>
49.73

>  <hyper_Wiener_index>
1958

>  <Platt_index>
48

>  <Randic_index>
8.13

>  <Szeged_index>
902

>  <Wiener_index>
582

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
303.93

>  <Accessible_Surface_Area>
379.72

>  <ASA_positive>
244.18

>  <ASA_negative>
135.53

>  <ASA_hydrophobic>
263.27

>  <ASA_polar>
116.45

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.13
9.00	-0.82
10.00	-2.03
11.00	-2.80
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.10
9.00	6.67
10.00	7.83
11.00	8.67
12.00	8.96
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.90
9.00	2.33
10.00	1.17
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
67.46

>  <resonant_structures>
2

>  <number_of_bonds>
30

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
29

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;1;1;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.25

>  <maximal_proj_radius>
6.67

>  <minimal_proj_area>
29.54

>  <minimal_proj_radius>
4.53

$$$$
5281728
  Mrv0541 05091613552D          

 34 38  0  0  1  0            999 V2000
    4.5741   -2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    1.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.4770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0556   -2.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 28  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000584

>  <SMILES>
OC1=CC=C(\C=C\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15.27-33H/b4-1+/t27-.28+/m1/s1

>  <INCHI_KEY>
InChIKey=FQWLMRXWKZGLFI-YVYUXZJTSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.93563996451407

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
454.141638436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H22O6

>  <JCHEM_IUPAC>
5-[(2R.3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <ALOGPS_LOGP>
4.52

>  <JCHEM_LOGP>
5.960494469999999

>  <ALOGPS_LOGS>
-5.28

>  <JCHEM_MASS>
454.4707

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.217802842168826

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.781727413567314

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.90596018622288

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
130.03950000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.39e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(2R.3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <IUPAC_name>
5-[(2R.3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <mass>
454.47

>  <empirical_formula>
C28H22O6

>  <atomic_composition_%w>
C (74%) - H (4.88%) - O (21.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
117.69

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
5.96

>  <topological_PSA>
110.38

>  <molecular_polarizability>
49.26

>  <molecular_polarizability_avg>
47.94

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC=C(\C=C\C2=CC(O)=CC3=C2[C@H]([C@@H](O3)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1

>  <logD>
0.00	5.96
1.00	5.96
2.00	5.96
3.00	5.96
4.00	5.96
5.00	5.96
6.00	5.96
7.00	5.95
8.00	5.89
9.00	5.37
10.00	3.14
11.00	-0.59
12.00	-3.63
13.00	-4.84
14.00	-5.11

>  <Balaba_index>
1.28

>  <Harary_index>
147.81

>  <hyper_Wiener_index>
13965

>  <Platt_index>
110

>  <Randic_index>
16.37

>  <Szeged_index>
5080

>  <Wiener_index>
3292

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
588.25

>  <Accessible_Surface_Area>
650.18

>  <ASA_positive>
414.32

>  <ASA_negative>
235.86

>  <ASA_hydrophobic>
438.16

>  <ASA_polar>
212.01

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.29
9.00	-1.57
10.00	-3.53
11.00	-4.71
12.00	-4.97
13.00	-5.00
14.00	-5.00

>  <isoelectric_point>
1.80

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.02
8.00	12.16
9.00	13.16
10.00	15.36
11.00	16.60
12.00	16.95
13.00	16.99
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.98
8.00	4.84
9.00	3.84
10.00	1.64
11.00	0.40
12.00	0.05
13.00	0.01
14.00	0.00

>  <refractivity>
130.04

>  <resonant_structures>
2

>  <number_of_bonds>
60

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
24

>  <chain_bonds>
10

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
56

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;1;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
110.92

>  <maximal_proj_radius>
7.66

>  <minimal_proj_area>
75.37

>  <minimal_proj_radius>
7.05

$$$$
5281727
  Mrv0541 05091613562D          

 19 20  0  0  0  0            999 V2000
    4.5079   -2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000585

>  <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11.17H.1-2H3/b4-3+

>  <INCHI_KEY>
InChIKey=VLEUZFDZJKSGMX-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.66757214173105

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
256.109944378

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O3

>  <JCHEM_IUPAC>
4-[(E)-2-(3.5-dimethoxyphenyl)ethenyl]phenol

>  <ALOGPS_LOGP>
3.48

>  <JCHEM_LOGP>
3.694178998333333

>  <ALOGPS_LOGS>
-4.37

>  <JCHEM_MASS>
256.2964

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.496137408896722

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.537862421035576

>  <JCHEM_POLAR_SURFACE_AREA>
38.69

>  <JCHEM_REFRACTIVITY>
76.42010000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.10e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pterostilbene

>  <IUPAC_name>
4-[(E)-2-(3.5-dimethoxyphenyl)ethenyl]phenol

>  <mass>
256.30

>  <empirical_formula>
C16H16O3

>  <atomic_composition_%w>
C (74.98%) - H (6.29%) - O (18.73%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.74

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
3.69

>  <topological_PSA>
38.69

>  <molecular_polarizability>
29.16

>  <molecular_polarizability_avg>
28.67

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1

>  <logD>
0.00	3.69
1.00	3.69
2.00	3.69
3.00	3.69
4.00	3.69
5.00	3.69
6.00	3.69
7.00	3.69
8.00	3.68
9.00	3.57
10.00	3.08
11.00	2.25
12.00	1.64
13.00	1.48
14.00	1.46

>  <Balaba_index>
1.55

>  <Harary_index>
58.37

>  <hyper_Wiener_index>
2805

>  <Platt_index>
52

>  <Randic_index>
9.21

>  <Szeged_index>
1192

>  <Wiener_index>
788

>  <Wiener_polarity>
25

>  <vdwaals_surface_area>
382.51

>  <Accessible_Surface_Area>
534.20

>  <ASA_positive>
405.28

>  <ASA_negative>
128.93

>  <ASA_hydrophobic>
455.12

>  <ASA_polar>
79.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.24
10.00	-0.76
11.00	-0.97
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.24
10.00	6.76
11.00	6.97
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.42

>  <resonant_structures>
2

>  <number_of_bonds>
36

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;0;1;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
89.20

>  <maximal_proj_radius>
7.61

>  <minimal_proj_area>
36.16

>  <minimal_proj_radius>
5.11

$$$$
PE000586
  Mrv0541 05091613572D          

 36 40  0  0  1  0            999 V2000
    1.2838    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9982    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    4.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0928    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    4.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    4.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    3.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    3.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7829    3.1363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9982    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067    1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175    3.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    3.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2438    2.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
  5 16  2  0  0  0  0
 15 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 32 27  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
  7 35  1  1  0  0  0
 15 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000586

>  <SMILES>
[H][C@@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15.27-33H/b2-1+/t27-.28+/m0/s1

>  <INCHI_KEY>
InChIKey=LILPTCHQLRKZNG-LPGNHZEISA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
48.7303128469209

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
454.141638436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H22O6

>  <JCHEM_IUPAC>
5-[(2S.3S)-5-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <ALOGPS_LOGP>
4.56

>  <JCHEM_LOGP>
5.960494469999999

>  <ALOGPS_LOGS>
-5.34

>  <JCHEM_MASS>
454.4707

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.256157658719404

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.776467797254236

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.890167987447072

>  <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

>  <JCHEM_REFRACTIVITY>
130.0395

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.10e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(2S.3S)-5-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <IUPAC_name>
5-[(2S.3S)-5-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2.3-dihydro-1-benzofuran-3-yl]benzene-1.3-diol

>  <mass>
454.47

>  <empirical_formula>
C28H22O6

>  <atomic_composition_%w>
C (74%) - H (4.88%) - O (21.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
148.24

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
5

>  <logP>
5.96

>  <topological_PSA>
110.38

>  <molecular_polarizability>
49.26

>  <molecular_polarizability_avg>
48.73

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	5.96
1.00	5.96
2.00	5.96
3.00	5.96
4.00	5.96
5.00	5.96
6.00	5.96
7.00	5.95
8.00	5.89
9.00	5.39
10.00	3.43
11.00	0.10
12.00	-3.01
13.00	-4.63
14.00	-5.06

>  <Balaba_index>
1.19

>  <Harary_index>
144.92

>  <hyper_Wiener_index>
16073

>  <Platt_index>
122

>  <Randic_index>
17.08

>  <Szeged_index>
5445

>  <Wiener_index>
3504

>  <Wiener_polarity>
55

>  <vdwaals_surface_area>
590.89

>  <Accessible_Surface_Area>
666.14

>  <ASA_positive>
403.37

>  <ASA_negative>
262.77

>  <ASA_hydrophobic>
446.12

>  <ASA_polar>
220.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.27
9.00	-1.46
10.00	-3.26
11.00	-4.55
12.00	-4.94
13.00	-4.99
14.00	-5.00

>  <isoelectric_point>
1.82

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.02
8.00	12.16
9.00	13.08
10.00	14.90
11.00	16.36
12.00	16.92
13.00	16.99
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.98
8.00	4.84
9.00	3.92
10.00	2.10
11.00	0.64
12.00	0.08
13.00	0.01
14.00	0.00

>  <refractivity>
130.04

>  <resonant_structures>
2

>  <number_of_bonds>
60

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
24

>  <chain_bonds>
10

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
56

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;2;1;1;1;1;1;1;0;1;1;1;2;1;1;1;0;1;1;0;1;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
128.84

>  <maximal_proj_radius>
9.70

>  <minimal_proj_area>
63.80

>  <minimal_proj_radius>
5.96

$$$$
PE000587
  Mrv0541 05091613592D          

 33 35  0  0  0  0            999 V2000
   -2.5377    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -2.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8232   -2.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1087   -2.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1088   -1.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8232   -1.2963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3943   -1.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237   -3.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3207   -3.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -2.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -0.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -2.0435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 23 10  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 21 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000587

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9.16-26H.10H2/b2-1-/t16-.17-.18+.19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=HSTZMXCBWJGKHG-BUFXCDORSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.03784822772069

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
390.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O8

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
1.134322793

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
390.3839

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.720117631170218

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
99.59989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
390.38

>  <empirical_formula>
C20H22O8

>  <atomic_composition_%w>
C (61.53%) - H (5.68%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
172.68

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
139.84

>  <molecular_polarizability>
38.96

>  <molecular_polarizability_avg>
39.04

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.13
1.00	1.13
2.00	1.13
3.00	1.13
4.00	1.13
5.00	1.13
6.00	1.13
7.00	1.13
8.00	1.10
9.00	0.85
10.00	-0.23
11.00	-1.91
12.00	-3.22
13.00	-4.33
14.00	-6.08

>  <Balaba_index>
1.39

>  <Harary_index>
104.81

>  <hyper_Wiener_index>
10142

>  <Platt_index>
114

>  <Randic_index>
15.08

>  <Szeged_index>
3435

>  <Wiener_index>
2253

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
514.60

>  <Accessible_Surface_Area>
513.34

>  <ASA_positive>
366.23

>  <ASA_negative>
147.11

>  <ASA_hydrophobic>
322.10

>  <ASA_polar>
191.24

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.60
10.00	-1.55
11.00	-2.01
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.08

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.08
9.00	16.56
10.00	17.59
11.00	18.01
12.00	18.42
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.92
9.00	5.44
10.00	4.41
11.00	3.99
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
99.60

>  <resonant_structures>
2

>  <number_of_bonds>
52

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
102.14

>  <maximal_proj_radius>
8.39

>  <minimal_proj_area>
51.24

>  <minimal_proj_radius>
5.32

$$$$
484757
  Mrv0541 05091614002D          

 36 41  0  0  1  0            999 V2000
    4.1598   -1.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779    1.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -3.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545    3.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053   -0.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -0.2494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8319    0.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1668    0.2355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1697   -0.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2439   -1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818   -1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    0.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5645    0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3491    0.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5206   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    0.6470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 35  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 13  1  0  0  0  0
 10 16  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 25  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 29 34  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000588

>  <SMILES>
[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12.23-24.27-34H/t23-.24-.27+.28+/m1/s1

>  <INCHI_KEY>
InChIKey=YNVJOQCPHWKWSO-ZBVBGGFBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.909421916008526

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
454.141638436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H22O6

>  <JCHEM_IUPAC>
(1R.8R.9R.16R)-8.16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2.7}.0^{10.15}]hexadeca-2(7).3.5.10(15).11.13-hexaene-4.6.12.14-tetrol

>  <ALOGPS_LOGP>
3.71

>  <JCHEM_LOGP>
5.314154552

>  <ALOGPS_LOGS>
-4.91

>  <JCHEM_MASS>
454.4707

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.538122429430466

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.07366583123471

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.450553092421562

>  <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

>  <JCHEM_REFRACTIVITY>
127.94200000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.64e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.8R.9R.16R)-8.16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0^{2.7}.0^{10.15}]hexadeca-2(7).3.5.10(15).11.13-hexaene-4.6.12.14-tetrol

>  <IUPAC_name>
(1R.8R.9R.16R)-8.16-bis(4-hydroxyphenyl)tetracyclo[7.7.0.0².?.0¹?.¹?]hexadeca-2.4.6.10.12.14-hexaene-4.6.12.14-tetrol

>  <mass>
454.47

>  <empirical_formula>
C28H22O6

>  <atomic_composition_%w>
C (74%) - H (4.88%) - O (21.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
130.36

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
6

>  <logP>
5.31

>  <topological_PSA>
121.38

>  <molecular_polarizability>
48.33

>  <molecular_polarizability_avg>
47.91

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]12[C@@H](C3=C(C=C(O)C=C3O)[C@@]1([H])[C@@H](C1=C2C=C(O)C=C1O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	5.31
1.00	5.31
2.00	5.31
3.00	5.31
4.00	5.31
5.00	5.31
6.00	5.31
7.00	5.31
8.00	5.28
9.00	4.99
10.00	3.43
11.00	-0.28
12.00	-4.64
13.00	-7.22
14.00	-7.95

>  <Balaba_index>
1.26

>  <Harary_index>
158.47

>  <hyper_Wiener_index>
10540

>  <Platt_index>
132

>  <Randic_index>
17.07

>  <Szeged_index>
5053

>  <Wiener_index>
2875

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
580.32

>  <Accessible_Surface_Area>
580.24

>  <ASA_positive>
358.35

>  <ASA_negative>
221.89

>  <ASA_hydrophobic>
367.46

>  <ASA_polar>
212.79

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.14
9.00	-0.96
10.00	-3.14
11.00	-5.15
12.00	-5.88
13.00	-5.99
14.00	-6.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.08
9.00	12.67
10.00	14.71
11.00	16.94
12.00	17.85
13.00	17.98
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.92
9.00	5.33
10.00	3.30
11.00	1.06
12.00	0.15
13.00	0.02
14.00	0.00

>  <refractivity>
127.94

>  <resonant_structures>
1

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
24

>  <chain_bonds>
8

>  <number_of_ring_bonds>
31

>  <number_of_atoms>
56

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
2

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
6

>  <C_rings>
6

>  <atom_in_ring>
28

>  <number_of_rings>
6

>  <atoms_in_rings>
0;0;0;0;0;0;2;2;1;1;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
116.16

>  <maximal_proj_radius>
8.35

>  <minimal_proj_area>
63.93

>  <minimal_proj_radius>
6.38

$$$$
5281712
  Mrv0541 05091614012D          

 29 31  0  0  1  0            999 V2000
    4.9509   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -3.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -2.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
 10  3  1  6  0  0  0
 14  4  1  1  0  0  0
  4 16  1  0  0  0  0
 13  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000589

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8.16-27H.9H2/b2-1+/t16-.17-.18+.19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=PERPNFLGJXUDDW-CUYWLFDKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.307663271050615

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
406.126382302

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O9

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-[(E)-2-(3.4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.44

>  <JCHEM_LOGP>
0.8307574713333334

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
406.3833

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.596045100158229

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.992320995310708

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

>  <JCHEM_POLAR_SURFACE_AREA>
160.07

>  <JCHEM_REFRACTIVITY>
101.58080000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.35e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
astringin

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{3-[(E)-2-(3.4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
406.38

>  <empirical_formula>
C20H22O9

>  <atomic_composition_%w>
C (59.11%) - H (5.46%) - O (35.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
171.90

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
7

>  <logP>
0.83

>  <topological_PSA>
160.07

>  <molecular_polarizability>
39.61

>  <molecular_polarizability_avg>
40.48

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	0.83
1.00	0.83
2.00	0.83
3.00	0.83
4.00	0.83
5.00	0.83
6.00	0.83
7.00	0.83
8.00	0.79
9.00	0.48
10.00	-0.71
11.00	-2.39
12.00	-3.63
13.00	-5.08
14.00	-7.62

>  <Balaba_index>
1.36

>  <Harary_index>
110.45

>  <hyper_Wiener_index>
11390

>  <Platt_index>
88

>  <Randic_index>
13.78

>  <Szeged_index>
3766

>  <Wiener_index>
2478

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
523.92

>  <Accessible_Surface_Area>
554.88

>  <ASA_positive>
384.94

>  <ASA_negative>
169.94

>  <ASA_hydrophobic>
320.18

>  <ASA_polar>
234.70

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.14
9.00	-0.86
10.00	-1.77
11.00	-2.12
12.00	-2.90
13.00	-4.25
14.00	-5.27

>  <isoelectric_point>
2.99

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.01
8.00	18.10
9.00	18.67
10.00	19.68
11.00	20.04
12.00	20.60
13.00	21.97
14.00	23.14

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	6.99
8.00	6.90
9.00	6.33
10.00	5.32
11.00	4.96
12.00	4.40
13.00	3.03
14.00	1.86

>  <refractivity>
101.58

>  <resonant_structures>
3

>  <number_of_bonds>
53

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
51

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
110.32

>  <maximal_proj_radius>
8.40

>  <minimal_proj_area>
59.07

>  <minimal_proj_radius>
5.82

$$$$
100754
  Mrv0541 05091614022D          

 16 17  0  0  0  0            999 V2000
    4.5079   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  3  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000590

>  <SMILES>
OC1=CC(C=CC2=CC=CC=C2)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10.15-16H/b7-6+

>  <INCHI_KEY>
InChIKey=YCVPRTHEGLPYPB-VOTSOKGWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
23.50376158123679

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
212.083729628

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O2

>  <JCHEM_IUPAC>
5-(2-phenylethenyl)benzene-1.3-diol

>  <ALOGPS_LOGP>
3.28

>  <JCHEM_LOGP>
3.705956208

>  <ALOGPS_LOGS>
-3.65

>  <JCHEM_MASS>
212.2439

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.608017807995092

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.157352552168396

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.6780257222481945

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
65.47460000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.81e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pinosylvin

>  <IUPAC_name>
5-(2-phenylethenyl)benzene-1.3-diol

>  <mass>
212.24

>  <empirical_formula>
C14H12O2

>  <atomic_composition_%w>
C (79.22%) - H (5.7%) - O (15.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
55.77

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
3.71

>  <topological_PSA>
40.46

>  <molecular_polarizability>
24.74

>  <molecular_polarizability_avg>
23.50

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC(C=CC2=CC=CC=C2)=CC(O)=C1

>  <logD>
0.00	3.71
1.00	3.71
2.00	3.71
3.00	3.71
4.00	3.71
5.00	3.71
6.00	3.71
7.00	3.70
8.00	3.68
9.00	3.47
10.00	2.74
11.00	1.48
12.00	0.23
13.00	-0.49
14.00	-0.68

>  <Balaba_index>
1.48

>  <Harary_index>
45.53

>  <hyper_Wiener_index>
1538

>  <Platt_index>
44

>  <Randic_index>
7.74

>  <Szeged_index>
753

>  <Wiener_index>
485

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
297.30

>  <Accessible_Surface_Area>
412.01

>  <ASA_positive>
252.56

>  <ASA_negative>
159.45

>  <ASA_hydrophobic>
326.97

>  <ASA_polar>
85.04

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.46
10.00	-1.20
11.00	-1.82
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.01
8.00	4.07
9.00	4.43
10.00	5.07
11.00	5.70
12.00	5.96
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.93
9.00	1.57
10.00	0.93
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
65.47

>  <resonant_structures>
1

>  <number_of_bonds>
29

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
28

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;0;1;1;0;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.07

>  <maximal_proj_radius>
6.95

>  <minimal_proj_area>
23.99

>  <minimal_proj_radius>
3.95

$$$$
 
  Mrv0541 05091614032D          

 33 35  0  0  0  0            999 V2000
    9.1747  -13.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7623  -12.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373  -12.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247  -13.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9371  -13.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621  -13.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870  -12.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997  -13.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065  -12.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145  -12.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283  -13.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4533  -13.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4520  -11.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6269  -11.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8638  -10.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1513  -14.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1513  -15.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8658  -16.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5803  -15.7900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5803  -14.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8658  -14.5525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8658  -13.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948  -14.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948  -16.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8658  -17.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369  -16.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369  -17.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0939  -16.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5498  -16.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3218  -15.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6378  -14.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1819  -14.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  6  0  0  0
 20 25  1  1  0  0  0
 19 26  1  6  0  0  0
 18 27  1  1  0  0  0
 27 28  1  0  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000591

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9.16-26H.10H2/b2-1+/t16-.17-.18+.19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=HSTZMXCBWJGKHG-CUYWLFDKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.06395083402471

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
390.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O8

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
1.134322793

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
390.3839

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.720117631170218

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
99.59989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
piceid

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
390.38

>  <empirical_formula>
C20H22O8

>  <atomic_composition_%w>
C (61.53%) - H (5.68%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
169.79

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
139.84

>  <molecular_polarizability>
38.96

>  <molecular_polarizability_avg>
40.17

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.13
1.00	1.13
2.00	1.13
3.00	1.13
4.00	1.13
5.00	1.13
6.00	1.13
7.00	1.13
8.00	1.10
9.00	0.85
10.00	-0.23
11.00	-1.91
12.00	-3.22
13.00	-4.33
14.00	-6.08

>  <Balaba_index>
1.39

>  <Harary_index>
104.81

>  <hyper_Wiener_index>
10142

>  <Platt_index>
114

>  <Randic_index>
15.08

>  <Szeged_index>
3435

>  <Wiener_index>
2253

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
514.23

>  <Accessible_Surface_Area>
543.37

>  <ASA_positive>
380.41

>  <ASA_negative>
162.97

>  <ASA_hydrophobic>
348.63

>  <ASA_polar>
194.74

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.60
10.00	-1.55
11.00	-2.01
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.08

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.08
9.00	16.56
10.00	17.59
11.00	18.01
12.00	18.42
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.92
9.00	5.44
10.00	4.41
11.00	3.99
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
99.60

>  <resonant_structures>
2

>  <number_of_bonds>
52

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
113.43

>  <maximal_proj_radius>
9.35

>  <minimal_proj_area>
46.99

>  <minimal_proj_radius>
5.22

$$$$
445154
  Mrv0541 05091614042D          

 17 18  0  0  0  0            999 V2000
    4.5079   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000592

>  <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9.15-17H/b2-1+

>  <INCHI_KEY>
InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.541265781773063

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
228.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O3

>  <JCHEM_IUPAC>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.4023908863333325

>  <ALOGPS_LOGS>
-3.52

>  <JCHEM_MASS>
228.2433

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.628094559528252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.993489164415603

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678025720766969

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
67.45550000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
resveratrol

>  <IUPAC_name>
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1.3-diol

>  <mass>
228.24

>  <empirical_formula>
C14H12O3

>  <atomic_composition_%w>
C (73.67%) - H (5.3%) - O (21.03%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
48.20

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
3.40

>  <topological_PSA>
60.69

>  <molecular_polarizability>
25.32

>  <molecular_polarizability_avg>
24.54

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1

>  <logD>
0.00	3.40
1.00	3.40
2.00	3.40
3.00	3.40
4.00	3.40
5.00	3.40
6.00	3.40
7.00	3.40
8.00	3.36
9.00	3.05
10.00	1.82
11.00	-0.27
12.00	-2.12
13.00	-3.01
14.00	-3.22

>  <Balaba_index>
1.67

>  <Harary_index>
49.73

>  <hyper_Wiener_index>
1958

>  <Platt_index>
48

>  <Randic_index>
8.13

>  <Szeged_index>
902

>  <Wiener_index>
582

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
308.41

>  <Accessible_Surface_Area>
419.54

>  <ASA_positive>
265.59

>  <ASA_negative>
153.96

>  <ASA_hydrophobic>
290.63

>  <ASA_polar>
128.91

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.13
9.00	-0.82
10.00	-2.03
11.00	-2.80
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.10
9.00	6.67
10.00	7.83
11.00	8.67
12.00	8.96
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.90
9.00	2.33
10.00	1.17
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
67.46

>  <resonant_structures>
2

>  <number_of_bonds>
30

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
29

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;1;1;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.75

>  <maximal_proj_radius>
7.26

>  <minimal_proj_area>
31.61

>  <minimal_proj_radius>
4.06

$$$$
5281718
  Mrv0541 05091614052D          

 28 30  0  0  1  0            999 V2000
    4.5080   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -2.6029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -2.6029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
 10  3  1  6  0  0  0
 13  4  1  1  0  0  0
  4 15  1  0  0  0  0
 12  5  1  6  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000593

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9.16-26H.10H2/b2-1+/t16-.17-.18+.19-.20-/m1/s1

>  <INCHI_KEY>
InChIKey=HSTZMXCBWJGKHG-CUYWLFDKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.94384635924189

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
390.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O8

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
1.134322793

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
390.3839

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.720117631170218

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
99.59990000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.66e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
piceid

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
390.38

>  <empirical_formula>
C20H22O8

>  <atomic_composition_%w>
C (61.53%) - H (5.68%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
174.10

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
139.84

>  <molecular_polarizability>
38.96

>  <molecular_polarizability_avg>
39.94

>  <rotatable_bonds>
5

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	1.13
1.00	1.13
2.00	1.13
3.00	1.13
4.00	1.13
5.00	1.13
6.00	1.13
7.00	1.13
8.00	1.10
9.00	0.85
10.00	-0.23
11.00	-1.91
12.00	-3.22
13.00	-4.33
14.00	-6.08

>  <Balaba_index>
1.39

>  <Harary_index>
104.81

>  <hyper_Wiener_index>
10142

>  <Platt_index>
84

>  <Randic_index>
13.37

>  <Szeged_index>
3435

>  <Wiener_index>
2253

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
514.47

>  <Accessible_Surface_Area>
569.16

>  <ASA_positive>
396.00

>  <ASA_negative>
173.16

>  <ASA_hydrophobic>
357.40

>  <ASA_polar>
211.76

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.60
10.00	-1.55
11.00	-2.01
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.08

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.08
9.00	16.56
10.00	17.59
11.00	18.01
12.00	18.42
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.92
9.00	5.44
10.00	4.41
11.00	3.99
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
99.60

>  <resonant_structures>
2

>  <number_of_bonds>
52

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
113.58

>  <maximal_proj_radius>
8.49

>  <minimal_proj_area>
55.56

>  <minimal_proj_radius>
6.20

$$$$
11646293
  Mrv0541 05091614062D          

 26 27  0  0  1  0            999 V2000
    2.3645    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  ISO  3   9  13  10  13  11  13
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000594

>  <SMILES>
COC1=C(O)C=CC([13CH2][C@@H](CO)[C@H]([13CH2]O)[13CH2]C2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6.9-10.15-16.21-24H.7-8.11-12H2.1-2H3/t15-.16-/m0/s1/i7+1.8+1.11+1

>  <INCHI_KEY>
InChIKey=PUETUDUXMCLALY-AXUFJWGNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.59374397598089

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
365.183003078

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H26O6

>  <JCHEM_IUPAC>
(2S.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)(Â¹Â³C)methyl](1-Â¹Â³C)butane-1.4-diol

>  <ALOGPS_LOGP>
2.05

>  <JCHEM_LOGP>
2.332861082666667

>  <ALOGPS_LOGS>
-4.48

>  <JCHEM_MASS>
365.3948

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.565252733196138

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.963198441804694

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091933503647

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
99.287

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.20e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)(Â¹Â³C)methyl](1-Â¹Â³C)butane-1.4-diol

>  <IUPAC_name>
(2S.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)(¹³C)methyl](1-¹³C)butane-1.4-diol

>  <mass>
365.39

>  <empirical_formula>
C20H26O6

>  <atomic_composition_%w>
C (66.56%) - H (7.17%) - O (26.27%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
111.81

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.33

>  <topological_PSA>
99.38

>  <molecular_polarizability>
38.32

>  <molecular_polarizability_avg>
38.59

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=C(O)C=CC([13CH2][C@@H](CO)[C@H]([13CH2]O)[13CH2]C2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	2.33
1.00	2.33
2.00	2.33
3.00	2.33
4.00	2.33
5.00	2.33
6.00	2.33
7.00	2.33
8.00	2.33
9.00	2.29
10.00	1.96
11.00	0.74
12.00	-0.90
13.00	-1.86
14.00	-2.08

>  <Balaba_index>
1.89

>  <Harary_index>
93.43

>  <hyper_Wiener_index>
7381

>  <Platt_index>
72

>  <Randic_index>
12.52

>  <Szeged_index>
2449

>  <Wiener_index>
1793

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
560.93

>  <Accessible_Surface_Area>
585.40

>  <ASA_positive>
462.16

>  <ASA_negative>
123.24

>  <ASA_hydrophobic>
428.90

>  <ASA_polar>
156.49

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.15
10.00	-0.87
11.00	-1.76
12.00	-1.97
13.00	-2.01
14.00	-2.08

>  <isoelectric_point>
3.80

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.10
10.00	12.70
11.00	13.69
12.00	13.96
13.00	14.00
14.00	14.07

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.90
10.00	3.30
11.00	2.31
12.00	2.04
13.00	2.00
14.00	1.93

>  <refractivity>
99.29

>  <resonant_structures>
1

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
52

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
96.74

>  <maximal_proj_radius>
7.83

>  <minimal_proj_area>
59.66

>  <minimal_proj_radius>
5.03

$$$$
119205
  Mrv0541 05091614072D          

 26 28  0  0  1  0            999 V2000
    5.4012    2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8137    1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000595

>  <SMILES>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6.9-10.14-15.21-22H.7-8.11H2.1-2H3/t14-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=MATGKVZWFZHCLI-LSDHHAIUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.59669589112048

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
358.141638436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O6

>  <JCHEM_IUPAC>
(3R.4R)-3.4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.79

>  <JCHEM_LOGP>
3.2917825110000005

>  <ALOGPS_LOGS>
-4.47

>  <JCHEM_MASS>
358.3851

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.246760875760991

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.644700805894656

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.5896887507776425

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
95.6344

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.21e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
matairesinol

>  <IUPAC_name>
(3R.4R)-3.4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
358.39

>  <empirical_formula>
C20H22O6

>  <atomic_composition_%w>
C (67.03%) - H (6.19%) - O (26.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.83

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
3.29

>  <topological_PSA>
85.22

>  <molecular_polarizability>
37.28

>  <molecular_polarizability_avg>
37.60

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	3.29
1.00	3.29
2.00	3.29
3.00	3.29
4.00	3.29
5.00	3.29
6.00	3.29
7.00	3.29
8.00	3.28
9.00	3.20
10.00	2.64
11.00	1.17
12.00	-0.34
13.00	-0.97
14.00	-1.06

>  <Balaba_index>
1.54

>  <Harary_index>
95.20

>  <hyper_Wiener_index>
7281

>  <Platt_index>
78

>  <Randic_index>
12.51

>  <Szeged_index>
2487

>  <Wiener_index>
1774

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
525.00

>  <Accessible_Surface_Area>
579.36

>  <ASA_positive>
433.17

>  <ASA_negative>
146.19

>  <ASA_hydrophobic>
450.21

>  <ASA_polar>
129.16

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.29
10.00	-1.22
11.00	-1.88
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.02
9.00	10.20
10.00	11.06
11.00	11.84
12.00	11.98
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.80
10.00	0.94
11.00	0.16
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
95.63

>  <resonant_structures>
3

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
48

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
106.48

>  <maximal_proj_radius>
8.76

>  <minimal_proj_area>
43.89

>  <minimal_proj_radius>
4.28

$$$$
332427
  Mrv0541 05091614102D          

 26 28  0  0  1  0            999 V2000
    3.1260   -0.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8586    0.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486    4.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -0.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2060    0.5448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935   -0.7247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000596

>  <SMILES>
COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6.8-9.14-15.20-23H.7.10-11H2.1-2H3/t14-.15-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=MHXCIKYXNYCMHY-AUSJPIAWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.66154841969898

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
360.1572885

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O6

>  <JCHEM_IUPAC>
4-[(2S.3R.4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

>  <ALOGPS_LOGP>
2.16

>  <JCHEM_LOGP>
2.3053103150000007

>  <ALOGPS_LOGS>
-4.24

>  <JCHEM_MASS>
360.401

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.423199215868431

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.751300076356026

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877037087

>  <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

>  <JCHEM_REFRACTIVITY>
97.1936

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.05e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(2S.3R.4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

>  <IUPAC_name>
4-[(2S.3R.4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

>  <mass>
360.40

>  <empirical_formula>
C20H24O6

>  <atomic_composition_%w>
C (66.65%) - H (6.71%) - O (26.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.13

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.31

>  <topological_PSA>
88.38

>  <molecular_polarizability>
37.74

>  <molecular_polarizability_avg>
38.66

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(C[C@H]2CO[C@@H]([C@H]2CO)C2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	2.31
1.00	2.31
2.00	2.31
3.00	2.31
4.00	2.31
5.00	2.31
6.00	2.31
7.00	2.30
8.00	2.30
9.00	2.23
10.00	1.77
11.00	0.42
12.00	-1.15
13.00	-1.92
14.00	-2.08

>  <Balaba_index>
1.57

>  <Harary_index>
96.08

>  <hyper_Wiener_index>
7133

>  <Platt_index>
78

>  <Randic_index>
12.57

>  <Szeged_index>
2543

>  <Wiener_index>
1750

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
535.83

>  <Accessible_Surface_Area>
589.45

>  <ASA_positive>
455.84

>  <ASA_negative>
133.60

>  <ASA_hydrophobic>
452.01

>  <ASA_polar>
137.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.99
11.00	-1.79
12.00	-1.98
13.00	-2.00
14.00	-2.04

>  <isoelectric_point>
3.51

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.16
10.00	12.90
11.00	13.77
12.00	13.97
13.00	14.00
14.00	14.04

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.98
9.00	2.84
10.00	2.10
11.00	1.23
12.00	1.03
13.00	1.00
14.00	0.96

>  <refractivity>
97.19

>  <resonant_structures>
1

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
104.46

>  <maximal_proj_radius>
8.60

>  <minimal_proj_area>
48.87

>  <minimal_proj_radius>
5.34

$$$$
73399
  Mrv0541 05091614122D          

 28 31  0  0  1  0            999 V2000
    3.8411    0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728    0.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -3.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.4418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1106   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260    0.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8913   -0.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3260   -0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -2.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    1.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -1.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000597

>  <SMILES>
[H][C@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8.13-14.19-22H.9-10H2.1-2H3/t13-.14-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=HGXBRUKMWQGOIE-AFHBHXEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.87973600109892

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
358.141638436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O6

>  <JCHEM_IUPAC>
4-[(1S.3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2-methoxyphenol

>  <ALOGPS_LOGP>
2.31

>  <JCHEM_LOGP>
2.277759547333333

>  <ALOGPS_LOGS>
-4.06

>  <JCHEM_MASS>
358.3851

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.211776789346294

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893932

>  <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

>  <JCHEM_REFRACTIVITY>
95.1002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.09e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(1S.3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2-methoxyphenol

>  <IUPAC_name>
4-[(1S.3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2-methoxyphenol

>  <mass>
358.39

>  <empirical_formula>
C20H22O6

>  <atomic_composition_%w>
C (67.03%) - H (6.19%) - O (26.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
107.41

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.28

>  <topological_PSA>
77.38

>  <molecular_polarizability>
37.16

>  <molecular_polarizability_avg>
37.88

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	2.28
1.00	2.28
2.00	2.28
3.00	2.28
4.00	2.28
5.00	2.28
6.00	2.28
7.00	2.28
8.00	2.27
9.00	2.18
10.00	1.59
11.00	0.10
12.00	-1.39
13.00	-1.98
14.00	-2.07

>  <Balaba_index>
1.19

>  <Harary_index>
98.69

>  <hyper_Wiener_index>
6890

>  <Platt_index>
96

>  <Randic_index>
13.34

>  <Szeged_index>
2660

>  <Wiener_index>
1708

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
513.91

>  <Accessible_Surface_Area>
587.93

>  <ASA_positive>
454.89

>  <ASA_negative>
133.04

>  <ASA_hydrophobic>
467.54

>  <ASA_polar>
120.39

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-1.26
11.00	-1.89
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.91

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.22
10.00	13.10
11.00	13.85
12.00	13.98
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.78
10.00	0.90
11.00	0.15
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
95.10

>  <resonant_structures>
1

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
48

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
109.15

>  <maximal_proj_radius>
8.87

>  <minimal_proj_area>
44.08

>  <minimal_proj_radius>
4.56

$$$$
100067
  Mrv0541 05091614142D          

 30 33  0  0  1  0            999 V2000
    3.8411   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3728   -0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    3.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    3.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -3.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -2.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -3.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695   -1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -3.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000598

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8.13-14.21-24H.9-10H2.1-4H3

>  <INCHI_KEY>
InChIKey=KOWMJRJXZMEZLD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.65453265910743

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
418.162767808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H26O8

>  <JCHEM_IUPAC>
4-[4-(4-hydroxy-3.5-dimethoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2.6-dimethoxyphenol

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
1.9624170159999994

>  <ALOGPS_LOGS>
-3.94

>  <JCHEM_MASS>
418.437

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.60402888358133

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.001968892253409

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7414184111188917

>  <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

>  <JCHEM_REFRACTIVITY>
108.02659999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.79e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
syringaresinol

>  <IUPAC_name>
4-[4-(4-hydroxy-3.5-dimethoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2.6-dimethoxyphenol

>  <mass>
418.44

>  <empirical_formula>
C22H26O8

>  <atomic_composition_%w>
C (63.15%) - H (6.26%) - O (30.59%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
152.97

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
2

>  <logP>
1.96

>  <topological_PSA>
95.84

>  <molecular_polarizability>
42.25

>  <molecular_polarizability_avg>
43.65

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1

>  <logD>
0.00	1.96
1.00	1.96
2.00	1.96
3.00	1.96
4.00	1.96
5.00	1.96
6.00	1.96
7.00	1.96
8.00	1.92
9.00	1.61
10.00	0.44
11.00	-1.18
12.00	-2.10
13.00	-2.29
14.00	-2.31

>  <Balaba_index>
1.30

>  <Harary_index>
122.11

>  <hyper_Wiener_index>
10559

>  <Platt_index>
96

>  <Randic_index>
14.52

>  <Szeged_index>
3798

>  <Wiener_index>
2470

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
607.11

>  <Accessible_Surface_Area>
687.29

>  <ASA_positive>
560.05

>  <ASA_negative>
127.24

>  <ASA_hydrophobic>
548.29

>  <ASA_polar>
138.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.11
9.00	-0.70
10.00	-1.62
11.00	-1.95
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.68

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.09
9.00	16.66
10.00	17.67
11.00	17.96
12.00	18.00
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.91
9.00	1.34
10.00	0.33
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
108.03

>  <resonant_structures>
1

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
56

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
110.64

>  <maximal_proj_radius>
8.69

>  <minimal_proj_area>
58.48

>  <minimal_proj_radius>
6.30

$$$$
160521
  Mrv0541 05091614152D          

 26 28  0  0  1  0            999 V2000
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    2.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    0.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  6  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000599

>  <SMILES>
COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4.6-8.13.15.20-24H.5.9-10H2.1-2H3/t13-.15-.20-/m0/s1

>  <INCHI_KEY>
InChIKey=OGFXBIXJCWAUCH-KPHUOKFYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.897565548955825

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
360.1572885

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O6

>  <JCHEM_IUPAC>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <ALOGPS_LOGP>
1.79

>  <JCHEM_LOGP>
1.780438335666667

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
360.401

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.460471755201329

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.83820407739868

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.603686461041046

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
97.8726

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.74e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <IUPAC_name>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <mass>
360.40

>  <empirical_formula>
C20H24O6

>  <atomic_composition_%w>
C (66.65%) - H (6.71%) - O (26.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
127.57

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.78

>  <topological_PSA>
99.38

>  <molecular_polarizability>
37.59

>  <molecular_polarizability_avg>
37.90

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC2=C(C=C1O)[C@@H]([C@@H](CO)[C@H](CO)C2)C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	1.78
1.00	1.78
2.00	1.78
3.00	1.78
4.00	1.78
5.00	1.78
6.00	1.78
7.00	1.78
8.00	1.77
9.00	1.72
10.00	1.31
11.00	0.00
12.00	-1.61
13.00	-2.44
14.00	-2.63

>  <Balaba_index>
1.85

>  <Harary_index>
101.39

>  <hyper_Wiener_index>
5133

>  <Platt_index>
80

>  <Randic_index>
12.53

>  <Szeged_index>
2676

>  <Wiener_index>
1509

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
530.51

>  <Accessible_Surface_Area>
559.47

>  <ASA_positive>
447.72

>  <ASA_negative>
111.75

>  <ASA_hydrophobic>
404.27

>  <ASA_polar>
155.20

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.96
11.00	-1.79
12.00	-1.98
13.00	-2.01
14.00	-2.09

>  <isoelectric_point>
3.74

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.13
10.00	12.83
11.00	13.75
12.00	13.97
13.00	14.00
14.00	14.07

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.87
10.00	3.17
11.00	2.25
12.00	2.03
13.00	2.00
14.00	1.93

>  <refractivity>
97.87

>  <resonant_structures>
1

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;2;2;0;0;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
91.08

>  <maximal_proj_radius>
6.55

>  <minimal_proj_area>
67.27

>  <minimal_proj_radius>
6.20

$$$$
64981
  Mrv0541 05091614162D          

 27 29  0  0  1  0            999 V2000
    5.4012    2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    2.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8137    1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433   -1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000600

>  <SMILES>
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7.10-11.15-16.22H.8-9.12H2.1-3H3/t15-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=NQWVSMVXKMHKTF-JKSUJKDBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.842035997171024

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
372.1572885

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O6

>  <JCHEM_IUPAC>
(3R.4R)-4-[(3.4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
3.20

>  <JCHEM_LOGP>
3.4376765669999996

>  <ALOGPS_LOGS>
-4.54

>  <JCHEM_MASS>
372.4117

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.945546155194782

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.414892891268763

>  <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

>  <JCHEM_REFRACTIVITY>
100.11669999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.06e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-4-[(3.4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-4-[(3.4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
372.41

>  <empirical_formula>
C21H24O6

>  <atomic_composition_%w>
C (67.73%) - H (6.5%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
98.52

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
1

>  <logP>
3.44

>  <topological_PSA>
74.22

>  <molecular_polarizability>
39.18

>  <molecular_polarizability_avg>
39.84

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1

>  <logD>
0.00	3.44
1.00	3.44
2.00	3.44
3.00	3.44
4.00	3.44
5.00	3.44
6.00	3.44
7.00	3.44
8.00	3.43
9.00	3.39
10.00	3.11
11.00	2.38
12.00	1.62
13.00	1.31
14.00	1.26

>  <Balaba_index>
1.49

>  <Harary_index>
100.26

>  <hyper_Wiener_index>
8403

>  <Platt_index>
80

>  <Randic_index>
13.05

>  <Szeged_index>
2775

>  <Wiener_index>
1981

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
561.81

>  <Accessible_Surface_Area>
651.92

>  <ASA_positive>
509.70

>  <ASA_negative>
142.22

>  <ASA_hydrophobic>
545.30

>  <ASA_polar>
106.62

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.10
10.00	-0.53
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.85

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.01
9.00	10.10
10.00	10.53
11.00	10.92
12.00	10.99
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.47
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
100.12

>  <resonant_structures>
3

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
104.80

>  <maximal_proj_radius>
9.32

>  <minimal_proj_area>
44.87

>  <minimal_proj_radius>
4.27

$$$$
452855
  Mrv0541 05091614172D          

 28 30  0  0  1  0            999 V2000
    5.9391    0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9023   -3.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    3.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -3.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333    0.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0458   -0.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1853    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0458   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    2.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7759    4.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000601

>  <SMILES>
COC1=C(O)C=CC(C[C@]2(O)[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15.24)11-14-4-6-16(22)18(10-14)26-2/h4-7.9-10.15.22.24H.8.11-12H2.1-3H3/t15-.21-/m0/s1

>  <INCHI_KEY>
InChIKey=YFVZKLQNMNKWSB-BTYIYWSLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.48852331407494

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
388.152203122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O7

>  <JCHEM_IUPAC>
(3S.4S)-4-[(3.4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.60

>  <JCHEM_LOGP>
2.5759007109999996

>  <ALOGPS_LOGS>
-4.05

>  <JCHEM_MASS>
388.4111

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.032142988733847

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.939412131580635

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.1112111780153855

>  <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

>  <JCHEM_REFRACTIVITY>
101.5719

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
3.47e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S.4S)-4-[(3.4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3S.4S)-4-[(3.4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
388.41

>  <empirical_formula>
C21H24O7

>  <atomic_composition_%w>
C (64.94%) - H (6.23%) - O (28.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
152.96

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.58

>  <topological_PSA>
94.45

>  <molecular_polarizability>
39.83

>  <molecular_polarizability_avg>
40.49

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=CC(C[C@]2(O)[C@@H](CC3=CC(OC)=C(OC)C=C3)COC2=O)=C1

>  <logD>
0.00	2.58
1.00	2.58
2.00	2.58
3.00	2.58
4.00	2.58
5.00	2.58
6.00	2.58
7.00	2.58
8.00	2.57
9.00	2.53
10.00	2.24
11.00	1.47
12.00	0.47
13.00	-0.57
14.00	-1.54

>  <Balaba_index>
1.50

>  <Harary_index>
107.57

>  <hyper_Wiener_index>
8846

>  <Platt_index>
86

>  <Randic_index>
13.41

>  <Szeged_index>
2943

>  <Wiener_index>
2112

>  <Wiener_polarity>
47

>  <vdwaals_surface_area>
573.85

>  <Accessible_Surface_Area>
639.96

>  <ASA_positive>
505.73

>  <ASA_negative>
134.23

>  <ASA_hydrophobic>
519.82

>  <ASA_polar>
120.13

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.10
10.00	-0.54
11.00	-1.01
12.00	-1.48
13.00	-1.90
14.00	-1.99

>  <isoelectric_point>
3.06

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.10
10.00	12.54
11.00	13.00
12.00	13.47
13.00	13.90
14.00	13.99

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.90
10.00	1.46
11.00	1.00
12.00	0.53
13.00	0.10
14.00	0.01

>  <refractivity>
101.57

>  <resonant_structures>
3

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
105.47

>  <maximal_proj_radius>
9.26

>  <minimal_proj_area>
47.07

>  <minimal_proj_radius>
4.51

$$$$
332425
  Mrv0541 05091614182D          

 30 33  0  0  1  0            999 V2000
    3.8411    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    0.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    3.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -3.2944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    3.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166   -3.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    0.5787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1107   -0.2464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3261    0.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913   -0.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3261   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091    2.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6602   -2.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272    3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582   -4.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -0.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000602

>  <SMILES>
[H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8.13-14.20-23H.9-10H2.1-3H3/t13-.14-.20+.21?/m0/s1

>  <INCHI_KEY>
InChIKey=VJOBNGRIBLNUKN-ITZZLVQVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.657181992697886

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
388.152203122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H24O7

>  <JCHEM_IUPAC>
4-[(3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2.6-dimethoxyphenol

>  <ALOGPS_LOGP>
2.26

>  <JCHEM_LOGP>
2.120088281666667

>  <ALOGPS_LOGS>
-3.99

>  <JCHEM_MASS>
388.4111

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.006525167723106

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.207220513876575

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.771364240106585

>  <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

>  <JCHEM_REFRACTIVITY>
101.56339999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.95e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2.6-dimethoxyphenol

>  <IUPAC_name>
4-[(3aR.4S.6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-1-yl]-2.6-dimethoxyphenol

>  <mass>
388.41

>  <empirical_formula>
C21H24O7

>  <atomic_composition_%w>
C (64.94%) - H (6.23%) - O (28.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
116.31

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.12

>  <topological_PSA>
86.61

>  <molecular_polarizability>
39.70

>  <molecular_polarizability_avg>
40.66

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	2.12
1.00	2.12
2.00	2.12
3.00	2.12
4.00	2.12
5.00	2.12
6.00	2.12
7.00	2.12
8.00	2.09
9.00	1.90
10.00	1.01
11.00	-0.54
12.00	-1.75
13.00	-2.14
14.00	-2.19

>  <Balaba_index>
1.36

>  <Harary_index>
110.23

>  <hyper_Wiener_index>
8568

>  <Platt_index>
102

>  <Randic_index>
14.28

>  <Szeged_index>
3193

>  <Wiener_index>
2065

>  <Wiener_polarity>
49

>  <vdwaals_surface_area>
559.70

>  <Accessible_Surface_Area>
642.69

>  <ASA_positive>
511.23

>  <ASA_negative>
131.46

>  <ASA_hydrophobic>
515.13

>  <ASA_polar>
127.56

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.49
10.00	-1.41
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.78

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.01
8.00	14.06
9.00	14.44
10.00	15.38
11.00	15.91
12.00	15.99
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.56
10.00	0.62
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
101.56

>  <resonant_structures>
1

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
112.21

>  <maximal_proj_radius>
8.53

>  <minimal_proj_area>
53.38

>  <minimal_proj_radius>
5.07

$$$$
442831
  Mrv0541 05091614192D          

 31 34  0  0  1  0            999 V2000
    2.6852   -0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    1.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    3.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1460   -3.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -3.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9548    0.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9548   -0.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1701    0.6659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7354   -0.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7354    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990   -1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552   -2.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    2.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -4.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   -1.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  9  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 30  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  6  0  0  0
 11 15  1  6  0  0  0
 12 16  1  6  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000603

>  <SMILES>
[H][C@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@]1(CO[C@@H]2C1=CC(OC)=C(O)C=C1)OC(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-12(23)30-22-11-29-20(13-4-6-16(24)18(8-13)26-2)15(22)10-28-21(22)14-5-7-17(25)19(9-14)27-3/h4-9.15.20-21.24-25H.10-11H2.1-3H3/t15-.20-.21-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=NATDFORNCKZPCI-FPHUIIFBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.15524997692237

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
416.147117744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O8

>  <JCHEM_IUPAC>
(1S.3aS.4R.6aR)-1.4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-3a-yl acetate

>  <ALOGPS_LOGP>
2.53

>  <JCHEM_LOGP>
2.168876266666666

>  <ALOGPS_LOGS>
-3.72

>  <JCHEM_MASS>
416.4212

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.210536917701788

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.608473826521905

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8192924754612103

>  <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

>  <JCHEM_REFRACTIVITY>
105.1328

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
7.88e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1S.3aS.4R.6aR)-1.4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3.4-c]furan-3a-yl acetate

>  <IUPAC_name>
(1S.3aS.4R.6aR)-1.4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3.4-c]furan-3a-yl acetate

>  <mass>
416.42

>  <empirical_formula>
C22H24O8

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
140.01

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.17

>  <topological_PSA>
103.68

>  <molecular_polarizability>
41.66

>  <molecular_polarizability_avg>
42.08

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC(OC)=C(O)C=C3)[C@]1(CO[C@@H]2C1=CC(OC)=C(O)C=C1)OC(C)=O

>  <logD>
0.00	2.17
1.00	2.17
2.00	2.17
3.00	2.17
4.00	2.17
5.00	2.17
6.00	2.17
7.00	2.17
8.00	2.16
9.00	2.07
10.00	1.48
11.00	-0.01
12.00	-1.50
13.00	-2.09
14.00	-2.18

>  <Balaba_index>
1.39

>  <Harary_index>
124.31

>  <hyper_Wiener_index>
9286

>  <Platt_index>
104

>  <Randic_index>
14.75

>  <Szeged_index>
3467

>  <Wiener_index>
2335

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
589.86

>  <Accessible_Surface_Area>
586.39

>  <ASA_positive>
445.45

>  <ASA_negative>
140.95

>  <ASA_hydrophobic>
448.32

>  <ASA_polar>
138.07

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-1.26
11.00	-1.89
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.90

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.02
9.00	14.22
10.00	15.10
11.00	15.85
12.00	15.98
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.78
10.00	0.90
11.00	0.15
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
105.13

>  <resonant_structures>
3

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
54

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
114.31

>  <maximal_proj_radius>
8.38

>  <minimal_proj_area>
47.50

>  <minimal_proj_radius>
4.65

$$$$
164475
  Mrv0541 05091614202D          

 38 39  0  0  1  0            999 V2000
   10.1239    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1239    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    5.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    6.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    7.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    8.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3009    3.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8383    3.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1239    3.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8383    4.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4093    3.9683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5864    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093    4.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5528    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    6.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    7.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
 15  2  1  1  0  0  0
 16  3  1  6  0  0  0
 18  4  1  1  0  0  0
 21  5  1  6  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  8 24  1  0  0  0  0
  9 31  1  0  0  0  0
  9 37  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  1  0  0  0  0
 11 36  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  6  0  0  0
 14 19  1  0  0  0  0
 14 22  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  6  0  0  0
 18 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000604

>  <SMILES>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H26O6.C6H12O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2;7-1-2-3(8)4(9)5(10)6(11)12-2/h3-6.9-10.15-16.21-24H.7-8.11-12H2.1-2H3;2-11H.1H2/t15-.16-;2-.3-.4+.5-.6-/m01/s1

>  <INCHI_KEY>
InChIKey=MJYQFWSXKFLTAY-OVEQLNGDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.593743975980864

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
542.23632668

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H38O12

>  <JCHEM_IUPAC>
(2R.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol; (2R.3R.4S.5S.6R)-6-(hydroxymethyl)oxane-2.3.4.5-tetrol

>  <JCHEM_LOGP>
2.332861082666667

>  <JCHEM_MASS>
542.5727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.565252733196138

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.963198441804694

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091933503647

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
99.287

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol; glucoside

>  <IUPAC_name>
(2R.3R)-2.3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol; (2R.3R.4S.5S.6R)-6-(hydroxymethyl)oxane-2.3.4.5-tetrol

>  <mass>
542.57

>  <empirical_formula>
C26H38O12

>  <atomic_composition_%w>
C (57.56%) - H (7.06%) - O (35.39%)

>  <formal_charge>
0

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.33

>  <topological_PSA>
99.38

>  <molecular_polarizability>
38.32

>  <molecular_polarizability_avg>
38.59

>  <rotatable_bonds>
10

>  <SMILES_format>
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	2.33
1.00	2.33
2.00	2.33
3.00	2.33
4.00	2.33
5.00	2.33
6.00	2.33
7.00	2.33
8.00	2.33
9.00	2.29
10.00	1.96
11.00	0.74
12.00	-0.90
13.00	-1.86
14.00	-2.08

>  <Balaba_index>
?

>  <Harary_index>
?

>  <hyper_Wiener_index>
?

>  <Platt_index>
106

>  <Randic_index>
18.09

>  <Szeged_index>
2738

>  <Wiener_index>
?

>  <Wiener_polarity>
?

>  <vdwaals_surface_area>
560.93

>  <Accessible_Surface_Area>
585.40

>  <ASA_positive>
462.16

>  <ASA_negative>
123.24

>  <ASA_hydrophobic>
428.90

>  <ASA_polar>
156.49

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.15
10.00	-0.87
11.00	-1.76
12.00	-1.97
13.00	-2.01
14.00	-2.08

>  <isoelectric_point>
3.80

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.10
10.00	12.70
11.00	13.69
12.00	13.96
13.00	14.00
14.00	14.07

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.90
10.00	3.30
11.00	2.31
12.00	2.04
13.00	2.00
14.00	1.93

>  <refractivity>
99.29

>  <resonant_structures>
1

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
76

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

$$$$
72307
  Mrv0541 05091614212D          

 28 33  0  0  1  0            999 V2000
    7.0249    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -0.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3574   -0.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1112    0.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0570   -0.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9456   -1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000605

>  <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6.13-14.19-20H.7-10H2/t13-.14-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=PEYUIKBAABKQKQ-AFHBHXEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.74078496753715

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
354.110338308

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O6

>  <JCHEM_IUPAC>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <ALOGPS_LOGP>
2.25

>  <JCHEM_LOGP>
2.4466996573333337

>  <ALOGPS_LOGS>
-4.20

>  <JCHEM_MASS>
354.3533

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7750497381707224

>  <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

>  <JCHEM_REFRACTIVITY>
89.74580000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.24e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <IUPAC_name>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <mass>
354.35

>  <empirical_formula>
C20H18O6

>  <atomic_composition_%w>
C (67.79%) - H (5.12%) - O (27.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.70

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
2.45

>  <topological_PSA>
55.38

>  <molecular_polarizability>
35.86

>  <molecular_polarizability_avg>
36.74

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.45
8.00	2.45
9.00	2.45
10.00	2.45
11.00	2.45
12.00	2.45
13.00	2.45
14.00	2.45

>  <Balaba_index>
1.00

>  <Harary_index>
101.13

>  <hyper_Wiener_index>
6842

>  <Platt_index>
104

>  <Randic_index>
13.58

>  <Szeged_index>
2732

>  <Wiener_index>
1694

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
471.08

>  <Accessible_Surface_Area>
534.66

>  <ASA_positive>
383.60

>  <ASA_negative>
151.06

>  <ASA_hydrophobic>
393.64

>  <ASA_polar>
141.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
89.75

>  <resonant_structures>
1

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
2

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
44

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
0

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;2;2;1;1;2;2;1;1;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
99.44

>  <maximal_proj_radius>
9.03

>  <minimal_proj_area>
42.33

>  <minimal_proj_radius>
3.96

$$$$
101746
  Mrv0541 05091614232D          

 29 34  0  0  1  0            999 V2000
    7.7373    1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8558   -0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    0.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476    0.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7476   -1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -0.8117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698   -0.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5177    0.6066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8235    0.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7694    0.2710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9302    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6579   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5379   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2525   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2291   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5384   -0.5283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
 11  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000606

>  <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6.13-14.19-20H.7-10H2/t13-.14-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=ZZMNWJVJUKMZJY-AFHBHXEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.63435691582494

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
370.10525293

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O7

>  <JCHEM_IUPAC>
5-[(1S.3aR.4R.6aR)-4-(2H-1.3-benzodioxol-5-yloxy)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <ALOGPS_LOGP>
2.21

>  <JCHEM_LOGP>
2.737558838333333

>  <ALOGPS_LOGS>
-3.56

>  <JCHEM_MASS>
370.3527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7968570256106493

>  <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

>  <JCHEM_REFRACTIVITY>
90.54600000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.02e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1S.3aR.4R.6aR)-4-(2H-1.3-benzodioxol-5-yloxy)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <IUPAC_name>
5-[(1S.3aR.4R.6aR)-4-(2H-1.3-benzodioxol-5-yloxy)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <mass>
370.35

>  <empirical_formula>
C20H18O7

>  <atomic_composition_%w>
C (64.86%) - H (4.9%) - O (30.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
80.68

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
0

>  <logP>
2.74

>  <topological_PSA>
64.61

>  <molecular_polarizability>
36.57

>  <molecular_polarizability_avg>
37.43

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC2=C(OCO2)C=C1

>  <logD>
0.00	2.74
1.00	2.74
2.00	2.74
3.00	2.74
4.00	2.74
5.00	2.74
6.00	2.74
7.00	2.74
8.00	2.74
9.00	2.74
10.00	2.74
11.00	2.74
12.00	2.74
13.00	2.74
14.00	2.74

>  <Balaba_index>
0.93

>  <Harary_index>
104.84

>  <hyper_Wiener_index>
8507

>  <Platt_index>
106

>  <Randic_index>
14.07

>  <Szeged_index>
3061

>  <Wiener_index>
1963

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
485.58

>  <Accessible_Surface_Area>
559.76

>  <ASA_positive>
405.69

>  <ASA_negative>
154.07

>  <ASA_hydrophobic>
407.96

>  <ASA_polar>
151.80

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
90.55

>  <resonant_structures>
1

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
45

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;2;1;2;1;1;1;2;1;2;1;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
92.54

>  <maximal_proj_radius>
8.69

>  <minimal_proj_area>
47.56

>  <minimal_proj_radius>
4.58

$$$$
443019
  Mrv0541 05091614242D          

 29 33  0  0  1  0            999 V2000
    7.1925    1.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -0.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5094    0.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028    0.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -1.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250   -0.0157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9730    0.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2787    0.3199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2246    0.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3855    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222   -0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4222   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6843   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -0.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    1.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
 11  3  1  6  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000607

>  <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7.13-14.19-21H.8-10H2.1H3/t13-.14-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=OJVGWDJIYBTWDS-AFHBHXEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.05185531752286

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
372.120902994

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O7

>  <JCHEM_IUPAC>
4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenol

>  <ALOGPS_LOGP>
2.15

>  <JCHEM_LOGP>
2.653088783333333

>  <ALOGPS_LOGS>
-3.54

>  <JCHEM_MASS>
372.3686

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.277612395629701

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.812399327664122

>  <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

>  <JCHEM_REFRACTIVITY>
93.22320000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenol

>  <IUPAC_name>
4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenol

>  <mass>
372.37

>  <empirical_formula>
C20H20O7

>  <atomic_composition_%w>
C (64.51%) - H (5.41%) - O (30.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
83.85

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
2.65

>  <topological_PSA>
75.61

>  <molecular_polarizability>
37.22

>  <molecular_polarizability_avg>
37.93

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2OC1=CC(OC)=C(O)C=C1

>  <logD>
0.00	2.65
1.00	2.65
2.00	2.65
3.00	2.65
4.00	2.65
5.00	2.65
6.00	2.65
7.00	2.65
8.00	2.65
9.00	2.63
10.00	2.47
11.00	1.87
12.00	1.05
13.00	0.56
14.00	0.46

>  <Balaba_index>
1.13

>  <Harary_index>
103.62

>  <hyper_Wiener_index>
8531

>  <Platt_index>
102

>  <Randic_index>
13.94

>  <Szeged_index>
3023

>  <Wiener_index>
1970

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
506.53

>  <Accessible_Surface_Area>
580.65

>  <ASA_positive>
430.10

>  <ASA_negative>
150.55

>  <ASA_hydrophobic>
440.18

>  <ASA_polar>
140.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.05
10.00	-0.35
11.00	-0.84
12.00	-0.98
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
3.28

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.01
9.00	14.05
10.00	14.35
11.00	14.84
12.00	14.98
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.95
10.00	0.65
11.00	0.16
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
93.22

>  <resonant_structures>
1

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
47

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
3

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
23

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;1;1;0;0;2;2;1;1;1;1;1;1;1;1;2;1;2;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
3

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
96.63

>  <maximal_proj_radius>
8.48

>  <minimal_proj_area>
45.88

>  <minimal_proj_radius>
4.52

$$$$
94672
  Mrv0541 05091614252D          

 30 35  0  0  1  0            999 V2000
    7.0249    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -1.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353    0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8054    0.5635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1112    0.2860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0570    0.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2179    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    1.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    0.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  6  0  0  0
 10 14  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  6  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000608

>  <SMILES>
[H][C@]12CO[C@]([H])(C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5.12-13.19-21H.6-9H2/t12-.13-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=KQRXQIPRDKVZPW-ISZNXKAUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.591100714121765

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
370.10525293

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O7

>  <JCHEM_IUPAC>
6-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <ALOGPS_LOGP>
1.98

>  <JCHEM_LOGP>
2.143134335666667

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
370.3527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.352988645073104

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.775197555621054

>  <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

>  <JCHEM_REFRACTIVITY>
91.72670000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <IUPAC_name>
6-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <mass>
370.35

>  <empirical_formula>
C20H18O7

>  <atomic_composition_%w>
C (64.86%) - H (4.9%) - O (30.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
84.69

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
2.14

>  <topological_PSA>
75.61

>  <molecular_polarizability>
36.50

>  <molecular_polarizability_avg>
37.59

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]12CO[C@]([H])(C3=C(O)C=C4OCOC4=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <logD>
0.00	2.14
1.00	2.14
2.00	2.14
3.00	2.14
4.00	2.14
5.00	2.14
6.00	2.14
7.00	2.14
8.00	2.12
9.00	1.98
10.00	1.42
11.00	0.59
12.00	0.07
13.00	-0.05
14.00	-0.06

>  <Balaba_index>
0.99

>  <Harary_index>
107.46

>  <hyper_Wiener_index>
7456

>  <Platt_index>
114

>  <Randic_index>
14.36

>  <Szeged_index>
2959

>  <Wiener_index>
1844

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
482.14

>  <Accessible_Surface_Area>
535.57

>  <ASA_positive>
398.03

>  <ASA_negative>
137.54

>  <ASA_hydrophobic>
369.86

>  <ASA_polar>
165.70

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-0.82
11.00	-0.98
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.04
9.00	14.31
10.00	14.82
11.00	14.98
12.00	15.00
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.96
9.00	0.69
10.00	0.18
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
91.73

>  <resonant_structures>
1

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
45

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;2;2;1;1;2;2;1;1;0;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
102.04

>  <maximal_proj_radius>
9.06

>  <minimal_proj_area>
42.00

>  <minimal_proj_radius>
4.06

$$$$
PE000609
  Mrv0541 05091614272D          

 60 68  0  0  0  0            999 V2000
    0.2725    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419    3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    5.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    1.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5993   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -2.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274   -1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476   -2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -3.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -4.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9843   -4.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    0.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    0.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    3.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    3.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4217    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7636    1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531   -3.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -4.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -5.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295   -4.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378   -5.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 50  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 58  1  0  0  0  0
 55 56  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000609

>  <SMILES>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5.15-16.22-48H.6-12H2

>  <INCHI_KEY>
InChIKey=IJZGFTCXUSMUHI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
83.98618998290016

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
856.26372322

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C38H48O22

>  <JCHEM_IUPAC>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.02

>  <JCHEM_LOGP>
-3.666605049

>  <ALOGPS_LOGS>
-1.89

>  <JCHEM_MASS>
856.7745

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.313360024007011

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.847409944051382

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

>  <JCHEM_POLAR_SURFACE_AREA>
313.06

>  <JCHEM_REFRACTIVITY>
188.69770000000008

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.11e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
856.77

>  <empirical_formula>
C38H48O22

>  <atomic_composition_%w>
C (53.27%) - H (5.65%) - O (41.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
420.30

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
10

>  <logP>
-3.67

>  <topological_PSA>
313.06

>  <molecular_polarizability>
77.82

>  <molecular_polarizability_avg>
84.04

>  <rotatable_bonds>
11

>  <SMILES_format>
OCC1OC(OCC2OC(OC3=C(C=C4OCOC4=C3)C3OCC4C3COC4C3=CC=C4OCOC4=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-3.67
1.00	-3.67
2.00	-3.67
3.00	-3.67
4.00	-3.67
5.00	-3.67
6.00	-3.67
7.00	-3.67
8.00	-3.67
9.00	-3.67
10.00	-3.67
11.00	-3.73
12.00	-4.18
13.00	-6.23
14.00	-10.55

>  <Balaba_index>
0.84

>  <Harary_index>
332.50

>  <hyper_Wiener_index>
95747

>  <Platt_index>
204

>  <Randic_index>
28.95

>  <Szeged_index>
23516

>  <Wiener_index>
15604

>  <Wiener_polarity>
113

>  <vdwaals_surface_area>
1098.53

>  <Accessible_Surface_Area>
957.17

>  <ASA_positive>
719.91

>  <ASA_negative>
237.26

>  <ASA_hydrophobic>
580.98

>  <ASA_polar>
376.18

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.03
11.00	-0.25
12.00	-1.52
13.00	-4.15
14.00	-6.71

>  <isoelectric_point>
4.56

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.00
6.00	44.00
7.00	44.00
8.00	44.00
9.00	44.00
10.00	44.01
11.00	44.14
12.00	45.00
13.00	47.25
14.00	49.40

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.00
9.00	10.00
10.00	9.99
11.00	9.86
12.00	9.00
13.00	6.75
14.00	4.60

>  <refractivity>
188.70

>  <resonant_structures>
1

>  <number_of_bonds>
116

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
56

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
47

>  <number_of_atoms>
108

>  <aliphatic_atoms>
48

>  <aliphatic_rings>
7

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
7

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
9

>  <C_rings>
2

>  <atom_in_ring>
44

>  <number_of_rings>
9

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;2;1;1;1;2;1;1;1;1;2;2;1;1;1;1;0;1;1;0;1;1;0;1;1;0;0;1;1;0;0;1;1;0;1;1;0;0;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
5

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
7

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
19

>  <stereogenic_tetrahedral_atoms>
19

>  <maximal_proj_area>
185.23

>  <maximal_proj_radius>
11.43

>  <minimal_proj_area>
115.36

>  <minimal_proj_radius>
8.58

$$$$
PE000610
  Mrv0541 05091614282D          

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    0.8576    4.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    3.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    3.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9476   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    0.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -2.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   -3.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 26  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000610

>  <SMILES>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5.14-15.21-39H.6-11H2

>  <INCHI_KEY>
InChIKey=YIGQNWGFLQZODP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.5245401512516

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
694.21089979

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C32H38O17

>  <JCHEM_IUPAC>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-0.29

>  <JCHEM_LOGP>
-1.8957694033333334

>  <ALOGPS_LOGS>
-2.37

>  <JCHEM_MASS>
694.6339

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.428121564874115

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.905290325912652

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

>  <JCHEM_POLAR_SURFACE_AREA>
233.90999999999997

>  <JCHEM_REFRACTIVITY>
156.2844

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.94e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-({[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3.4.5-triol

>  <mass>
694.63

>  <empirical_formula>
C32H38O17

>  <atomic_composition_%w>
C (55.33%) - H (5.51%) - O (39.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
357.17

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
7

>  <logP>
-1.90

>  <topological_PSA>
233.91

>  <molecular_polarizability>
64.03

>  <molecular_polarizability_avg>
68.83

>  <rotatable_bonds>
8

>  <SMILES_format>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

>  <logD>
0.00	-1.90
1.00	-1.90
2.00	-1.90
3.00	-1.90
4.00	-1.90
5.00	-1.90
6.00	-1.90
7.00	-1.90
8.00	-1.90
9.00	-1.90
10.00	-1.90
11.00	-1.95
12.00	-2.34
13.00	-3.99
14.00	-7.35

>  <Balaba_index>
0.91

>  <Harary_index>
245.90

>  <hyper_Wiener_index>
57869

>  <Platt_index>
168

>  <Randic_index>
23.71

>  <Szeged_index>
14647

>  <Wiener_index>
9668

>  <Wiener_polarity>
90

>  <vdwaals_surface_area>
898.15

>  <Accessible_Surface_Area>
850.67

>  <ASA_positive>
631.96

>  <ASA_negative>
218.71

>  <ASA_hydrophobic>
521.11

>  <ASA_polar>
329.56

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.02
11.00	-0.20
12.00	-1.17
13.00	-2.93
14.00	-4.46

>  <isoelectric_point>
4.51

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.00
7.00	34.00
8.00	34.00
9.00	34.00
10.00	34.01
11.00	34.12
12.00	34.84
13.00	36.55
14.00	38.20

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	6.99
11.00	6.88
12.00	6.16
13.00	4.45
14.00	2.80

>  <refractivity>
156.28

>  <resonant_structures>
1

>  <number_of_bonds>
94

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
44

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
87

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
6

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
6

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
8

>  <C_rings>
2

>  <atom_in_ring>
38

>  <number_of_rings>
8

>  <atoms_in_rings>
2;1;1;1;2;1;1;1;1;2;2;1;1;1;1;1;1;1;1;2;1;1;1;2;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
4

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
6

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
172.44

>  <maximal_proj_radius>
11.39

>  <minimal_proj_area>
89.19

>  <minimal_proj_radius>
7.16

$$$$
PE000611
  Mrv0541 05091614292D          

 38 44  0  0  0  0            999 V2000
   -0.7117    3.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    3.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    3.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5083   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576   -1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -3.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -3.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -2.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -3.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -4.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -4.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -3.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -1.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -1.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -3.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000611

>  <SMILES>
OCC1OC(OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H28O12/c27-6-20-21(28)22(29)23(30)26(38-20)37-16-5-19-18(35-10-36-19)4-12(16)25-14-8-31-24(13(14)7-32-25)11-1-2-15-17(3-11)34-9-33-15/h1-5.13-14.20-30H.6-10H2

>  <INCHI_KEY>
InChIKey=HVDZWQPYIXKSCL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.218042811887

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
532.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H28O12

>  <JCHEM_IUPAC>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.63

>  <JCHEM_LOGP>
-0.12493375766666714

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
532.4933

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.196085079956028

>  <JCHEM_PKA_STRONGEST_ACIDIC>
12.200124833262102

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923449376636

>  <JCHEM_POLAR_SURFACE_AREA>
154.76000000000002

>  <JCHEM_REFRACTIVITY>
123.8711

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
532.49

>  <empirical_formula>
C26H28O12

>  <atomic_composition_%w>
C (58.64%) - H (5.3%) - O (36.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
221.23

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
4

>  <logP>
-0.12

>  <topological_PSA>
154.76

>  <molecular_polarizability>
50.25

>  <molecular_polarizability_avg>
53.39

>  <rotatable_bonds>
5

>  <SMILES_format>
OCC1OC(OC2=C(C=C3OCOC3=C2)C2OCC3C2COC3C2=CC=C3OCOC3=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.13
1.00	-0.12
2.00	-0.12
3.00	-0.12
4.00	-0.12
5.00	-0.12
6.00	-0.12
7.00	-0.12
8.00	-0.12
9.00	-0.13
10.00	-0.13
11.00	-0.15
12.00	-0.35
13.00	-1.18
14.00	-2.90

>  <Balaba_index>
0.97

>  <Harary_index>
174.78

>  <hyper_Wiener_index>
22213

>  <Platt_index>
132

>  <Randic_index>
18.51

>  <Szeged_index>
7175

>  <Wiener_index>
4612

>  <Wiener_polarity>
68

>  <vdwaals_surface_area>
688.41

>  <Accessible_Surface_Area>
691.45

>  <ASA_positive>
515.26

>  <ASA_negative>
176.19

>  <ASA_hydrophobic>
441.78

>  <ASA_polar>
249.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.01
11.00	-0.07
12.00	-0.47
13.00	-1.38
14.00	-2.29

>  <isoelectric_point>
4.66

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.00
3.00	24.00
4.00	24.00
5.00	24.00
6.00	24.00
7.00	24.00
8.00	24.00
9.00	24.00
10.00	24.01
11.00	24.06
12.00	24.43
13.00	25.29
14.00	26.19

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
123.87

>  <resonant_structures>
1

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
66

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
7

>  <C_rings>
2

>  <atom_in_ring>
32

>  <number_of_rings>
7

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;2;1;1;1;2;1;1;1;1;2;2;1;1;1;1;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
3

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
132.92

>  <maximal_proj_radius>
9.53

>  <minimal_proj_area>
70.39

>  <minimal_proj_radius>
6.72

$$$$
68289
  Mrv0541 05091614302D          

 10 11  0  0  0  0            999 V2000
    5.0171    0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000612

>  <SMILES>
OC1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3.8H.4H2

>  <INCHI_KEY>
InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.001345005211618

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
138.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O3

>  <JCHEM_IUPAC>
2H-1.3-benzodioxol-5-ol

>  <ALOGPS_LOGP>
0.89

>  <JCHEM_LOGP>
1.2929139619999999

>  <ALOGPS_LOGS>
-0.25

>  <JCHEM_MASS>
138.1207

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.79485895670359

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.739368742084532

>  <JCHEM_POLAR_SURFACE_AREA>
38.69

>  <JCHEM_REFRACTIVITY>
33.8058

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
7.73e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sesamol

>  <IUPAC_name>
2H-1.3-benzodioxol-5-ol

>  <mass>
138.12

>  <empirical_formula>
C7H6O3

>  <atomic_composition_%w>
C (60.87%) - H (4.38%) - O (34.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
20.05

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.29

>  <topological_PSA>
38.69

>  <molecular_polarizability>
13.43

>  <molecular_polarizability_avg>
13.00

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC2=C(OCO2)C=C1

>  <logD>
0.00	1.29
1.00	1.29
2.00	1.29
3.00	1.29
4.00	1.29
5.00	1.29
6.00	1.29
7.00	1.29
8.00	1.29
9.00	1.23
10.00	0.88
11.00	0.10
12.00	-0.63
13.00	-0.90
14.00	-0.94

>  <Balaba_index>
1.61

>  <Harary_index>
24.07

>  <hyper_Wiener_index>
212

>  <Platt_index>
30

>  <Randic_index>
4.86

>  <Szeged_index>
191

>  <Wiener_index>
108

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
184.90

>  <Accessible_Surface_Area>
292.47

>  <ASA_positive>
191.06

>  <ASA_negative>
101.40

>  <ASA_hydrophobic>
186.17

>  <ASA_polar>
106.29

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.14
10.00	-0.62
11.00	-0.94
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.02
9.00	6.14
10.00	6.62
11.00	6.94
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.86
10.00	0.38
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
33.81

>  <resonant_structures>
1

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
1

>  <number_of_ring_bonds>
10

>  <number_of_atoms>
16

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
9

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;0;2;2;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
43.81

>  <maximal_proj_radius>
4.60

>  <minimal_proj_area>
22.29

>  <minimal_proj_radius>
3.59

$$$$
PE000613
  Mrv0541 05091614322D          

 63 69  0  0  0  0            999 V2000
   -3.1232    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7249    0.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3124    1.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    1.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1397    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8541    0.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    2.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2220    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8053    4.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6022    3.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8158    3.1482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2324    2.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4355    2.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8521    2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4459    1.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5918    4.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1856    4.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6127    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1752    5.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    1.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146    1.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0272    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6147    0.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7897    0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3772    0.7661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3772   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0272   -0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -0.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    1.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466    4.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4120    3.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    2.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6911    1.9422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3349    1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4376    1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4885    0.0821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2530   -0.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667   -0.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    0.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2 47  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 15 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 19 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 12 26  1  6  0  0  0
 11 27  1  6  0  0  0
  5 28  1  0  0  0  0
 13 28  1  6  0  0  0
 29 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  1  0  0  0
 32 31  1  0  0  0  0
 31 38  1  6  0  0  0
 32 33  1  0  0  0  0
 32 39  1  1  0  0  0
 33 34  1  0  0  0  0
 33 36  1  6  0  0  0
 34 35  1  1  0  0  0
 37 40  1  0  0  0  0
 49 35  1  0  0  0  0
 41 46  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  1  0  0  0
 44 43  1  0  0  0  0
 43 50  1  6  0  0  0
 44 45  1  0  0  0  0
 44 51  1  1  0  0  0
 45 46  1  0  0  0  0
 45 48  1  6  0  0  0
 46 47  1  1  0  0  0
 13 52  1  1  0  0  0
 16 53  1  1  0  0  0
 30 54  1  6  0  0  0
 31 55  1  1  0  0  0
 32 56  1  6  0  0  0
 33 57  1  1  0  0  0
 34 58  1  6  0  0  0
 42 59  1  6  0  0  0
 43 60  1  1  0  0  0
 44 61  1  6  0  0  0
 45 62  1  1  0  0  0
 46 63  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000613

>  <SMILES>
[H][C@]1(OC2=CC=C(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(OC)=C2)OC[C@@]2([H])[C@]1([H])CO[C@]2([H])C1=CC=C2OCOC2=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C32H40O17/c1-40-19-7-14(46-30-16-10-41-29(15(16)9-42-30)13-2-4-17-20(6-13)45-12-44-17)3-5-18(19)47-32-28(39)26(37)24(35)22(49-32)11-43-31-27(38)25(36)23(34)21(8-33)48-31/h2-7.15-16.21-39H.8-12H2.1H3/t15-.16-.21+.22+.23+.24+.25-.26-.27+.28+.29+.30+.31+.32+/m0/s1

>  <INCHI_KEY>
InChIKey=XTMLHNGHWHHERJ-FUPWJLLWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.46680216657525

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
696.226549854

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C32H40O17

>  <JCHEM_IUPAC>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-6-(4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-3.4.5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
0.00

>  <JCHEM_LOGP>
-1.385814955666667

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
696.6498

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.42807264409457

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.905234554673296

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

>  <JCHEM_POLAR_SURFACE_AREA>
233.90999999999997

>  <JCHEM_REFRACTIVITY>
157.78090000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.77e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-6-(4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-3.4.5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
(2R.3R.4S.5S.6R)-2-{[(2R.3S.4S.5R.6S)-6-(4-{[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]oxy}-2-methoxyphenoxy)-3.4.5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
696.65

>  <empirical_formula>
C32H40O17

>  <atomic_composition_%w>
C (55.17%) - H (5.79%) - O (39.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
318.68

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
7

>  <logP>
-1.39

>  <topological_PSA>
233.91

>  <molecular_polarizability>
64.74

>  <molecular_polarizability_avg>
69.31

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(OC2=CC=C(O[C@]3([H])O[C@]([H])(CO[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(OC)=C2)OC[C@@]2([H])[C@]1([H])CO[C@]2([H])C1=CC=C2OCOC2=C1

>  <logD>
0.00	-1.39
1.00	-1.39
2.00	-1.39
3.00	-1.39
4.00	-1.39
5.00	-1.39
6.00	-1.39
7.00	-1.39
8.00	-1.39
9.00	-1.39
10.00	-1.39
11.00	-1.44
12.00	-1.83
13.00	-3.48
14.00	-6.84

>  <Balaba_index>
0.79

>  <Harary_index>
235.61

>  <hyper_Wiener_index>
75199

>  <Platt_index>
246

>  <Randic_index>
28.52

>  <Szeged_index>
16449

>  <Wiener_index>
10872

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
920.70

>  <Accessible_Surface_Area>
894.01

>  <ASA_positive>
674.72

>  <ASA_negative>
219.29

>  <ASA_hydrophobic>
586.96

>  <ASA_polar>
307.05

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.02
11.00	-0.20
12.00	-1.17
13.00	-2.93
14.00	-4.46

>  <isoelectric_point>
4.51

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.00
7.00	34.00
8.00	34.00
9.00	34.00
10.00	34.01
11.00	34.12
12.00	34.84
13.00	36.55
14.00	38.20

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	6.99
11.00	6.88
12.00	6.16
13.00	4.45
14.00	2.80

>  <refractivity>
157.78

>  <resonant_structures>
1

>  <number_of_bonds>
95

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
12

>  <chain_bonds>
18

>  <number_of_ring_bonds>
37

>  <number_of_atoms>
89

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
3

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
5

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
7

>  <C_rings>
2

>  <atom_in_ring>
35

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;2;2;1;1;1;1;1;1;1;1;1;1;2;2;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
3

>  <rings_6_atoms>
4

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
5

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
186.08

>  <maximal_proj_radius>
12.07

>  <minimal_proj_area>
75.81

>  <minimal_proj_radius>
7.40

$$$$
PE000614
  Mrv0541 05091614332D          

 29 31  0  0  0  0            999 V2000
   -1.2156   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2133   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    0.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  1  0  0  0
 25 14  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  6  0  0  0
 25 29  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000614

>  <SMILES>
[H][C@](O)(C1C(=O)OC[C@]1([H])CC1=CC=C(O)C(OC)=C1)C1=CC=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6.8-9.13.18-19.21-23H.7.10H2.1-2H3/t13-.18?.19+/m0/s1

>  <INCHI_KEY>
InChIKey=ZZSOKNNVDKKSDE-LPHKOSDUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.3183653773111

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
374.136553058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O7

>  <JCHEM_IUPAC>
(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.00

>  <JCHEM_LOGP>
2.216878904

>  <ALOGPS_LOGS>
-4.01

>  <JCHEM_MASS>
374.3845

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.229591133567673

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.626846763883268

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2736705554452

>  <JCHEM_POLAR_SURFACE_AREA>
105.45

>  <JCHEM_REFRACTIVITY>
96.9959

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.67e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
374.38

>  <empirical_formula>
C20H22O7

>  <atomic_composition_%w>
C (64.16%) - H (5.92%) - O (29.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
74.66

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.22

>  <topological_PSA>
105.45

>  <molecular_polarizability>
37.92

>  <molecular_polarizability_avg>
38.32

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@](O)(C1C(=O)OC[C@]1([H])CC1=CC=C(O)C(OC)=C1)C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	2.22
1.00	2.22
2.00	2.22
3.00	2.22
4.00	2.22
5.00	2.22
6.00	2.22
7.00	2.22
8.00	2.21
9.00	2.12
10.00	1.55
11.00	0.07
12.00	-1.44
13.00	-2.08
14.00	-2.42

>  <Balaba_index>
1.55

>  <Harary_index>
102.06

>  <hyper_Wiener_index>
7719

>  <Platt_index>
94

>  <Randic_index>
13.62

>  <Szeged_index>
2649

>  <Wiener_index>
1902

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
530.94

>  <Accessible_Surface_Area>
574.22

>  <ASA_positive>
420.71

>  <ASA_negative>
153.51

>  <ASA_hydrophobic>
432.89

>  <ASA_polar>
141.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.29
10.00	-1.23
11.00	-1.88
12.00	-2.00
13.00	-2.08
14.00	-2.48

>  <isoelectric_point>
3.09

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.21
10.00	13.08
11.00	13.84
12.00	13.99
13.00	14.08
14.00	14.48

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.98
9.00	2.79
10.00	1.92
11.00	1.16
12.00	1.01
13.00	0.92
14.00	0.52

>  <refractivity>
97.00

>  <resonant_structures>
3

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
109.85

>  <maximal_proj_radius>
8.75

>  <minimal_proj_area>
46.99

>  <minimal_proj_radius>
4.42

$$$$
PE000615
  Mrv0541 05091614342D          

 30 32  0  0  0  0            999 V2000
   -2.2393    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7402    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    1.0607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5248    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7402   -0.0192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4853   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    3.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    1.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958   -0.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -2.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 13  1  6  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  1  0  0  0
 11 24  1  6  0  0  0
 23 25  1  0  0  0  0
  9 26  2  0  0  0  0
 17 27  1  0  0  0  0
 16 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000615

>  <SMILES>
[H][C@]1(CC2=CC(OC)=C(O)C=C2)C(=O)O[C@]([H])(C2=CC=C(O)C(OC)=C2)[C@@]1([H])CO

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6.8-9.13-14.19.21-23H.7.10H2.1-2H3/t13-.14+.19-/m1/s1

>  <INCHI_KEY>
InChIKey=BTXZSJTULWTSJG-BIENJYKASA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.59680732068097

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
374.136553058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O7

>  <JCHEM_IUPAC>
(3R.4R.5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one

>  <ALOGPS_LOGP>
2.06

>  <JCHEM_LOGP>
2.1025281710000003

>  <ALOGPS_LOGS>
-4.07

>  <JCHEM_MASS>
374.3845

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.22924513087875

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.626466651515488

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6472200518764515

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
97.05110000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.17e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R.5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one

>  <IUPAC_name>
(3R.4R.5S)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-2-one

>  <mass>
374.38

>  <empirical_formula>
C20H22O7

>  <atomic_composition_%w>
C (64.16%) - H (5.92%) - O (29.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.97

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.10

>  <topological_PSA>
105.45

>  <molecular_polarizability>
37.92

>  <molecular_polarizability_avg>
38.60

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(CC2=CC(OC)=C(O)C=C2)C(=O)O[C@]([H])(C2=CC=C(O)C(OC)=C2)[C@@]1([H])CO

>  <logD>
0.00	2.10
1.00	2.10
2.00	2.10
3.00	2.10
4.00	2.10
5.00	2.10
6.00	2.10
7.00	2.10
8.00	2.09
9.00	2.01
10.00	1.43
11.00	-0.05
12.00	-1.55
13.00	-2.16
14.00	-2.27

>  <Balaba_index>
1.57

>  <Harary_index>
102.57

>  <hyper_Wiener_index>
7603

>  <Platt_index>
100

>  <Randic_index>
14.06

>  <Szeged_index>
2723

>  <Wiener_index>
1885

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
532.73

>  <Accessible_Surface_Area>
587.68

>  <ASA_positive>
439.40

>  <ASA_negative>
148.28

>  <ASA_hydrophobic>
438.26

>  <ASA_polar>
149.43

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.29
10.00	-1.23
11.00	-1.88
12.00	-1.99
13.00	-2.00
14.00	-2.04

>  <isoelectric_point>
3.42

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.21
10.00	13.08
11.00	13.84
12.00	13.98
13.00	14.00
14.00	14.04

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.98
9.00	2.79
10.00	1.92
11.00	1.16
12.00	1.02
13.00	1.00
14.00	0.96

>  <refractivity>
97.05

>  <resonant_structures>
3

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
98.14

>  <maximal_proj_radius>
8.67

>  <minimal_proj_area>
49.81

>  <minimal_proj_radius>
4.82

$$$$
PE000616
  Mrv0541 05091614352D          

 40 42  0  0  0  0            999 V2000
   -3.5063    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208   -5.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -4.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642   -4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -4.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 30 34  2  0  0  0  0
 30 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000616

>  <SMILES>
COC1=CC(CC(CO)C(CO)CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9.12-14.21-22.29-36H.10-11.15-17H2.1-3H3

>  <INCHI_KEY>
InChIKey=XPALWKWOFOYYIV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.05066538831185

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
558.246497436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H38O10

>  <JCHEM_IUPAC>
2-[(4-{[1.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
2.4813217846666658

>  <ALOGPS_LOGS>
-4.86

>  <JCHEM_MASS>
558.6167

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.42261167237809

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.750029058840676

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.603209193350369

>  <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

>  <JCHEM_REFRACTIVITY>
148.751

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
7.62e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[1.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol

>  <IUPAC_name>
2-[(4-{[1.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy}-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1.4-diol

>  <mass>
558.62

>  <empirical_formula>
C30H38O10

>  <atomic_composition_%w>
C (64.5%) - H (6.86%) - O (28.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
209.02

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
2.48

>  <topological_PSA>
158.30

>  <molecular_polarizability>
57.91

>  <molecular_polarizability_avg>
59.04

>  <rotatable_bonds>
15

>  <SMILES_format>
COC1=CC(CC(CO)C(CO)CC2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O

>  <logD>
0.00	2.48
1.00	2.48
2.00	2.48
3.00	2.48
4.00	2.48
5.00	2.48
6.00	2.48
7.00	2.48
8.00	2.47
9.00	2.41
10.00	1.95
11.00	0.59
12.00	-0.99
13.00	-1.88
14.00	-2.64

>  <Balaba_index>
1.46

>  <Harary_index>
172.20

>  <hyper_Wiener_index>
36036

>  <Platt_index>
114

>  <Randic_index>
19.27

>  <Szeged_index>
8449

>  <Wiener_index>
6149

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
837.82

>  <Accessible_Surface_Area>
823.63

>  <ASA_positive>
651.81

>  <ASA_negative>
171.82

>  <ASA_hydrophobic>
612.41

>  <ASA_polar>
211.22

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.99
11.00	-1.80
12.00	-2.02
13.00	-2.30
14.00	-3.08

>  <isoelectric_point>
3.79

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.00
8.00	20.02
9.00	20.16
10.00	20.91
11.00	21.77
12.00	22.01
13.00	22.28
14.00	23.02

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	5.98
9.00	5.84
10.00	5.09
11.00	4.23
12.00	3.99
13.00	3.72
14.00	2.98

>  <refractivity>
148.75

>  <resonant_structures>
1

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
18

>  <chain_bonds>
24

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
78

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
22

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
145.75

>  <maximal_proj_radius>
10.72

>  <minimal_proj_area>
74.55

>  <minimal_proj_radius>
6.28

$$$$
PE000617
  Mrv0541 05091614362D          

 29 31  0  0  0  0            999 V2000
   -2.9759    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8325   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5470   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 17  1  1  0  0  0
 17 18  1  0  0  0  0
  9 19  1  6  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
  3 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000617

>  <SMILES>
[H][C@@]1(CO)CC2=C(C=C(O)C(OC)=C2)[C@]([H])(C2=CC=C(O)C(OC)=C2)[C@@]1([H])CO

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4.6-8.13.15.20-24H.5.9-10H2.1-2H3/t13-.15-.20-/m0/s1

>  <INCHI_KEY>
InChIKey=OGFXBIXJCWAUCH-KPHUOKFYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.236973884043564

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
360.1572885

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O6

>  <JCHEM_IUPAC>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <ALOGPS_LOGP>
1.79

>  <JCHEM_LOGP>
1.780438335666667

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
360.401

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.46047175520133

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.83820407739868

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.603686461041046

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
97.8726

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.74e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <IUPAC_name>
(6R.7R.8S)-8-(4-hydroxy-3-methoxyphenyl)-6.7-bis(hydroxymethyl)-3-methoxy-5.6.7.8-tetrahydronaphthalen-2-ol

>  <mass>
360.40

>  <empirical_formula>
C20H24O6

>  <atomic_composition_%w>
C (66.65%) - H (6.71%) - O (26.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
130.74

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.78

>  <topological_PSA>
99.38

>  <molecular_polarizability>
37.59

>  <molecular_polarizability_avg>
38.24

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(CO)CC2=C(C=C(O)C(OC)=C2)[C@]([H])(C2=CC=C(O)C(OC)=C2)[C@@]1([H])CO

>  <logD>
0.00	1.78
1.00	1.78
2.00	1.78
3.00	1.78
4.00	1.78
5.00	1.78
6.00	1.78
7.00	1.78
8.00	1.77
9.00	1.72
10.00	1.31
11.00	0.00
12.00	-1.61
13.00	-2.44
14.00	-2.63

>  <Balaba_index>
1.85

>  <Harary_index>
101.39

>  <hyper_Wiener_index>
5133

>  <Platt_index>
98

>  <Randic_index>
13.61

>  <Szeged_index>
2676

>  <Wiener_index>
1509

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
530.25

>  <Accessible_Surface_Area>
559.14

>  <ASA_positive>
443.01

>  <ASA_negative>
116.13

>  <ASA_hydrophobic>
406.47

>  <ASA_polar>
152.67

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.96
11.00	-1.79
12.00	-1.98
13.00	-2.01
14.00	-2.09

>  <isoelectric_point>
3.74

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.01
9.00	12.13
10.00	12.83
11.00	13.75
12.00	13.97
13.00	14.00
14.00	14.07

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.87
10.00	3.17
11.00	2.25
12.00	2.03
13.00	2.00
14.00	1.93

>  <refractivity>
97.87

>  <resonant_structures>
1

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
91.35

>  <maximal_proj_radius>
6.75

>  <minimal_proj_area>
66.24

>  <minimal_proj_radius>
5.29

$$$$
PE000618
  Mrv0541 05091614372D          

 28 30  0  0  0  0            999 V2000
   -1.2156   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2156   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -4.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -3.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -5.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -2.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  1  0  0  0
 25 14  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  7 27  2  0  0  0  0
 25 28  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000618

>  <SMILES>
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)C1C(=O)C1=CC=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6.8-9.13.18.21-22H.7.10H2.1-2H3/t13-.18?/m0/s1

>  <INCHI_KEY>
InChIKey=IHQUAAXBXPJDEX-FVRDMJKUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.30764908141427

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
372.120902994

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O7

>  <JCHEM_IUPAC>
(4R)-3-[(4-hydroxy-3-methoxyphenyl)carbonyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
3.17

>  <JCHEM_LOGP>
2.6593415213333333

>  <ALOGPS_LOGS>
-4.31

>  <JCHEM_MASS>
372.3686

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.924923797858973

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.212016779246076

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.592832609798387

>  <JCHEM_POLAR_SURFACE_AREA>
102.28999999999999

>  <JCHEM_REFRACTIVITY>
96.4727

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.82e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-[(4-hydroxy-3-methoxyphenyl)carbonyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(4R)-3-(4-hydroxy-3-methoxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
372.37

>  <empirical_formula>
C20H20O7

>  <atomic_composition_%w>
C (64.51%) - H (5.41%) - O (30.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.34

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.66

>  <topological_PSA>
102.29

>  <molecular_polarizability>
37.37

>  <molecular_polarizability_avg>
37.31

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)C1C(=O)C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	2.66
1.00	2.66
2.00	2.66
3.00	2.66
4.00	2.66
5.00	2.66
6.00	2.66
7.00	2.63
8.00	2.45
9.00	1.78
10.00	0.68
11.00	-0.63
12.00	-2.06
13.00	-3.17
14.00	-3.65

>  <Balaba_index>
1.55

>  <Harary_index>
102.06

>  <hyper_Wiener_index>
7719

>  <Platt_index>
88

>  <Randic_index>
13.29

>  <Szeged_index>
2649

>  <Wiener_index>
1902

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
520.62

>  <Accessible_Surface_Area>
583.70

>  <ASA_positive>
422.91

>  <ASA_negative>
160.79

>  <ASA_hydrophobic>
424.13

>  <ASA_polar>
159.57

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.39
9.00	-0.97
10.00	-1.58
11.00	-2.27
12.00	-2.84
13.00	-2.98
14.00	-3.00

>  <isoelectric_point>
1.86

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.06
8.00	12.39
9.00	12.96
10.00	13.51
11.00	13.90
12.00	13.99
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.94
8.00	1.61
9.00	1.04
10.00	0.49
11.00	0.10
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
96.47

>  <resonant_structures>
12

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
47

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
97.96

>  <maximal_proj_radius>
7.61

>  <minimal_proj_area>
58.89

>  <minimal_proj_radius>
5.65

$$$$
PE000619
  Mrv0541 05091614382D          

 27 29  0  0  0  0            999 V2000
    2.7624   -1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    2.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1127   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -2.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    1.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -0.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000619

>  <SMILES>
COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6.8-9.13-14.19-24H.7.10H2.1-2H3

>  <INCHI_KEY>
InChIKey=VUKYFJWPBAAZAU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.349346780156566

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
376.152203122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O7

>  <JCHEM_IUPAC>
4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol

>  <ALOGPS_LOGP>
1.26

>  <JCHEM_LOGP>
1.8267356403333337

>  <ALOGPS_LOGS>
-3.48

>  <JCHEM_MASS>
376.4004

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.409137908887208

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.746164413621205

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.1945434337512566

>  <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

>  <JCHEM_REFRACTIVITY>
98.27870000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol

>  <IUPAC_name>
4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol

>  <mass>
376.40

>  <empirical_formula>
C20H24O7

>  <atomic_composition_%w>
C (63.82%) - H (6.43%) - O (29.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
90.79

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
1.83

>  <topological_PSA>
108.61

>  <molecular_polarizability>
38.39

>  <molecular_polarizability_avg>
39.35

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(CC2C(O)OCC2C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.83
4.00	1.83
5.00	1.83
6.00	1.83
7.00	1.83
8.00	1.82
9.00	1.75
10.00	1.29
11.00	-0.10
12.00	-1.86
13.00	-3.32
14.00	-4.56

>  <Balaba_index>
1.55

>  <Harary_index>
102.01

>  <hyper_Wiener_index>
7724

>  <Platt_index>
82

>  <Randic_index>
12.94

>  <Szeged_index>
2651

>  <Wiener_index>
1903

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
544.64

>  <Accessible_Surface_Area>
578.55

>  <ASA_positive>
442.28

>  <ASA_negative>
136.27

>  <ASA_hydrophobic>
430.72

>  <ASA_polar>
147.83

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.21
10.00	-1.01
11.00	-1.86
12.00	-2.39
13.00	-2.93
14.00	-3.36

>  <isoelectric_point>
3.27

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.02
9.00	14.16
10.00	14.92
11.00	15.84
12.00	16.39
13.00	16.93
14.00	17.36

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.98
9.00	3.84
10.00	3.08
11.00	2.16
12.00	1.61
13.00	1.07
14.00	0.64

>  <refractivity>
98.28

>  <resonant_structures>
1

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
51

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;0;1;1;0;0;0;1;1;1;1;1;1;0;0;0;1;1;1;0;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
97.49

>  <maximal_proj_radius>
8.72

>  <minimal_proj_area>
48.94

>  <minimal_proj_radius>
4.61

$$$$
72506
  Mrv0541 05091614392D          

 28 31  0  0  1  0            999 V2000
    6.9829   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577   -2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -2.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7208   -1.7679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0063   -0.5304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0063   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068   -1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7208    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2918    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950   -2.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  5 22  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  1  0  0  0
  9 12  1  0  0  0  0
  9 15  1  1  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000620

>  <SMILES>
[H][C@@]12COC(=O)[C@]1([H])CC1=CC(OC)=C(O)C=C1[C@H]2C1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4.6-8.13-14.19.21-22H.5.9H2.1-2H3/t13-.14-.19-/m1/s1

>  <INCHI_KEY>
InChIKey=CAYMSCGTKZIVTN-PJIJBLCYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.62985131561485

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
356.125988372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O6

>  <JCHEM_IUPAC>
(3aS.4R.9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H.3H.3aH.4H.9H.9aH-naphtho[2.3-c]furan-1-one

>  <ALOGPS_LOGP>
2.68

>  <JCHEM_LOGP>
2.7393597640000005

>  <ALOGPS_LOGS>
-4.26

>  <JCHEM_MASS>
356.3692

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.194051213775195

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.587003085502715

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.590109739506539

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
94.22

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.94e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3aS.4R.9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H.3aH.4H.9H.9aH-naphtho[2.3-c]furan-1-one

>  <IUPAC_name>
(3aS.4R.9aR)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1H.3H.3aH.4H.9H.9aH-naphtho[2.3-c]furan-1-one

>  <mass>
356.37

>  <empirical_formula>
C20H20O6

>  <atomic_composition_%w>
C (67.41%) - H (5.66%) - O (26.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
107.03

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.74

>  <topological_PSA>
85.22

>  <molecular_polarizability>
36.55

>  <molecular_polarizability_avg>
36.63

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]12COC(=O)[C@]1([H])CC1=C(C=C(O)C(OC)=C1)[C@H]2C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	2.74
1.00	2.74
2.00	2.74
3.00	2.74
4.00	2.74
5.00	2.74
6.00	2.74
7.00	2.74
8.00	2.73
9.00	2.63
10.00	2.03
11.00	0.53
12.00	-0.95
13.00	-1.52
14.00	-1.61

>  <Balaba_index>
1.37

>  <Harary_index>
103.08

>  <hyper_Wiener_index>
5063

>  <Platt_index>
98

>  <Randic_index>
13.25

>  <Szeged_index>
2704

>  <Wiener_index>
1494

>  <Wiener_polarity>
48

>  <vdwaals_surface_area>
496.43

>  <Accessible_Surface_Area>
557.82

>  <ASA_positive>
422.82

>  <ASA_negative>
135.00

>  <ASA_hydrophobic>
416.90

>  <ASA_polar>
140.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-1.26
11.00	-1.88
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.47

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.03
9.00	10.23
10.00	11.13
11.00	11.86
12.00	11.98
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.77
10.00	0.87
11.00	0.14
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
94.22

>  <resonant_structures>
3

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
46

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
93.25

>  <maximal_proj_radius>
6.94

>  <minimal_proj_area>
62.25

>  <minimal_proj_radius>
5.62

$$$$
PE000621
  Mrv0541 05091614402D          

 29 30  0  0  0  0            999 V2000
   -2.5929    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4495    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2650    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495   -0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  6  0  0  0
  9 29  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000621

>  <SMILES>
[H][C@@](CC)(CC1=CC=C(O)C(OC)=C1)[C@]([H])(CC)C(O)C1=CC=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-5-15(11-14-7-9-18(23)20(12-14)26-3)17(6-2)22(25)16-8-10-19(24)21(13-16)27-4/h7-10.12-13.15.17.22-25H.5-6.11H2.1-4H3/t15-.17+.22?/m1/s1

>  <INCHI_KEY>
InChIKey=BBZFADZHJBEXSO-QQROTITISA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.80257906539083

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
374.20932407

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H30O5

>  <JCHEM_IUPAC>
4-[(2S.3R)-2-ethyl-1-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol

>  <ALOGPS_LOGP>
4.51

>  <JCHEM_LOGP>
4.786590849000001

>  <ALOGPS_LOGS>
-4.46

>  <JCHEM_MASS>
374.4706

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.430268260036737

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.754581601552122

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.1584474059531553

>  <JCHEM_POLAR_SURFACE_AREA>
79.15

>  <JCHEM_REFRACTIVITY>
106.22409999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
1.30e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(2S.3R)-2-ethyl-1-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol

>  <IUPAC_name>
4-[(2S.3R)-2-ethyl-1-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]pentyl]-2-methoxyphenol

>  <mass>
374.47

>  <empirical_formula>
C22H30O5

>  <atomic_composition_%w>
C (70.56%) - H (8.07%) - O (21.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
121.97

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
4.79

>  <topological_PSA>
79.15

>  <molecular_polarizability>
41.44

>  <molecular_polarizability_avg>
41.79

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@](CC)(CC1=CC=C(O)C(OC)=C1)[C@]([H])(CC)C(O)C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	4.79
1.00	4.79
2.00	4.79
3.00	4.79
4.00	4.79
5.00	4.79
6.00	4.79
7.00	4.79
8.00	4.78
9.00	4.71
10.00	4.26
11.00	2.91
12.00	1.34
13.00	0.54
14.00	0.24

>  <Balaba_index>
1.91

>  <Harary_index>
100.23

>  <hyper_Wiener_index>
7824

>  <Platt_index>
88

>  <Randic_index>
13.65

>  <Szeged_index>
2610

>  <Wiener_index>
1922

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
610.87

>  <Accessible_Surface_Area>
644.83

>  <ASA_positive>
504.59

>  <ASA_negative>
140.25

>  <ASA_hydrophobic>
528.63

>  <ASA_polar>
116.20

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.99
11.00	-1.79
12.00	-1.98
13.00	-2.04
14.00	-2.33

>  <isoelectric_point>
3.25

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.02
9.00	10.16
10.00	10.90
11.00	11.77
12.00	11.98
13.00	12.04
14.00	12.33

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.98
9.00	2.84
10.00	2.10
11.00	1.23
12.00	1.02
13.00	0.96
14.00	0.67

>  <refractivity>
106.22

>  <resonant_structures>
1

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
57

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
103.68

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
61.78

>  <minimal_proj_radius>
5.65

$$$$
394846
  Mrv0541 05091614412D          

 27 29  0  0  1  0            999 V2000
    5.6273    0.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -3.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587    3.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -3.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.5003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7340   -0.2142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8735    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    2.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    2.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -3.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    4.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -2.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  9  2  1  1  0  0  0
  3 13  2  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000622

>  <SMILES>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14.24)10-13-4-6-16(22)18(9-13)26-2/h3-6.8-9.14.21-22.24H.7.10-11H2.1-2H3/t14-.20-/m0/s1

>  <INCHI_KEY>
InChIKey=ZITBJWXLODLDRH-XOBRGWDASA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.33206566872015

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
374.136553058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H22O7

>  <JCHEM_IUPAC>
(3S.4S)-3-hydroxy-3.4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
1.88

>  <JCHEM_LOGP>
2.430006655000001

>  <ALOGPS_LOGS>
-4.13

>  <JCHEM_MASS>
374.3845

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.240121512850894

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.641583479050139

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.1112111780119625

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
97.08959999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.75e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S.4S)-3-hydroxy-3.4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3S.4S)-3-hydroxy-3.4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
374.38

>  <empirical_formula>
C20H22O7

>  <atomic_composition_%w>
C (64.16%) - H (5.92%) - O (29.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.29

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
105.45

>  <molecular_polarizability>
37.93

>  <molecular_polarizability_avg>
38.33

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=C(O)C=CC(C[C@H]2COC(=O)[C@]2(O)CC2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.43
6.00	2.43
7.00	2.43
8.00	2.42
9.00	2.34
10.00	1.77
11.00	0.27
12.00	-1.49
13.00	-2.84
14.00	-3.86

>  <Balaba_index>
1.56

>  <Harary_index>
102.41

>  <hyper_Wiener_index>
7679

>  <Platt_index>
84

>  <Randic_index>
12.87

>  <Szeged_index>
2643

>  <Wiener_index>
1896

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
536.63

>  <Accessible_Surface_Area>
572.77

>  <ASA_positive>
431.54

>  <ASA_negative>
141.23

>  <ASA_hydrophobic>
429.45

>  <ASA_polar>
143.33

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.29
10.00	-1.24
11.00	-1.96
12.00	-2.47
13.00	-2.90
14.00	-2.99

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.21
10.00	13.07
11.00	13.92
12.00	14.47
13.00	14.90
14.00	14.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.98
9.00	2.79
10.00	1.93
11.00	1.08
12.00	0.53
13.00	0.10
14.00	0.01

>  <refractivity>
97.09

>  <resonant_structures>
3

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
106.47

>  <maximal_proj_radius>
8.74

>  <minimal_proj_area>
43.43

>  <minimal_proj_radius>
4.31

$$$$
PE000623
  Mrv0541 05091614422D          

 40 43  0  0  0  0            999 V2000
   -3.5063    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352    0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -0.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1812   -5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -5.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -3.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6102   -4.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8957   -5.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -3.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -4.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -2.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -2.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -2.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000623

>  <SMILES>
COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-36-25-11-17(4-7-22(25)33)10-20-16-39-30(21(20)14-31)19-6-9-24(27(13-19)38-3)40-28(15-32)29(35)18-5-8-23(34)26(12-18)37-2/h4-9.11-13.20-21.28-35H.10.14-16H2.1-3H3

>  <INCHI_KEY>
InChIKey=MWGNJVCCJCKLGJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.98626477984129

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
556.230847372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H36O10

>  <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1.3-diol

>  <ALOGPS_LOGP>
2.46

>  <JCHEM_LOGP>
2.4537710169999998

>  <ALOGPS_LOGS>
-4.63

>  <JCHEM_MASS>
556.6008

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.422284835478056

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.749884254914544

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6393326877072285

>  <JCHEM_POLAR_SURFACE_AREA>
147.3

>  <JCHEM_REFRACTIVITY>
146.65760000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
12

>  <ALOGPS_SOLUBILITY>
1.32e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1.3-diol

>  <IUPAC_name>
1-(4-hydroxy-3-methoxyphenyl)-2-(4-{4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl}-2-methoxyphenoxy)propane-1.3-diol

>  <mass>
556.60

>  <empirical_formula>
C30H36O10

>  <atomic_composition_%w>
C (64.74%) - H (6.52%) - O (28.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
217.53

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
2.45

>  <topological_PSA>
147.30

>  <molecular_polarizability>
57.33

>  <molecular_polarizability_avg>
58.99

>  <rotatable_bonds>
12

>  <SMILES_format>
COC1=CC(CC2COC(C2CO)C2=CC=C(OC(CO)C(O)C3=CC=C(O)C(OC)=C3)C(OC)=C2)=CC=C1O

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.45
8.00	2.45
9.00	2.38
10.00	1.92
11.00	0.57
12.00	-1.02
13.00	-1.91
14.00	-2.66

>  <Balaba_index>
1.22

>  <Harary_index>
175.31

>  <hyper_Wiener_index>
35108

>  <Platt_index>
120

>  <Randic_index>
19.32

>  <Szeged_index>
8655

>  <Wiener_index>
6050

>  <Wiener_polarity>
68

>  <vdwaals_surface_area>
816.80

>  <Accessible_Surface_Area>
828.46

>  <ASA_positive>
649.20

>  <ASA_negative>
179.26

>  <ASA_hydrophobic>
624.95

>  <ASA_polar>
203.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.99
11.00	-1.80
12.00	-2.01
13.00	-2.29
14.00	-3.03

>  <isoelectric_point>
3.62

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.00
8.00	20.02
9.00	20.16
10.00	20.91
11.00	21.77
12.00	22.01
13.00	22.28
14.00	22.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.98
9.00	4.84
10.00	4.09
11.00	3.23
12.00	2.99
13.00	2.72
14.00	2.01

>  <refractivity>
146.66

>  <resonant_structures>
1

>  <number_of_bonds>
79

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
18

>  <chain_bonds>
20

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
76

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
23

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
140.58

>  <maximal_proj_radius>
10.60

>  <minimal_proj_area>
78.07

>  <minimal_proj_radius>
6.64

$$$$
PE000624
  Mrv0541 05091614432D          

 25 27  0  0  0  0            999 V2000
    2.3912    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    1.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821    1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6491   -2.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000624

>  <SMILES>
COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6.9-10.15-16.21-22H.7-8.11-12H2.1-2H3

>  <INCHI_KEY>
InChIKey=ROGUIJKVZZROIQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.55268852004275

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
344.162373878

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O5

>  <JCHEM_IUPAC>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

>  <ALOGPS_LOGP>
3.13

>  <JCHEM_LOGP>
3.4945646550000005

>  <ALOGPS_LOGS>
-4.41

>  <JCHEM_MASS>
344.4016

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.565218757570122

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.963158766241396

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.99839946144319

>  <JCHEM_POLAR_SURFACE_AREA>
68.15

>  <JCHEM_REFRACTIVITY>
95.7769

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.35e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

>  <IUPAC_name>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

>  <mass>
344.40

>  <empirical_formula>
C20H24O5

>  <atomic_composition_%w>
C (69.75%) - H (7.02%) - O (23.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
113.06

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
3.49

>  <topological_PSA>
68.15

>  <molecular_polarizability>
37.03

>  <molecular_polarizability_avg>
36.55

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O

>  <logD>
0.00	3.49
1.00	3.49
2.00	3.49
3.00	3.49
4.00	3.49
5.00	3.49
6.00	3.49
7.00	3.49
8.00	3.49
9.00	3.45
10.00	3.12
11.00	1.91
12.00	0.26
13.00	-0.69
14.00	-0.89

>  <Balaba_index>
1.33

>  <Harary_index>
89.14

>  <hyper_Wiener_index>
6761

>  <Platt_index>
74

>  <Randic_index>
12.10

>  <Szeged_index>
2304

>  <Wiener_index>
1635

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
530.36

>  <Accessible_Surface_Area>
530.84

>  <ASA_positive>
418.03

>  <ASA_negative>
112.80

>  <ASA_hydrophobic>
424.23

>  <ASA_polar>
106.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.15
10.00	-0.87
11.00	-1.76
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.95

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.01
9.00	10.10
10.00	10.70
11.00	11.69
12.00	11.96
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.90
10.00	1.30
11.00	0.31
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
95.78

>  <resonant_structures>
1

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
49

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;0;1;1;1;0;0;1;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
94.90

>  <maximal_proj_radius>
6.20

>  <minimal_proj_area>
60.48

>  <minimal_proj_radius>
5.77

$$$$
384877
  Mrv0541 05091614442D          

 28 30  0  0  1  0            999 V2000
    5.4012    2.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455   -1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8137    1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1302   -2.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1848   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  1  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000625

>  <SMILES>
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-13-28-22(23)17(16)10-15-6-8-19(25-2)21(12-15)27-4/h5-8.11-12.16-17H.9-10.13H2.1-4H3/t16-.17+/m0/s1

>  <INCHI_KEY>
InChIKey=SNAOLIMFHAAIER-DLBZAZTESA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.92346807271918

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
386.172938564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H26O6

>  <JCHEM_IUPAC>
(3R.4R)-3.4-bis[(3.4-dimethoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
4.04

>  <JCHEM_LOGP>
3.583570623

>  <ALOGPS_LOGS>
-5.09

>  <JCHEM_MASS>
386.4382

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.290603827427645

>  <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

>  <JCHEM_REFRACTIVITY>
104.59899999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
3.17e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-3.4-bis[(3.4-dimethoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-3.4-bis[(3.4-dimethoxyphenyl)methyl]oxolan-2-one

>  <mass>
386.44

>  <empirical_formula>
C22H26O6

>  <atomic_composition_%w>
C (68.38%) - H (6.78%) - O (24.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.71

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
0

>  <logP>
3.58

>  <topological_PSA>
63.22

>  <molecular_polarizability>
41.09

>  <molecular_polarizability_avg>
41.92

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(OC)C=C2)C=C1

>  <logD>
0.00	3.58
1.00	3.58
2.00	3.58
3.00	3.58
4.00	3.58
5.00	3.58
6.00	3.58
7.00	3.58
8.00	3.58
9.00	3.58
10.00	3.58
11.00	3.58
12.00	3.58
13.00	3.58
14.00	3.58

>  <Balaba_index>
1.44

>  <Harary_index>
105.39

>  <hyper_Wiener_index>
9635

>  <Platt_index>
82

>  <Randic_index>
13.59

>  <Szeged_index>
3082

>  <Wiener_index>
2202

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
599.28

>  <Accessible_Surface_Area>
691.85

>  <ASA_positive>
560.26

>  <ASA_negative>
131.59

>  <ASA_hydrophobic>
609.30

>  <ASA_polar>
82.55

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.00
9.00	10.00
10.00	10.00
11.00	10.00
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
104.60

>  <resonant_structures>
3

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
54

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
118.46

>  <maximal_proj_radius>
10.20

>  <minimal_proj_area>
49.69

>  <minimal_proj_radius>
5.54

$$$$
72307
  Mrv0541 05091614452D          

 28 33  0  0  1  0            999 V2000
    7.0249    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -0.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -0.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0353   -1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    1.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8054    0.3077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3574   -0.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1112    0.0302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0570   -0.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9456   -1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8256   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9115    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260   -0.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  6  0  0  0
  9 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000626

>  <SMILES>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6.13-14.19-20H.7-10H2/t13-.14-.19+.20+/m0/s1

>  <INCHI_KEY>
InChIKey=PEYUIKBAABKQKQ-AFHBHXEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.74078496753715

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
354.110338308

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O6

>  <JCHEM_IUPAC>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <ALOGPS_LOGP>
2.25

>  <JCHEM_LOGP>
2.4466996573333337

>  <ALOGPS_LOGS>
-4.20

>  <JCHEM_MASS>
354.3533

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7750497381707224

>  <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

>  <JCHEM_REFRACTIVITY>
89.74580000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.24e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <IUPAC_name>
5-[(1S.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxole

>  <mass>
354.35

>  <empirical_formula>
C20H18O6

>  <atomic_composition_%w>
C (67.79%) - H (5.12%) - O (27.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.70

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
2.45

>  <topological_PSA>
55.38

>  <molecular_polarizability>
35.86

>  <molecular_polarizability_avg>
36.74

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]12CO[C@H](C3=CC4=C(OCO4)C=C3)[C@@]1([H])CO[C@@H]2C1=CC2=C(OCO2)C=C1

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.45
8.00	2.45
9.00	2.45
10.00	2.45
11.00	2.45
12.00	2.45
13.00	2.45
14.00	2.45

>  <Balaba_index>
1.00

>  <Harary_index>
101.13

>  <hyper_Wiener_index>
6842

>  <Platt_index>
104

>  <Randic_index>
13.58

>  <Szeged_index>
2732

>  <Wiener_index>
1694

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
471.08

>  <Accessible_Surface_Area>
534.66

>  <ASA_positive>
383.60

>  <ASA_negative>
151.06

>  <ASA_hydrophobic>
393.64

>  <ASA_polar>
141.02

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
89.75

>  <resonant_structures>
1

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
2

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
44

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
0

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;2;2;1;1;2;2;1;1;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
99.44

>  <maximal_proj_radius>
9.03

>  <minimal_proj_area>
42.33

>  <minimal_proj_radius>
3.96

$$$$
PE000627
  Mrv0541 05091614462D          

 31 36  0  0  0  0            999 V2000
   -2.8286    1.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611    0.8356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.0510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2411    0.0510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4960   -0.7336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7096   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3226   -2.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9871   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666   -3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    2.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3765    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -0.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    0.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006    0.5158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -0.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  6  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
  3 19  1  1  0  0  0
  8 20  1  6  0  0  0
 21 19  2  0  0  0  0
 19 22  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 26 20  2  0  0  0  0
 24 20  1  0  0  0  0
 24 25  2  0  0  0  0
 25  9  1  0  0  0  0
 13 26  1  0  0  0  0
 16 17  2  0  0  0  0
  9 13  2  0  0  0  0
 22 27  1  0  0  0  0
  6 28  1  6  0  0  0
  7 29  1  6  0  0  0
  3 30  1  6  0  0  0
  8 31  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000627

>  <SMILES>
[H][C@]12CO[C@@]([H])(C3=CC4=C(OCO4)C=C3O)[C@@]1([H])CO[C@]2([H])C1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5.12-13.19-21H.6-9H2/t12-.13-.19+.20-/m0/s1

>  <INCHI_KEY>
InChIKey=KQRXQIPRDKVZPW-ICCDWZQGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.90103429408578

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
370.10525293

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O7

>  <JCHEM_IUPAC>
6-[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <ALOGPS_LOGP>
1.98

>  <JCHEM_LOGP>
2.143134335666667

>  <ALOGPS_LOGS>
-3.02

>  <JCHEM_MASS>
370.3527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.352988645073104

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.775197555621054

>  <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

>  <JCHEM_REFRACTIVITY>
91.72670000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <IUPAC_name>
6-[(1R.3aR.4S.6aR)-4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-ol

>  <mass>
370.35

>  <empirical_formula>
C20H18O7

>  <atomic_composition_%w>
C (64.86%) - H (4.9%) - O (30.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
93.47

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
2.14

>  <topological_PSA>
75.61

>  <molecular_polarizability>
36.50

>  <molecular_polarizability_avg>
36.82

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]12CO[C@@]([H])(C3=C(O)C=C4OCOC4=C3)[C@@]1([H])CO[C@]2([H])C1=CC=C2OCOC2=C1

>  <logD>
0.00	2.14
1.00	2.14
2.00	2.14
3.00	2.14
4.00	2.14
5.00	2.14
6.00	2.14
7.00	2.14
8.00	2.12
9.00	1.98
10.00	1.42
11.00	0.59
12.00	0.07
13.00	-0.05
14.00	-0.06

>  <Balaba_index>
0.99

>  <Harary_index>
107.46

>  <hyper_Wiener_index>
7456

>  <Platt_index>
120

>  <Randic_index>
14.72

>  <Szeged_index>
2959

>  <Wiener_index>
1844

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
480.81

>  <Accessible_Surface_Area>
513.83

>  <ASA_positive>
381.55

>  <ASA_negative>
132.28

>  <ASA_hydrophobic>
355.86

>  <ASA_polar>
157.97

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-0.82
11.00	-0.98
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.79

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.04
9.00	14.31
10.00	14.82
11.00	14.98
12.00	15.00
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.96
9.00	0.69
10.00	0.18
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
91.73

>  <resonant_structures>
1

>  <number_of_bonds>
50

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
45

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
4

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;1;2;2;1;2;1;1;1;2;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
85.40

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
55.67

>  <minimal_proj_radius>
5.03

$$$$
PE000628
  Mrv0541 05091614472D          

 49 56  0  0  0  0            999 V2000
   -0.7128    4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    3.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    5.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0375   -1.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -2.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -2.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -3.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1760   -1.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -2.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -2.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -3.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6016   -5.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403   -5.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -4.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -4.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 29 40  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000628

>  <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OCO3)C=C2C2OCC3C2COC3C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5.14-15.21-39H.6-11H2

>  <INCHI_KEY>
InChIKey=TUTPGZDOPYRLSX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
68.42073971303273

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
694.21089979

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C32H38O17

>  <JCHEM_IUPAC>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-0.36

>  <JCHEM_LOGP>
-1.8957694033333334

>  <ALOGPS_LOGS>
-2.23

>  <JCHEM_MASS>
694.6339

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.70039015213592

>  <JCHEM_PKA_STRONGEST_ACIDIC>
12.089748531597767

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576692617

>  <JCHEM_POLAR_SURFACE_AREA>
233.90999999999997

>  <JCHEM_REFRACTIVITY>
156.28440000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.12e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-{[2-({6-[4-(2H-1.3-benzodioxol-5-yl)-hexahydrofuro[3.4-c]furan-1-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
694.63

>  <empirical_formula>
C32H38O17

>  <atomic_composition_%w>
C (55.33%) - H (5.51%) - O (39.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
343.84

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
7

>  <logP>
-1.90

>  <topological_PSA>
233.91

>  <molecular_polarizability>
64.03

>  <molecular_polarizability_avg>
68.43

>  <rotatable_bonds>
8

>  <SMILES_format>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(C=C3OCOC3=C2)C2OCC3C2COC3C2=CC=C3OCOC3=C2)C(O)C(O)C1O

>  <logD>
0.00	-1.90
1.00	-1.90
2.00	-1.90
3.00	-1.90
4.00	-1.90
5.00	-1.90
6.00	-1.90
7.00	-1.90
8.00	-1.90
9.00	-1.90
10.00	-1.90
11.00	-1.93
12.00	-2.19
13.00	-3.44
14.00	-6.27

>  <Balaba_index>
0.97

>  <Harary_index>
251.55

>  <hyper_Wiener_index>
49632

>  <Platt_index>
168

>  <Randic_index>
23.75

>  <Szeged_index>
13745

>  <Wiener_index>
9030

>  <Wiener_polarity>
91

>  <vdwaals_surface_area>
897.95

>  <Accessible_Surface_Area>
827.59

>  <ASA_positive>
620.81

>  <ASA_negative>
206.78

>  <ASA_hydrophobic>
512.92

>  <ASA_polar>
314.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.01
11.00	-0.11
12.00	-0.73
13.00	-2.30
14.00	-4.12

>  <isoelectric_point>
4.74

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.00
2.00	34.00
3.00	34.00
4.00	34.00
5.00	34.00
6.00	34.00
7.00	34.00
8.00	34.00
9.00	34.00
10.00	34.01
11.00	34.08
12.00	34.59
13.00	36.03
14.00	37.74

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	6.99
11.00	6.92
12.00	6.41
13.00	4.97
14.00	3.26

>  <refractivity>
156.28

>  <resonant_structures>
1

>  <number_of_bonds>
94

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
44

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
87

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
6

>  <aliphatic_rings_5_atoms>
4

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
6

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
8

>  <C_rings>
2

>  <atom_in_ring>
38

>  <number_of_rings>
8

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;2;1;1;1;2;1;1;1;1;2;2;1;1;1;1;0;1;1;0;1;1;0;1;1;0;0;0;1;1;0;1;1;0;0;0;1;1;0

>  <rings_5_atoms>
4

>  <rings_6_atoms>
4

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
6

>  <hetero_rings>
6

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
155.79

>  <maximal_proj_radius>
9.70

>  <minimal_proj_area>
96.75

>  <minimal_proj_radius>
7.17

$$$$
9984
  Mrv0541 05091614482D          

 13 13  0  0  0  0            999 V2000
    3.5220    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  3  0  0  0
 11 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000630

>  <SMILES>
COC1=C(O)C=CC(C=CC=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7.12H.1H3/b3-2+

>  <INCHI_KEY>
InChIKey=DKZBBWMURDFHNE-NSCUHMNNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.380315597374334

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
178.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O3

>  <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <ALOGPS_LOGP>
2.22

>  <JCHEM_LOGP>
1.5162334203333336

>  <ALOGPS_LOGS>
-2.08

>  <JCHEM_MASS>
178.1846

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.515601076850212

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.2891797272383405

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
50.5786

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.47e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
coniferyl aldehyde

>  <IUPAC_name>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

>  <mass>
178.18

>  <empirical_formula>
C10H10O3

>  <atomic_composition_%w>
C (67.41%) - H (5.66%) - O (26.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
55.99

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.52

>  <topological_PSA>
46.53

>  <molecular_polarizability>
18.88

>  <molecular_polarizability_avg>
18.38

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(C=CC=O)=C1

>  <logD>
0.00	1.52
1.00	1.52
2.00	1.52
3.00	1.52
4.00	1.52
5.00	1.52
6.00	1.52
7.00	1.51
8.00	1.50
9.00	1.40
10.00	0.92
11.00	0.10
12.00	-0.49
13.00	-0.64
14.00	-0.66

>  <Balaba_index>
2.10

>  <Harary_index>
32.95

>  <hyper_Wiener_index>
722

>  <Platt_index>
32

>  <Randic_index>
6.27

>  <Szeged_index>
386

>  <Wiener_index>
266

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
253.00

>  <Accessible_Surface_Area>
373.11

>  <ASA_positive>
269.89

>  <ASA_negative>
103.22

>  <ASA_hydrophobic>
274.36

>  <ASA_polar>
98.75

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.23
10.00	-0.75
11.00	-0.97
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.63

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.23
10.00	6.75
11.00	6.97
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.77
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
50.58

>  <resonant_structures>
8

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.32

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
28.25

>  <minimal_proj_radius>
4.27

$$$$
5280802
  Mrv0541 05091614482D          

 15 15  0  0  0  0            999 V2000
    2.3645   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000631

>  <SMILES>
COC1=CC(\C=C\C=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7.13H.1-2H3/b4-3+

>  <INCHI_KEY>
InChIKey=CDICDSOGTRCHMG-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.342729107426923

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
208.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O4

>  <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enal

>  <ALOGPS_LOGP>
2.22

>  <JCHEM_LOGP>
1.3585621546666664

>  <ALOGPS_LOGS>
-2.49

>  <JCHEM_MASS>
208.2106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.935577431356307

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.244769839011704

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
57.041799999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.79e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
sinapyl aldehyde

>  <IUPAC_name>
(2E)-3-(4-hydroxy-3.5-dimethoxyphenyl)prop-2-enal

>  <mass>
208.21

>  <empirical_formula>
C11H12O4

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.91

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.36

>  <topological_PSA>
55.76

>  <molecular_polarizability>
21.41

>  <molecular_polarizability_avg>
21.34

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(\C=C\C=O)=CC(OC)=C1O

>  <logD>
0.00	1.36
1.00	1.36
2.00	1.36
3.00	1.36
4.00	1.36
5.00	1.36
6.00	1.36
7.00	1.35
8.00	1.31
9.00	1.03
10.00	0.29
11.00	-0.45
12.00	-0.73
13.00	-0.78
14.00	-0.78

>  <Balaba_index>
2.31

>  <Harary_index>
41.53

>  <hyper_Wiener_index>
1053

>  <Platt_index>
38

>  <Randic_index>
7.22

>  <Szeged_index>
542

>  <Wiener_index>
378

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
300.72

>  <Accessible_Surface_Area>
434.75

>  <ASA_positive>
331.28

>  <ASA_negative>
103.47

>  <ASA_hydrophobic>
326.32

>  <ASA_polar>
108.43

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.54
10.00	-0.92
11.00	-0.99
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.40

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.10
9.00	8.54
10.00	8.92
11.00	8.99
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.99
8.00	0.90
9.00	0.46
10.00	0.08
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
57.04

>  <resonant_structures>
8

>  <number_of_bonds>
27

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.93

>  <maximal_proj_radius>
6.32

>  <minimal_proj_area>
34.22

>  <minimal_proj_radius>
4.77

$$$$
332
  Mrv0541 05091614492D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000632

>  <SMILES>
COC1=C(O)C=CC(C=C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-3-7-4-5-8(10)9(6-7)11-2/h3-6.10H.1H2.2H3

>  <INCHI_KEY>
InChIKey=YOMSJEATGXXYPX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.03940538479918

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
150.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O2

>  <JCHEM_IUPAC>
4-ethenyl-2-methoxyphenol

>  <ALOGPS_LOGP>
1.84

>  <JCHEM_LOGP>
2.2487112966666665

>  <ALOGPS_LOGS>
-1.31

>  <JCHEM_MASS>
150.1745

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.034622277956638

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.89373168768089

>  <JCHEM_POLAR_SURFACE_AREA>
29.46

>  <JCHEM_REFRACTIVITY>
44.1884

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.42e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

>  <IUPAC_name>
4-ethenyl-2-methoxyphenol

>  <mass>
150.17

>  <empirical_formula>
C9H10O2

>  <atomic_composition_%w>
C (71.98%) - H (6.71%) - O (21.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
53.82

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.25

>  <topological_PSA>
29.46

>  <molecular_polarizability>
16.96

>  <molecular_polarizability_avg>
16.04

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(C=C)=C1

>  <logD>
0.00	2.25
1.00	2.25
2.00	2.25
3.00	2.25
4.00	2.25
5.00	2.25
6.00	2.25
7.00	2.25
8.00	2.24
9.00	2.21
10.00	1.97
11.00	1.26
12.00	0.48
13.00	0.13
14.00	0.07

>  <Balaba_index>
2.16

>  <Harary_index>
26.25

>  <hyper_Wiener_index>
344

>  <Platt_index>
28

>  <Randic_index>
5.27

>  <Szeged_index>
242

>  <Wiener_index>
154

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
227.07

>  <Accessible_Surface_Area>
335.10

>  <ASA_positive>
270.30

>  <ASA_negative>
64.80

>  <ASA_hydrophobic>
282.21

>  <ASA_polar>
52.89

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.08
10.00	-0.48
11.00	-0.90
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.56

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.01
9.00	4.08
10.00	4.48
11.00	4.90
12.00	4.99
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.92
10.00	0.52
11.00	0.10
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
44.19

>  <resonant_structures>
3

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.90

>  <maximal_proj_radius>
5.11

>  <minimal_proj_area>
28.04

>  <minimal_proj_radius>
3.99

$$$$
62465
  Mrv0541 05091614502D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000633

>  <SMILES>
CCC1=CC(OC)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6.10H.3H2.1-2H3

>  <INCHI_KEY>
InChIKey=CHWNEIVBYREQRF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.739365870384525

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
152.083729628

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H12O2

>  <JCHEM_IUPAC>
4-ethyl-2-methoxyphenol

>  <ALOGPS_LOGP>
2.36

>  <JCHEM_LOGP>
2.469999283

>  <ALOGPS_LOGS>
-1.80

>  <JCHEM_MASS>
152.1904

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.30026611860602

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.891012437808494

>  <JCHEM_POLAR_SURFACE_AREA>
29.46

>  <JCHEM_REFRACTIVITY>
44.144299999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.41e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-ethylguaiacol

>  <IUPAC_name>
4-ethyl-2-methoxyphenol

>  <mass>
152.19

>  <empirical_formula>
C9H12O2

>  <atomic_composition_%w>
C (71.03%) - H (7.95%) - O (21.03%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
46.25

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.47

>  <topological_PSA>
29.46

>  <molecular_polarizability>
17.05

>  <molecular_polarizability_avg>
16.74

>  <rotatable_bonds>
2

>  <SMILES_format>
CCC1=CC(OC)=C(O)C=C1

>  <logD>
0.00	2.47
1.00	2.47
2.00	2.47
3.00	2.47
4.00	2.47
5.00	2.47
6.00	2.47
7.00	2.47
8.00	2.47
9.00	2.45
10.00	2.29
11.00	1.70
12.00	0.88
13.00	0.38
14.00	0.28

>  <Balaba_index>
2.16

>  <Harary_index>
26.25

>  <hyper_Wiener_index>
344

>  <Platt_index>
28

>  <Randic_index>
5.27

>  <Szeged_index>
242

>  <Wiener_index>
154

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
257.57

>  <Accessible_Surface_Area>
372.91

>  <ASA_positive>
285.02

>  <ASA_negative>
87.89

>  <ASA_hydrophobic>
320.26

>  <ASA_polar>
52.65

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.05
10.00	-0.33
11.00	-0.83
12.00	-0.98
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.70

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.05
10.00	4.33
11.00	4.83
12.00	4.98
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	0.95
10.00	0.67
11.00	0.17
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
44.14

>  <resonant_structures>
1

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;1;1;1;1;0;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.20

>  <maximal_proj_radius>
5.02

>  <minimal_proj_area>
30.08

>  <minimal_proj_radius>
3.94

$$$$
PE000634
  Mrv0541 05091614512D          

 18 19  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000634

>  <SMILES>
COC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-18-14-10-12(9-13(16)15(14)17)8-7-11-5-3-2-4-6-11/h2-10.16-17H.1H3/b8-7+

>  <INCHI_KEY>
InChIKey=WBBHYMRWGHBXLS-BQYQJAHWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.462225724370445

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
242.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O3

>  <JCHEM_IUPAC>
3-methoxy-5-[(E)-2-phenylethenyl]benzene-1.2-diol

>  <ALOGPS_LOGP>
3.16

>  <JCHEM_LOGP>
3.548284942333333

>  <ALOGPS_LOGS>
-3.68

>  <JCHEM_MASS>
242.2699

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.091776897132426

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.46472845724884

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.905408123603856

>  <JCHEM_POLAR_SURFACE_AREA>
49.69

>  <JCHEM_REFRACTIVITY>
71.93780000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
5.05e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-5-[(E)-2-phenylethenyl]benzene-1.2-diol

>  <IUPAC_name>
3-methoxy-5-[(E)-2-phenylethenyl]benzene-1.2-diol

>  <mass>
242.27

>  <empirical_formula>
C15H14O3

>  <atomic_composition_%w>
C (74.36%) - H (5.82%) - O (19.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
87.10

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.55

>  <topological_PSA>
49.69

>  <molecular_polarizability>
27.24

>  <molecular_polarizability_avg>
26.46

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(\C=C\C2=CC=CC=C2)=CC(O)=C1O

>  <logD>
0.00	3.55
1.00	3.55
2.00	3.55
3.00	3.55
4.00	3.55
5.00	3.55
6.00	3.55
7.00	3.55
8.00	3.53
9.00	3.42
10.00	2.91
11.00	2.09
12.00	1.51
13.00	1.15
14.00	0.46

>  <Balaba_index>
1.66

>  <Harary_index>
54.59

>  <hyper_Wiener_index>
2217

>  <Platt_index>
50

>  <Randic_index>
8.70

>  <Szeged_index>
1010

>  <Wiener_index>
661

>  <Wiener_polarity>
25

>  <vdwaals_surface_area>
344.73

>  <Accessible_Surface_Area>
466.94

>  <ASA_positive>
331.69

>  <ASA_negative>
135.24

>  <ASA_hydrophobic>
378.83

>  <ASA_polar>
88.11

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-0.78
11.00	-0.98
12.00	-1.10
13.00	-1.54
14.00	-1.92

>  <isoelectric_point>
2.28

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.26
10.00	6.78
11.00	6.98
12.00	7.07
13.00	7.45
14.00	7.89

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.74
10.00	1.22
11.00	1.02
12.00	0.93
13.00	0.55
14.00	0.11

>  <refractivity>
71.94

>  <resonant_structures>
4

>  <number_of_bonds>
33

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.52

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
34.00

>  <minimal_proj_radius>
4.76

$$$$
323
  Mrv0541 05091614522D          

 11 12  0  0  0  0            999 V2000
    2.9562   -0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000635

>  <SMILES>
O=C1OC2=CC=CC=C2C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

>  <INCHI_KEY>
InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.362090921932825

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
146.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H6O2

>  <JCHEM_IUPAC>
2H-chromen-2-one

>  <ALOGPS_LOGP>
1.72

>  <JCHEM_LOGP>
1.783359615333333

>  <ALOGPS_LOGS>
-2.16

>  <JCHEM_MASS>
146.1427

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.940141845991088

>  <JCHEM_POLAR_SURFACE_AREA>
26.3

>  <JCHEM_REFRACTIVITY>
41.5486

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
1.00e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2H-1-benzopyran-2-one

>  <IUPAC_name>
2H-chromen-2-one

>  <mass>
146.14

>  <empirical_formula>
C9H6O2

>  <atomic_composition_%w>
C (73.97%) - H (4.14%) - O (21.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
51.47

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
1.78

>  <topological_PSA>
26.30

>  <molecular_polarizability>
15.70

>  <molecular_polarizability_avg>
14.36

>  <rotatable_bonds>
0

>  <SMILES_format>
O=C1OC2=CC=CC=C2C=C1

>  <logD>
0.00	1.78
1.00	1.78
2.00	1.78
3.00	1.78
4.00	1.78
5.00	1.78
6.00	1.78
7.00	1.78
8.00	1.78
9.00	1.78
10.00	1.78
11.00	1.78
12.00	1.78
13.00	1.78
14.00	1.78

>  <Balaba_index>
1.93

>  <Harary_index>
27.63

>  <hyper_Wiener_index>
305

>  <Platt_index>
32

>  <Randic_index>
5.36

>  <Szeged_index>
308

>  <Wiener_index>
144

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
186.19

>  <Accessible_Surface_Area>
279.96

>  <ASA_positive>
172.60

>  <ASA_negative>
107.36

>  <ASA_hydrophobic>
216.61

>  <ASA_polar>
63.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
41.55

>  <resonant_structures>
34

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
1

>  <aromatic_bonds>
11

>  <chain_bonds>
1

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
17

>  <aliphatic_atoms>
1

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
1

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
51.44

>  <maximal_proj_radius>
5.00

>  <minimal_proj_area>
19.76

>  <minimal_proj_radius>
3.66

$$$$
68108
  Mrv0541 05091614532D          

 11 12  0  0  0  0            999 V2000
    1.5922   -0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862    1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000636

>  <SMILES>
O=C1OC=CC2=CC=CC=C12

>  <INCHI_IDENTIFIER>
InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H

>  <INCHI_KEY>
InChIKey=IQZZFVDIZRWADY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.227665208213788

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
146.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H6O2

>  <JCHEM_IUPAC>
1H-isochromen-1-one

>  <ALOGPS_LOGP>
1.53

>  <JCHEM_LOGP>
2.0533903313333335

>  <ALOGPS_LOGS>
-2.02

>  <JCHEM_MASS>
146.1427

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-7.022895130511538

>  <JCHEM_POLAR_SURFACE_AREA>
26.3

>  <JCHEM_REFRACTIVITY>
41.486000000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
1.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isocoumarin

>  <IUPAC_name>
1H-isochromen-1-one

>  <mass>
146.14

>  <empirical_formula>
C9H6O2

>  <atomic_composition_%w>
C (73.97%) - H (4.14%) - O (21.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.93

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
2.05

>  <topological_PSA>
26.30

>  <molecular_polarizability>
15.69

>  <molecular_polarizability_avg>
14.23

>  <rotatable_bonds>
0

>  <SMILES_format>
O=C1OC=CC2=CC=CC=C12

>  <logD>
0.00	2.05
1.00	2.05
2.00	2.05
3.00	2.05
4.00	2.05
5.00	2.05
6.00	2.05
7.00	2.05
8.00	2.05
9.00	2.05
10.00	2.05
11.00	2.05
12.00	2.05
13.00	2.05
14.00	2.05

>  <Balaba_index>
1.99

>  <Harary_index>
27.85

>  <hyper_Wiener_index>
285

>  <Platt_index>
32

>  <Randic_index>
5.38

>  <Szeged_index>
300

>  <Wiener_index>
140

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
185.05

>  <Accessible_Surface_Area>
273.36

>  <ASA_positive>
153.95

>  <ASA_negative>
119.41

>  <ASA_hydrophobic>
208.28

>  <ASA_polar>
65.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
41.49

>  <resonant_structures>
36

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
1

>  <aromatic_bonds>
11

>  <chain_bonds>
1

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
17

>  <aliphatic_atoms>
1

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
1

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
51.31

>  <maximal_proj_radius>
4.74

>  <minimal_proj_area>
22.76

>  <minimal_proj_radius>
3.85

$$$$
28516
  Mrv0541 05091614542D          

 13 14  0  0  1  0            999 V2000
    2.3643    0.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -1.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -1.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    0.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000637

>  <SMILES>
CC1CC2=C(C(O)=CC=C2)C(=O)O1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4.6.11H.5H2.1H3

>  <INCHI_KEY>
InChIKey=KWILGNNWGSNMPA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.998797320976525

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
178.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O3

>  <JCHEM_IUPAC>
8-hydroxy-3-methyl-3.4-dihydro-1H-2-benzopyran-1-one

>  <ALOGPS_LOGP>
2.27

>  <JCHEM_LOGP>
2.5796209893333333

>  <ALOGPS_LOGS>
-1.75

>  <JCHEM_MASS>
178.1846

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.652553359850291

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.295219685147942

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
47.79260000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.14e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ochracin

>  <IUPAC_name>
8-hydroxy-3-methyl-3.4-dihydro-1H-2-benzopyran-1-one

>  <mass>
178.18

>  <empirical_formula>
C10H10O3

>  <atomic_composition_%w>
C (67.41%) - H (5.66%) - O (26.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.35

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.58

>  <topological_PSA>
46.53

>  <molecular_polarizability>
18.32

>  <molecular_polarizability_avg>
18.00

>  <rotatable_bonds>
0

>  <SMILES_format>
CC1CC2=C(C(O)=CC=C2)C(=O)O1

>  <logD>
0.00	2.58
1.00	2.58
2.00	2.58
3.00	2.58
4.00	2.58
5.00	2.58
6.00	2.58
7.00	2.58
8.00	2.57
9.00	2.49
10.00	2.08
11.00	1.28
12.00	0.67
13.00	0.50
14.00	0.47

>  <Balaba_index>
1.78

>  <Harary_index>
36.20

>  <hyper_Wiener_index>
486

>  <Platt_index>
40

>  <Randic_index>
6.18

>  <Szeged_index>
446

>  <Wiener_index>
220

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
252.70

>  <Accessible_Surface_Area>
337.93

>  <ASA_positive>
226.38

>  <ASA_negative>
111.55

>  <ASA_hydrophobic>
258.61

>  <ASA_polar>
79.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.69
11.00	-0.96
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.67

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.02
9.00	4.18
10.00	4.69
11.00	4.96
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.82
10.00	0.31
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
47.79

>  <resonant_structures>
4

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;1;1;2;2;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
58.74

>  <maximal_proj_radius>
5.28

>  <minimal_proj_area>
28.21

>  <minimal_proj_radius>
4.07

$$$$
5280460
  Mrv0541 05091614552D          

 14 15  0  0  0  0            999 V2000
    4.5305   -1.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -1.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000638

>  <SMILES>
COC1=C(O)C=C2OC(=O)C=CC2=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5.11H.1H3

>  <INCHI_KEY>
InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.362927461930806

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
192.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H8O4

>  <JCHEM_IUPAC>
7-hydroxy-6-methoxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
1.65

>  <JCHEM_LOGP>
1.3221230279999998

>  <ALOGPS_LOGS>
-1.91

>  <JCHEM_MASS>
192.1681

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.263751612912468

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.882342454181455

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
49.9927

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.35e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
scopoletin

>  <IUPAC_name>
7-hydroxy-6-methoxy-2H-chromen-2-one

>  <mass>
192.17

>  <empirical_formula>
C10H8O4

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
59.13

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.32

>  <topological_PSA>
55.76

>  <molecular_polarizability>
18.86

>  <molecular_polarizability_avg>
18.36

>  <rotatable_bonds>
1

>  <SMILES_format>
COC1=C(O)C=C2OC(=O)C=CC2=C1

>  <logD>
0.00	1.32
1.00	1.32
2.00	1.32
3.00	1.32
4.00	1.32
5.00	1.32
6.00	1.32
7.00	1.30
8.00	1.13
9.00	0.53
10.00	-0.28
11.00	-0.73
12.00	-0.82
13.00	-0.83
14.00	-0.83

>  <Balaba_index>
1.97

>  <Harary_index>
39.66

>  <hyper_Wiener_index>
722

>  <Platt_index>
42

>  <Randic_index>
6.70

>  <Szeged_index>
562

>  <Wiener_index>
288

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
245.16

>  <Accessible_Surface_Area>
348.04

>  <ASA_positive>
251.22

>  <ASA_negative>
96.82

>  <ASA_hydrophobic>
231.95

>  <ASA_polar>
116.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.35
9.00	-0.84
10.00	-0.98
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
1.68

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.01
7.00	6.05
8.00	6.35
9.00	6.84
10.00	6.98
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.99
7.00	0.95
8.00	0.65
9.00	0.16
10.00	0.02
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
49.99

>  <resonant_structures>
79

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
11

>  <chain_bonds>
4

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
22

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;2;2;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
60.52

>  <maximal_proj_radius>
5.91

>  <minimal_proj_area>
28.44

>  <minimal_proj_radius>
3.67

$$$$
5281416
  Mrv0541 05091614562D          

 13 14  0  0  0  0            999 V2000
    4.5309   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000639

>  <SMILES>
OC1=C(O)C=C2C=CC(=O)OC2=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4.10-11H

>  <INCHI_KEY>
InChIKey=ILEDWLMCKZNDJK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.30940228577687

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
178.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H6O4

>  <JCHEM_IUPAC>
6.7-dihydroxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
1.38

>  <JCHEM_LOGP>
1.1762289719999999

>  <ALOGPS_LOGS>
-1.59

>  <JCHEM_MASS>
178.1415

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.27322165459807

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.9149077763827895

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.2656901008042505

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
45.5104

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
4.60e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
esculetin

>  <IUPAC_name>
6.7-dihydroxy-2H-chromen-2-one

>  <mass>
178.14

>  <empirical_formula>
C9H6O4

>  <atomic_composition_%w>
C (60.68%) - H (3.39%) - O (35.93%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
51.52

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.18

>  <topological_PSA>
66.76

>  <molecular_polarizability>
16.96

>  <molecular_polarizability_avg>
16.31

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=C(O)C=C2C=CC(=O)OC2=C1

>  <logD>
0.00	1.18
1.00	1.18
2.00	1.18
3.00	1.18
4.00	1.18
5.00	1.18
6.00	1.17
7.00	1.13
8.00	0.83
9.00	0.09
10.00	-0.65
11.00	-0.95
12.00	-1.16
13.00	-1.76
14.00	-2.58

>  <Balaba_index>
1.70

>  <Harary_index>
35.74

>  <hyper_Wiener_index>
540

>  <Platt_index>
40

>  <Randic_index>
6.16

>  <Szeged_index>
466

>  <Wiener_index>
230

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
208.26

>  <Accessible_Surface_Area>
293.51

>  <ASA_positive>
190.20

>  <ASA_negative>
103.31

>  <ASA_hydrophobic>
149.55

>  <ASA_polar>
143.96

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.55
9.00	-0.92
10.00	-1.00
11.00	-1.05
12.00	-1.35
13.00	-1.85
14.00	-1.98

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.01
7.00	6.11
8.00	6.55
9.00	6.92
10.00	7.00
11.00	7.05
12.00	7.35
13.00	7.84
14.00	7.98

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.45
9.00	1.08
10.00	1.00
11.00	0.95
12.00	0.65
13.00	0.16
14.00	0.02

>  <refractivity>
45.51

>  <resonant_structures>
79

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
11

>  <chain_bonds>
3

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
19

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.97

>  <maximal_proj_radius>
5.32

>  <minimal_proj_area>
23.94

>  <minimal_proj_radius>
3.80

$$$$
5281417
  Mrv0541 05091614572D          

 24 26  0  0  1  0            999 V2000
    4.2365    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -2.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -2.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  1  0  0  0
  2 16  1  0  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
 12  5  1  6  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000640

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4.10.12-17.19-21H.5H2/t10-.12-.13+.14-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=XHCADAYNFIFUHF-TVKJYDDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.511522234148078

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
340.07943211

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H16O9

>  <JCHEM_IUPAC>
7-hydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

>  <ALOGPS_LOGP>
-0.53

>  <JCHEM_LOGP>
-1.0918391213333336

>  <ALOGPS_LOGS>
-1.52

>  <JCHEM_MASS>
340.2821

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.200222650441898

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.116544190796061

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549120067

>  <JCHEM_POLAR_SURFACE_AREA>
145.91

>  <JCHEM_REFRACTIVITY>
77.65480000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.03e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
aesculin

>  <IUPAC_name>
7-hydroxy-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

>  <mass>
340.28

>  <empirical_formula>
C15H16O9

>  <atomic_composition_%w>
C (52.94%) - H (4.74%) - O (42.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
174.72

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
5

>  <logP>
-1.09

>  <topological_PSA>
145.91

>  <molecular_polarizability>
30.74

>  <molecular_polarizability_avg>
31.51

>  <rotatable_bonds>
3

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.09
1.00	-1.09
2.00	-1.09
3.00	-1.09
4.00	-1.09
5.00	-1.09
6.00	-1.10
7.00	-1.12
8.00	-1.34
9.00	-2.01
10.00	-2.79
11.00	-3.19
12.00	-3.45
13.00	-4.29
14.00	-6.01

>  <Balaba_index>
1.50

>  <Harary_index>
87.65

>  <hyper_Wiener_index>
4937

>  <Platt_index>
76

>  <Randic_index>
11.40

>  <Szeged_index>
2328

>  <Wiener_index>
1339

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
414.47

>  <Accessible_Surface_Area>
434.60

>  <ASA_positive>
296.97

>  <ASA_negative>
137.64

>  <ASA_hydrophobic>
219.25

>  <ASA_polar>
215.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.07
8.00	-0.43
9.00	-0.89
10.00	-0.99
11.00	-1.07
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
2.63

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.01
7.00	16.07
8.00	16.43
9.00	16.88
10.00	16.99
11.00	17.06
12.00	17.43
13.00	18.29
14.00	19.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	4.99
7.00	4.93
8.00	4.57
9.00	4.12
10.00	4.01
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
77.65

>  <resonant_structures>
79

>  <number_of_bonds>
42

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
11

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
40

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
92.56

>  <maximal_proj_radius>
7.48

>  <minimal_proj_area>
43.32

>  <minimal_proj_radius>
4.96

$$$$
5281426
  Mrv0541 05091614582D          

 12 13  0  0  0  0            999 V2000
    4.9740   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000641

>  <SMILES>
OC1=CC2=C(C=C1)C=CC(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5.10H

>  <INCHI_KEY>
InChIKey=ORHBXUUXSCNDEV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.369727808099249

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
162.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H6O3

>  <JCHEM_IUPAC>
7-hydroxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
1.85

>  <JCHEM_LOGP>
1.4797942936666666

>  <ALOGPS_LOGS>
-1.57

>  <JCHEM_MASS>
162.1421

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.8357602201831815

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.940639034952481

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
43.529500000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
4.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
umbelliferone

>  <IUPAC_name>
7-hydroxy-2H-chromen-2-one

>  <mass>
162.14

>  <empirical_formula>
C9H6O3

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
43.42

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.48

>  <topological_PSA>
46.53

>  <molecular_polarizability>
16.31

>  <molecular_polarizability_avg>
15.37

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=C2C=CC(=O)OC2=C1

>  <logD>
0.00	1.48
1.00	1.48
2.00	1.48
3.00	1.48
4.00	1.48
5.00	1.48
6.00	1.47
7.00	1.42
8.00	1.09
9.00	0.32
10.00	-0.41
11.00	-0.68
12.00	-0.72
13.00	-0.72
14.00	-0.72

>  <Balaba_index>
1.79

>  <Harary_index>
31.53

>  <hyper_Wiener_index>
416

>  <Platt_index>
36

>  <Randic_index>
5.75

>  <Szeged_index>
383

>  <Wiener_index>
185

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
197.57

>  <Accessible_Surface_Area>
288.48

>  <ASA_positive>
169.53

>  <ASA_negative>
118.95

>  <ASA_hydrophobic>
181.01

>  <ASA_polar>
107.47

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.13
8.00	-0.59
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.01
7.00	4.13
8.00	4.59
9.00	4.94
10.00	4.99
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.99
7.00	0.87
8.00	0.41
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.53

>  <resonant_structures>
53

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
11

>  <chain_bonds>
2

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
18

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
2

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.87

>  <maximal_proj_radius>
5.07

>  <minimal_proj_area>
22.95

>  <minimal_proj_radius>
3.72

$$$$
14101
  Mrv0541 05091614592D          

 12 13  0  0  0  0            999 V2000
    3.4499    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -1.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000642

>  <SMILES>
OC1=CC(=O)C2=CC=CC=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5.11H

>  <INCHI_KEY>
InChIKey=OWBBAPRUYLEWRR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.324499474966693

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
162.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H6O3

>  <JCHEM_IUPAC>
2-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.75

>  <JCHEM_LOGP>
1.8054621266666664

>  <ALOGPS_LOGS>
-1.66

>  <JCHEM_MASS>
162.1421

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
18.566893088573853

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.792546902935476

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.512864088523751

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
52.5666

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.55e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycoumarin

>  <IUPAC_name>
2-hydroxy-4H-chromen-4-one

>  <mass>
162.14

>  <empirical_formula>
C9H6O3

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
38.79

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.81

>  <topological_PSA>
46.53

>  <molecular_polarizability>
16.24

>  <molecular_polarizability_avg>
15.32

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC(=O)C2=CC=CC=C2O1

>  <logD>
0.00	1.81
1.00	1.81
2.00	1.81
3.00	1.81
4.00	1.81
5.00	1.80
6.00	1.80
7.00	1.74
8.00	1.39
9.00	0.57
10.00	-0.38
11.00	-1.23
12.00	-1.64
13.00	-1.71
14.00	-1.72

>  <Balaba_index>
1.86

>  <Harary_index>
31.83

>  <hyper_Wiener_index>
385

>  <Platt_index>
36

>  <Randic_index>
5.77

>  <Szeged_index>
372

>  <Wiener_index>
179

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
197.03

>  <Accessible_Surface_Area>
290.81

>  <ASA_positive>
174.38

>  <ASA_negative>
116.42

>  <ASA_hydrophobic>
191.41

>  <ASA_polar>
99.39

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.62
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.02
7.00	6.14
8.00	6.62
9.00	6.94
10.00	6.99
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.86
8.00	0.38
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
52.57

>  <resonant_structures>
51

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
11

>  <chain_bonds>
2

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
18

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
2

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
52.89

>  <maximal_proj_radius>
5.04

>  <minimal_proj_area>
21.15

>  <minimal_proj_radius>
3.80

$$$$
16928
  Mrv0541 05091615002D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000643

>  <SMILES>
COC1=C(O)C=CC(CCO)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3.6.10-11H.4-5H2.1H3

>  <INCHI_KEY>
InChIKey=XHUBSJRBOQIZNI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.735043077772346

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
168.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H12O3

>  <JCHEM_IUPAC>
4-(2-hydroxyethyl)-2-methoxyphenol

>  <ALOGPS_LOGP>
0.95

>  <JCHEM_LOGP>
1.0333206663333336

>  <ALOGPS_LOGS>
-1.16

>  <JCHEM_MASS>
168.1898

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.95143078228585

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.185383789635116

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.410389186578838

>  <JCHEM_POLAR_SURFACE_AREA>
49.69

>  <JCHEM_REFRACTIVITY>
46.073

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.16e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
homovanillyl alcohol

>  <IUPAC_name>
4-(2-hydroxyethyl)-2-methoxyphenol

>  <mass>
168.19

>  <empirical_formula>
C9H12O3

>  <atomic_composition_%w>
C (64.27%) - H (7.19%) - O (28.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
57.65

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.03

>  <topological_PSA>
49.69

>  <molecular_polarizability>
17.68

>  <molecular_polarizability_avg>
17.74

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(CCO)=C1

>  <logD>
0.00	1.03
1.00	1.03
2.00	1.03
3.00	1.03
4.00	1.03
5.00	1.03
6.00	1.03
7.00	1.03
8.00	1.03
9.00	1.01
10.00	0.82
11.00	0.17
12.00	-0.64
13.00	-1.07
14.00	-1.16

>  <Balaba_index>
2.33

>  <Harary_index>
29.60

>  <hyper_Wiener_index>
502

>  <Platt_index>
30

>  <Randic_index>
5.77

>  <Szeged_index>
308

>  <Wiener_index>
204

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
267.74

>  <Accessible_Surface_Area>
376.69

>  <ASA_positive>
292.82

>  <ASA_negative>
83.87

>  <ASA_hydrophobic>
281.34

>  <ASA_polar>
95.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.06
10.00	-0.39
11.00	-0.87
12.00	-0.99
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
3.90

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.06
10.00	6.39
11.00	6.87
12.00	6.99
13.00	7.00
14.00	7.01

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.94
10.00	1.61
11.00	1.13
12.00	1.01
13.00	1.00
14.00	0.99

>  <refractivity>
46.07

>  <resonant_structures>
1

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
56.13

>  <maximal_proj_radius>
5.34

>  <minimal_proj_area>
31.62

>  <minimal_proj_radius>
4.10

$$$$
596370
  Mrv0541 05091615012D          

 12 12  0  0  0  0            999 V2000
    2.3645    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  3  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000644

>  <SMILES>
COC1=C(O)C=C(C=CC)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7.11H.1-2H3/b4-3+

>  <INCHI_KEY>
InChIKey=LHJZSWVADJCBNI-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.35893756957931

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
164.083729628

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O2

>  <JCHEM_IUPAC>
2-methoxy-5-(prop-1-en-1-yl)phenol

>  <ALOGPS_LOGP>
2.79

>  <JCHEM_LOGP>
2.6353462913333328

>  <ALOGPS_LOGS>
-2.04

>  <JCHEM_MASS>
164.2011

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.856368431075763

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.888191663183701

>  <JCHEM_POLAR_SURFACE_AREA>
29.46

>  <JCHEM_REFRACTIVITY>
49.8619

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.48e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-(prop-1-en-1-yl)phenol

>  <IUPAC_name>
2-methoxy-5-(prop-1-en-1-yl)phenol

>  <mass>
164.20

>  <empirical_formula>
C10H12O2

>  <atomic_composition_%w>
C (73.15%) - H (7.37%) - O (19.49%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
52.12

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.64

>  <topological_PSA>
29.46

>  <molecular_polarizability>
18.81

>  <molecular_polarizability_avg>
18.36

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=CC)C=C1

>  <logD>
0.00	2.64
1.00	2.64
2.00	2.64
3.00	2.64
4.00	2.64
5.00	2.64
6.00	2.64
7.00	2.63
8.00	2.63
9.00	2.58
10.00	2.26
11.00	1.50
12.00	0.77
13.00	0.50
14.00	0.46

>  <Balaba_index>
2.30

>  <Harary_index>
29.53

>  <hyper_Wiener_index>
523

>  <Platt_index>
30

>  <Randic_index>
5.77

>  <Szeged_index>
314

>  <Wiener_index>
207

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
258.90

>  <Accessible_Surface_Area>
394.14

>  <ASA_positive>
308.35

>  <ASA_negative>
85.79

>  <ASA_hydrophobic>
341.88

>  <ASA_polar>
52.26

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.01
9.00	4.12
10.00	4.58
11.00	4.93
12.00	4.99
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.88
10.00	0.42
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
49.86

>  <resonant_structures>
3

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
60.20

>  <maximal_proj_radius>
6.28

>  <minimal_proj_area>
28.29

>  <minimal_proj_radius>
3.64

$$$$
637563
  Mrv0541 05091615022D          

 11 11  0  0  0  0            999 V2000
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000645

>  <SMILES>
COC1=CC=C(\C=C\C)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H.1-2H3/b4-3+

>  <INCHI_KEY>
InChIKey=RUVINXPYWBROJD-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.459544272217585

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
148.088815006

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O

>  <JCHEM_IUPAC>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

>  <ALOGPS_LOGP>
3.40

>  <JCHEM_LOGP>
2.9389116129999997

>  <ALOGPS_LOGS>
-2.92

>  <JCHEM_MASS>
148.2017

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

>  <JCHEM_POLAR_SURFACE_AREA>
9.23

>  <JCHEM_REFRACTIVITY>
47.881

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.77e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
anethole

>  <IUPAC_name>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

>  <mass>
148.20

>  <empirical_formula>
C10H12O

>  <atomic_composition_%w>
C (81.04%) - H (8.16%) - O (10.8%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
46.10

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
2.94

>  <topological_PSA>
9.23

>  <molecular_polarizability>
18.24

>  <molecular_polarizability_avg>
17.46

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(\C=C\C)C=C1

>  <logD>
0.00	2.94
1.00	2.94
2.00	2.94
3.00	2.94
4.00	2.94
5.00	2.94
6.00	2.94
7.00	2.94
8.00	2.94
9.00	2.94
10.00	2.94
11.00	2.94
12.00	2.94
13.00	2.94
14.00	2.94

>  <Balaba_index>
1.94

>  <Harary_index>
25.41

>  <hyper_Wiener_index>
432

>  <Platt_index>
26

>  <Randic_index>
5.36

>  <Szeged_index>
260

>  <Wiener_index>
170

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
248.17

>  <Accessible_Surface_Area>
389.28

>  <ASA_positive>
307.70

>  <ASA_negative>
81.57

>  <ASA_hydrophobic>
370.73

>  <ASA_polar>
18.55

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
47.88

>  <resonant_structures>
2

>  <number_of_bonds>
23

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
57.59

>  <maximal_proj_radius>
6.34

>  <minimal_proj_area>
26.41

>  <minimal_proj_radius>
3.48

$$$$
3314
  Mrv0541 05091615032D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000646

>  <SMILES>
COC1=C(O)C=CC(CC=C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3.5-7.11H.1.4H2.2H3

>  <INCHI_KEY>
InChIKey=RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.896536620818406

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
164.083729628

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O2

>  <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol

>  <ALOGPS_LOGP>
2.66

>  <JCHEM_LOGP>
2.6105799616666663

>  <ALOGPS_LOGS>
-2.06

>  <JCHEM_MASS>
164.2011

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

>  <JCHEM_POLAR_SURFACE_AREA>
29.46

>  <JCHEM_REFRACTIVITY>
48.7894

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eugenol

>  <IUPAC_name>
2-methoxy-4-(prop-2-en-1-yl)phenol

>  <mass>
164.20

>  <empirical_formula>
C10H12O2

>  <atomic_composition_%w>
C (73.15%) - H (7.37%) - O (19.49%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.08

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.61

>  <topological_PSA>
29.46

>  <molecular_polarizability>
18.73

>  <molecular_polarizability_avg>
17.90

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(CC=C)=C1

>  <logD>
0.00	2.61
1.00	2.61
2.00	2.61
3.00	2.61
4.00	2.61
5.00	2.61
6.00	2.61
7.00	2.61
8.00	2.61
9.00	2.56
10.00	2.28
11.00	1.55
12.00	0.79
13.00	0.48
14.00	0.43

>  <Balaba_index>
2.33

>  <Harary_index>
29.60

>  <hyper_Wiener_index>
502

>  <Platt_index>
30

>  <Randic_index>
5.77

>  <Szeged_index>
308

>  <Wiener_index>
204

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
257.81

>  <Accessible_Surface_Area>
363.45

>  <ASA_positive>
276.89

>  <ASA_negative>
86.56

>  <ASA_hydrophobic>
310.84

>  <ASA_polar>
52.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.10
10.00	-0.53
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.01
9.00	4.10
10.00	4.53
11.00	4.92
12.00	4.99
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.47
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
48.79

>  <resonant_structures>
1

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.09

>  <maximal_proj_radius>
5.22

>  <minimal_proj_area>
33.73

>  <minimal_proj_radius>
4.12

$$$$
7136
  Mrv0541 05091615042D          

 15 15  0  0  0  0            999 V2000
    2.3645    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000647

>  <SMILES>
COC1=C(OC(C)=O)C=CC(CC=C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4.6-8H.1.5H2.2-3H3

>  <INCHI_KEY>
InChIKey=SCCDQYPEOIRVGX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.134028020707618

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
206.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H14O3

>  <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

>  <ALOGPS_LOGP>
3.00

>  <JCHEM_LOGP>
2.5214062576666665

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
206.2378

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.901685759396831

>  <JCHEM_POLAR_SURFACE_AREA>
35.53

>  <JCHEM_REFRACTIVITY>
57.940900000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.51e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eugenyl acetate

>  <IUPAC_name>
2-methoxy-4-(prop-2-en-1-yl)phenyl acetate

>  <mass>
206.24

>  <empirical_formula>
C12H14O3

>  <atomic_composition_%w>
C (69.88%) - H (6.84%) - O (23.27%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.96

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
2.52

>  <topological_PSA>
35.53

>  <molecular_polarizability>
22.55

>  <molecular_polarizability_avg>
22.14

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(OC(C)=O)C=CC(CC=C)=C1

>  <logD>
0.00	2.52
1.00	2.52
2.00	2.52
3.00	2.52
4.00	2.52
5.00	2.52
6.00	2.52
7.00	2.52
8.00	2.52
9.00	2.52
10.00	2.52
11.00	2.52
12.00	2.52
13.00	2.52
14.00	2.52

>  <Balaba_index>
2.25

>  <Harary_index>
41.14

>  <hyper_Wiener_index>
1118

>  <Platt_index>
38

>  <Randic_index>
7.17

>  <Szeged_index>
552

>  <Wiener_index>
388

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
320.51

>  <Accessible_Surface_Area>
440.81

>  <ASA_positive>
323.13

>  <ASA_negative>
117.68

>  <ASA_hydrophobic>
387.24

>  <ASA_polar>
53.57

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
57.94

>  <resonant_structures>
4

>  <number_of_bonds>
29

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
29

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
67.96

>  <maximal_proj_radius>
6.55

>  <minimal_proj_area>
36.21

>  <minimal_proj_radius>
4.18

$$$$
42675
  Mrv0541 05091615052D          

 21 21  0  0  1  0            999 V2000
    3.5220    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000648

>  <SMILES>
CCCCCC(O)CC(=O)CCC1CCC(O)C(C1)OC

>  <INCHI_IDENTIFIER>
InChI=1S/C17H32O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h13-14.16-18.20H.3-12H2.1-2H3

>  <INCHI_KEY>
InChIKey=ONQQLFWDTJJQKU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.54251362147026

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
300.230059512

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H32O4

>  <JCHEM_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one

>  <ALOGPS_LOGP>
2.64

>  <JCHEM_LOGP>
2.727024648666667

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
300.4336

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.13561255185023

>  <JCHEM_PKA_STRONGEST_ACIDIC>
14.147214667424134

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.7614647089840565

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
83.50269999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
2.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one

>  <IUPAC_name>
5-hydroxy-1-(4-hydroxy-3-methoxycyclohexyl)decan-3-one

>  <mass>
300.43

>  <empirical_formula>
C17H32O4

>  <atomic_composition_%w>
C (67.96%) - H (10.74%) - O (21.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
56.24

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.73

>  <topological_PSA>
66.76

>  <molecular_polarizability>
33.32

>  <molecular_polarizability_avg>
35.54

>  <rotatable_bonds>
10

>  <SMILES_format>
CCCCCC(O)CC(=O)CCC1CCC(O)C(C1)OC

>  <logD>
0.00	2.73
1.00	2.73
2.00	2.73
3.00	2.73
4.00	2.73
5.00	2.73
6.00	2.73
7.00	2.73
8.00	2.73
9.00	2.73
10.00	2.73
11.00	2.73
12.00	2.72
13.00	2.70
14.00	2.48

>  <Balaba_index>
2.05

>  <Harary_index>
63.96

>  <hyper_Wiener_index>
4930

>  <Platt_index>
52

>  <Randic_index>
10.06

>  <Szeged_index>
1404

>  <Wiener_index>
1156

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
548.24

>  <Accessible_Surface_Area>
584.35

>  <ASA_positive>
449.81

>  <ASA_negative>
134.54

>  <ASA_hydrophobic>
497.74

>  <ASA_polar>
86.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.01
13.00	-0.07
14.00	-0.48

>  <isoelectric_point>
5.73

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.00
9.00	8.00
10.00	8.00
11.00	8.00
12.00	8.01
13.00	8.07
14.00	8.46

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	1.99
13.00	1.93
14.00	1.54

>  <refractivity>
83.50

>  <resonant_structures>
2

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
0

>  <chain_bonds>
15

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
53

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
0

>  <aromatic_rings>
0

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
0

>  <C_aromatic_rings>
0

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
101.31

>  <maximal_proj_radius>
7.45

>  <minimal_proj_area>
55.52

>  <minimal_proj_radius>
6.52

$$$$
8815
  Mrv0541 05091615062D          

 11 11  0  0  0  0            999 V2000
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000649

>  <SMILES>
COC1=CC=C(CC=C)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3.5-8H.1.4H2.2H3

>  <INCHI_KEY>
InChIKey=ZFMSMUAANRJZFM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.95332063389344

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
148.088815006

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O

>  <JCHEM_IUPAC>
1-methoxy-4-(prop-2-en-1-yl)benzene

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
2.9141452833333332

>  <ALOGPS_LOGS>
-3.30

>  <JCHEM_MASS>
148.2017

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.824706527194951

>  <JCHEM_POLAR_SURFACE_AREA>
9.23

>  <JCHEM_REFRACTIVITY>
46.808499999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
7.50e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tarragon

>  <IUPAC_name>
1-methoxy-4-(prop-2-en-1-yl)benzene

>  <mass>
148.20

>  <empirical_formula>
C10H12O

>  <atomic_composition_%w>
C (81.04%) - H (8.16%) - O (10.8%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
66.75

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
2.91

>  <topological_PSA>
9.23

>  <molecular_polarizability>
18.16

>  <molecular_polarizability_avg>
16.95

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC=C(CC=C)C=C1

>  <logD>
0.00	2.91
1.00	2.91
2.00	2.91
3.00	2.91
4.00	2.91
5.00	2.91
6.00	2.91
7.00	2.91
8.00	2.91
9.00	2.91
10.00	2.91
11.00	2.91
12.00	2.91
13.00	2.91
14.00	2.91

>  <Balaba_index>
1.94

>  <Harary_index>
25.41

>  <hyper_Wiener_index>
432

>  <Platt_index>
26

>  <Randic_index>
5.36

>  <Szeged_index>
260

>  <Wiener_index>
170

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
246.87

>  <Accessible_Surface_Area>
357.33

>  <ASA_positive>
266.34

>  <ASA_negative>
90.98

>  <ASA_hydrophobic>
338.83

>  <ASA_polar>
18.50

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
46.81

>  <resonant_structures>
1

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;0;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.72

>  <maximal_proj_radius>
5.34

>  <minimal_proj_area>
28.79

>  <minimal_proj_radius>
3.32

$$$$
460
  Mrv0541 05091615072D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000650

>  <SMILES>
COC1=CC=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5.8H.1H3

>  <INCHI_KEY>
InChIKey=LHGVFZTZFXWLCP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.686283084612356

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
124.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H8O2

>  <JCHEM_IUPAC>
2-methoxyphenol

>  <ALOGPS_LOGP>
1.32

>  <JCHEM_LOGP>
1.5120092286666669

>  <ALOGPS_LOGS>
-0.27

>  <JCHEM_MASS>
124.1372

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.977540753803286

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.8904950754181264

>  <JCHEM_POLAR_SURFACE_AREA>
29.46

>  <JCHEM_REFRACTIVITY>
34.5021

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.74e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
guaiacol

>  <IUPAC_name>
2-methoxyphenol

>  <mass>
124.14

>  <empirical_formula>
C7H8O2

>  <atomic_composition_%w>
C (67.73%) - H (6.5%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
39.43

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.51

>  <topological_PSA>
29.46

>  <molecular_polarizability>
13.45

>  <molecular_polarizability_avg>
12.69

>  <rotatable_bonds>
1

>  <SMILES_format>
COC1=C(O)C=CC=C1

>  <logD>
0.00	1.51
1.00	1.51
2.00	1.51
3.00	1.51
4.00	1.51
5.00	1.51
6.00	1.51
7.00	1.51
8.00	1.51
9.00	1.47
10.00	1.20
11.00	0.48
12.00	-0.29
13.00	-0.62
14.00	-0.67

>  <Balaba_index>
2.04

>  <Harary_index>
19.28

>  <hyper_Wiener_index>
167

>  <Platt_index>
22

>  <Randic_index>
4.34

>  <Szeged_index>
142

>  <Wiener_index>
86

>  <Wiener_polarity>
10

>  <vdwaals_surface_area>
194.96

>  <Accessible_Surface_Area>
307.89

>  <ASA_positive>
220.03

>  <ASA_negative>
87.86

>  <ASA_hydrophobic>
254.48

>  <ASA_polar>
53.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.10
10.00	-0.51
11.00	-0.91
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.54

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.01
9.00	4.10
10.00	4.51
11.00	4.91
12.00	4.99
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.49
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
34.50

>  <resonant_structures>
1

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
43.82

>  <maximal_proj_radius>
4.63

>  <minimal_proj_area>
26.06

>  <minimal_proj_radius>
3.67

$$$$
7732
  Mrv0541 05091615082D          

  9  9  0  0  0  0            999 V2000
    2.3645   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000651

>  <SMILES>
COC1=CC=C(N)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H.8H2.1H3

>  <INCHI_KEY>
InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.264533558616922

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
123.068413915

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H9NO

>  <JCHEM_IUPAC>
4-methoxyaniline

>  <ALOGPS_LOGP>
1.01

>  <JCHEM_LOGP>
0.9866485963333335

>  <ALOGPS_LOGS>
-0.73

>  <JCHEM_MASS>
123.1525

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
5.109528644858008

>  <JCHEM_POLAR_SURFACE_AREA>
35.25

>  <JCHEM_REFRACTIVITY>
37.221599999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.30e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
P-anisidine

>  <IUPAC_name>
4-methoxyaniline

>  <mass>
123.15

>  <empirical_formula>
C7H9NO

>  <atomic_composition_%w>
C (68.27%) - H (7.37%) - N (11.37%) - O (12.99%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
20.01

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
0.99

>  <topological_PSA>
35.25

>  <molecular_polarizability>
13.99

>  <molecular_polarizability_avg>
13.26

>  <rotatable_bonds>
1

>  <SMILES_format>
COC1=CC=C(N)C=C1

>  <logD>
0.00	-1.26
1.00	-1.25
2.00	-1.20
3.00	-0.89
4.00	-0.12
5.00	0.63
6.00	0.93
7.00	0.98
8.00	0.99
9.00	0.99
10.00	0.99
11.00	0.99
12.00	0.99
13.00	0.99
14.00	0.99

>  <Balaba_index>
1.94

>  <Harary_index>
19.07

>  <hyper_Wiener_index>
187

>  <Platt_index>
22

>  <Randic_index>
4.33

>  <Szeged_index>
150

>  <Wiener_index>
90

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
198.94

>  <Accessible_Surface_Area>
313.58

>  <ASA_positive>
217.46

>  <ASA_negative>
96.11

>  <ASA_hydrophobic>
281.58

>  <ASA_polar>
32.00

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.99
4.00	0.93
5.00	0.56
6.00	0.11
7.00	0.01
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
3

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.01
4.00	2.07
5.00	2.44
6.00	2.89
7.00	2.99
8.00	3.00
9.00	3.00
10.00	3.00
11.00	3.00
12.00	3.00
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	2.99
4.00	2.93
5.00	2.56
6.00	2.11
7.00	2.01
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <refractivity>
37.22

>  <resonant_structures>
1

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
18

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
46.60

>  <maximal_proj_radius>
5.12

>  <minimal_proj_area>
22.98

>  <minimal_proj_radius>
3.40

$$$$
3806
  Mrv0541 05091615082D          

 13 14  0  0  0  0            999 V2000
    3.8069   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000652

>  <SMILES>
OC1=CC=CC2=C1C(=O)C=CC2=O

>  <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5.12H

>  <INCHI_KEY>
InChIKey=KQPYUDDGWXQXHS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.313054725621974

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
174.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H6O3

>  <JCHEM_IUPAC>
5-hydroxy-1.4-dihydronaphthalene-1.4-dione

>  <ALOGPS_LOGP>
1.93

>  <JCHEM_LOGP>
1.8407526289999996

>  <ALOGPS_LOGS>
-1.92

>  <JCHEM_MASS>
174.1528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.653904948126666

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.490762757878805

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.438911941293624

>  <JCHEM_POLAR_SURFACE_AREA>
54.37

>  <JCHEM_REFRACTIVITY>
48.16409999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
2.09e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
juglone

>  <IUPAC_name>
5-hydroxy-1.4-dihydronaphthalene-1.4-dione

>  <mass>
174.15

>  <empirical_formula>
C10H6O3

>  <atomic_composition_%w>
C (68.97%) - H (3.47%) - O (27.56%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
59.39

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.84

>  <topological_PSA>
54.37

>  <molecular_polarizability>
17.45

>  <molecular_polarizability_avg>
16.31

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=CC2=C1C(=O)C=CC2=O

>  <logD>
0.00	1.84
1.00	1.84
2.00	1.84
3.00	1.84
4.00	1.84
5.00	1.84
6.00	1.84
7.00	1.84
8.00	1.83
9.00	1.72
10.00	1.23
11.00	0.42
12.00	-0.18
13.00	-0.65
14.00	-1.14

>  <Balaba_index>
1.82

>  <Harary_index>
36.40

>  <hyper_Wiener_index>
465

>  <Platt_index>
40

>  <Randic_index>
6.20

>  <Szeged_index>
438

>  <Wiener_index>
216

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
205.87

>  <Accessible_Surface_Area>
282.42

>  <ASA_positive>
168.92

>  <ASA_negative>
113.50

>  <ASA_hydrophobic>
180.20

>  <ASA_polar>
102.22

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.24
10.00	-0.77
11.00	-0.99
12.00	-1.18
13.00	-1.69
14.00	-1.96

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.24
10.00	6.76
11.00	6.97
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
48.16

>  <resonant_structures>
12

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
19

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;2;2;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.75

>  <maximal_proj_radius>
4.72

>  <minimal_proj_area>
24.68

>  <minimal_proj_radius>
4.15

$$$$
Structure #1
  Mrv0541 05091615092D          

 12 13  0  0  0  0            999 V2000
   -2.2118    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0684   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -2.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000653

>  <SMILES>
O=C1C=CC(=O)C2=CC=CC=C12

>  <INCHI_IDENTIFIER>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

>  <INCHI_KEY>
InChIKey=FRASJONUBLZVQX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.434467340972967

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
158.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H6O2

>  <JCHEM_IUPAC>
1.4-dihydronaphthalene-1.4-dione

>  <ALOGPS_LOGP>
1.61

>  <JCHEM_LOGP>
1.4943179506666664

>  <ALOGPS_LOGS>
-2.28

>  <JCHEM_MASS>
158.1534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
12.372472321127436

>  <JCHEM_PKA_STRONGEST_BASIC>
-7.110814645148848

>  <JCHEM_POLAR_SURFACE_AREA>
34.14

>  <JCHEM_REFRACTIVITY>
46.1832

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
8.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
naphthoquinone

>  <IUPAC_name>
1.4-dihydronaphthalene-1.4-dione

>  <mass>
158.15

>  <empirical_formula>
C10H6O2

>  <atomic_composition_%w>
C (75.94%) - H (3.82%) - O (20.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
56.93

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
1.49

>  <topological_PSA>
34.14

>  <molecular_polarizability>
16.83

>  <molecular_polarizability_avg>
15.43

>  <rotatable_bonds>
0

>  <SMILES_format>
O=C1C=CC(=O)C2=C1C=CC=C2

>  <logD>
0.00	1.49
1.00	1.49
2.00	1.49
3.00	1.49
4.00	1.49
5.00	1.49
6.00	1.49
7.00	1.49
8.00	1.49
9.00	1.49
10.00	1.49
11.00	1.48
12.00	1.39
13.00	1.09
14.00	0.93

>  <Balaba_index>
1.90

>  <Harary_index>
32.00

>  <hyper_Wiener_index>
370

>  <Platt_index>
36

>  <Randic_index>
5.79

>  <Szeged_index>
366

>  <Wiener_index>
176

>  <Wiener_polarity>
18

>  <vdwaals_surface_area>
195.39

>  <Accessible_Surface_Area>
278.01

>  <ASA_positive>
151.19

>  <ASA_negative>
126.82

>  <ASA_hydrophobic>
210.24

>  <ASA_polar>
67.77

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.04
12.00	-0.30
13.00	-0.81
14.00	-0.98

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
46.18

>  <resonant_structures>
6

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
2

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
18

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
10

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.85

>  <maximal_proj_radius>
4.73

>  <minimal_proj_area>
24.77

>  <minimal_proj_radius>
4.26

$$$$
289
  Mrv0541 05091615102D          

  8  8  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000654

>  <SMILES>
OC1=CC=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4.7-8H

>  <INCHI_KEY>
InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
10.692328411268324

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
110.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O2

>  <JCHEM_IUPAC>
benzene-1.2-diol

>  <ALOGPS_LOGP>
0.74

>  <JCHEM_LOGP>
1.3661151726666665

>  <ALOGPS_LOGS>
-0.17

>  <JCHEM_MASS>
110.1106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.794732100904419

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.342309260967141

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.287220763519362

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
30.0198

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
7.50e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.2-dihydroxybenzene

>  <IUPAC_name>
benzene-1.2-diol

>  <mass>
110.11

>  <empirical_formula>
C6H6O2

>  <atomic_composition_%w>
C (65.45%) - H (5.49%) - O (29.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
30.84

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.37

>  <topological_PSA>
40.46

>  <molecular_polarizability>
11.54

>  <molecular_polarizability_avg>
10.69

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=C(O)C=CC=C1

>  <logD>
0.00	1.37
1.00	1.37
2.00	1.37
3.00	1.37
4.00	1.37
5.00	1.37
6.00	1.37
7.00	1.36
8.00	1.35
9.00	1.20
10.00	0.63
11.00	-0.20
12.00	-0.76
13.00	-1.22
14.00	-2.01

>  <Balaba_index>
2.28

>  <Harary_index>
16.17

>  <hyper_Wiener_index>
106

>  <Platt_index>
20

>  <Randic_index>
3.80

>  <Szeged_index>
106

>  <Wiener_index>
60

>  <Wiener_polarity>
8

>  <vdwaals_surface_area>
158.06

>  <Accessible_Surface_Area>
256.65

>  <ASA_positive>
155.11

>  <ASA_negative>
101.54

>  <ASA_hydrophobic>
175.01

>  <ASA_polar>
81.63

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-0.82
11.00	-1.01
12.00	-1.24
13.00	-1.76
14.00	-1.97

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.82
11.00	4.99
12.00	5.14
13.00	5.62
14.00	5.94

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.18
11.00	1.01
12.00	0.86
13.00	0.38
14.00	0.06

>  <refractivity>
30.02

>  <resonant_structures>
1

>  <number_of_bonds>
14

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
6

>  <chain_bonds>
2

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
14

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
38.30

>  <maximal_proj_radius>
3.94

>  <minimal_proj_area>
21.69

>  <minimal_proj_radius>
3.62

$$$$
1057
  Mrv0541 05091615112D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000655

>  <SMILES>
OC1=CC=CC(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3.7-9H

>  <INCHI_KEY>
InChIKey=WQGWDDDVZFFDIG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
11.574904966417614

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
126.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O3

>  <JCHEM_IUPAC>
benzene-1.2.3-triol

>  <ALOGPS_LOGP>
0.34

>  <JCHEM_LOGP>
1.0625498509999998

>  <ALOGPS_LOGS>
-0.39

>  <JCHEM_MASS>
126.11

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.295519087549843

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.937265402300763

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9945422818884255

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
32.000699999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
5.18e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pyrogallol

>  <IUPAC_name>
benzene-1.2.3-triol

>  <mass>
126.11

>  <empirical_formula>
C6H6O3

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
41.89

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
1.06

>  <topological_PSA>
60.69

>  <molecular_polarizability>
12.18

>  <molecular_polarizability_avg>
11.57

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=CC(O)=C1O

>  <logD>
0.00	1.06
1.00	1.06
2.00	1.06
3.00	1.06
4.00	1.06
5.00	1.06
6.00	1.06
7.00	1.06
8.00	1.02
9.00	0.73
10.00	-0.02
11.00	-0.92
12.00	-1.82
13.00	-2.69
14.00	-3.25

>  <Balaba_index>
2.15

>  <Harary_index>
19.67

>  <hyper_Wiener_index>
151

>  <Platt_index>
24

>  <Randic_index>
4.22

>  <Szeged_index>
140

>  <Wiener_index>
82

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
168.78

>  <Accessible_Surface_Area>
260.28

>  <ASA_positive>
158.68

>  <ASA_negative>
101.60

>  <ASA_hydrophobic>
141.87

>  <ASA_polar>
118.41

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.54
10.00	-0.93
11.00	-1.05
12.00	-1.42
13.00	-2.19
14.00	-2.82

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.10
9.00	6.54
10.00	6.97
11.00	7.33
12.00	7.84
13.00	8.00
14.00	8.17

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.90
9.00	2.46
10.00	2.03
11.00	1.67
12.00	1.16
13.00	1.00
14.00	0.83

>  <refractivity>
32.00

>  <resonant_structures>
1

>  <number_of_bonds>
15

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
15

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
40.69

>  <maximal_proj_radius>
3.96

>  <minimal_proj_area>
22.04

>  <minimal_proj_radius>
3.67

$$$$
476785
  Mrv0541 05091615122D          

 20 21  0  0  1  0            999 V2000
    3.5220   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0930   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 15  1  0  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000656

>  <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3.8-18H.4H2/t8-.9-.10+.11-.12-/m1/s1

>  <INCHI_KEY>
InChIKey=WXTPOHDTGNYFSB-RMPHRYRLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.79988449076676

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
288.084517488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H16O8

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-(3.5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.45

>  <JCHEM_LOGP>
-1.205518242333334

>  <ALOGPS_LOGS>
-0.91

>  <JCHEM_MASS>
288.2506

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.615106658701166

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.17084211673065

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234375863

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
64.14510000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.51e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-2-(3.5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-(3.5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
288.25

>  <empirical_formula>
C12H16O8

>  <atomic_composition_%w>
C (50%) - H (5.59%) - O (44.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
135.85

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-1.21

>  <topological_PSA>
139.84

>  <molecular_polarizability>
25.96

>  <molecular_polarizability_avg>
26.80

>  <rotatable_bonds>
3

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-1.21
1.00	-1.21
2.00	-1.21
3.00	-1.21
4.00	-1.21
5.00	-1.21
6.00	-1.21
7.00	-1.21
8.00	-1.23
9.00	-1.43
10.00	-2.16
11.00	-3.43
12.00	-4.87
13.00	-6.42
14.00	-8.33

>  <Balaba_index>
1.97

>  <Harary_index>
66.12

>  <hyper_Wiener_index>
2599

>  <Platt_index>
60

>  <Randic_index>
9.42

>  <Szeged_index>
1269

>  <Wiener_index>
807

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
375.67

>  <Accessible_Surface_Area>
406.40

>  <ASA_positive>
277.27

>  <ASA_negative>
129.13

>  <ASA_hydrophobic>
199.51

>  <ASA_polar>
206.89

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.45
10.00	-1.20
11.00	-1.88
12.00	-2.45
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
3.15

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.06
9.00	16.42
10.00	17.07
11.00	17.76
12.00	18.39
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.94
9.00	5.58
10.00	4.93
11.00	4.24
12.00	3.61
13.00	2.71
14.00	1.81

>  <refractivity>
64.15

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
36

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
79.00

>  <maximal_proj_radius>
6.15

>  <minimal_proj_area>
44.68

>  <minimal_proj_radius>
4.86

$$$$
996
  Mrv0541 05091615132D          

  7  7  0  0  0  0            999 V2000
    2.3645    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000657

>  <SMILES>
OC1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5.7H

>  <INCHI_KEY>
InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
9.812560861971917

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
94.041864814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O

>  <JCHEM_IUPAC>
phenol

>  <ALOGPS_LOGP>
1.39

>  <JCHEM_LOGP>
1.6696804943333332

>  <ALOGPS_LOGS>
-0.31

>  <JCHEM_MASS>
94.1112

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.016150276173818

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.476712177992348

>  <JCHEM_POLAR_SURFACE_AREA>
20.23

>  <JCHEM_REFRACTIVITY>
28.038899999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
4.66e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phenol

>  <IUPAC_name>
phenol

>  <mass>
94.11

>  <empirical_formula>
C6H6O

>  <atomic_composition_%w>
C (76.57%) - H (6.43%) - O (17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
21.11

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
1

>  <logP>
1.67

>  <topological_PSA>
20.23

>  <molecular_polarizability>
10.94

>  <molecular_polarizability_avg>
9.81

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=CC=C1

>  <logD>
0.00	1.67
1.00	1.67
2.00	1.67
3.00	1.67
4.00	1.67
5.00	1.67
6.00	1.67
7.00	1.67
8.00	1.67
9.00	1.63
10.00	1.38
11.00	0.67
12.00	-0.13
13.00	-0.50
14.00	-0.56

>  <Balaba_index>
1.82

>  <Harary_index>
12.92

>  <hyper_Wiener_index>
71

>  <Platt_index>
16

>  <Randic_index>
3.39

>  <Szeged_index>
78

>  <Wiener_index>
42

>  <Wiener_polarity>
5

>  <vdwaals_surface_area>
147.21

>  <Accessible_Surface_Area>
253.25

>  <ASA_positive>
137.65

>  <ASA_negative>
115.60

>  <ASA_hydrophobic>
208.91

>  <ASA_polar>
44.34

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.09
10.00	-0.49
11.00	-0.91
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.01
9.00	2.09
10.00	2.49
11.00	2.91
12.00	2.99
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.91
10.00	0.51
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
28.04

>  <resonant_structures>
1

>  <number_of_bonds>
13

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
1

>  <aromatic_bonds>
6

>  <chain_bonds>
1

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
13

>  <aliphatic_atoms>
1

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
36.45

>  <maximal_proj_radius>
3.96

>  <minimal_proj_area>
19.85

>  <minimal_proj_radius>
3.40

$$$$
359
  Mrv0541 05091615142D          

  9  9  0  0  0  0            999 V2000
    3.0789    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000658

>  <SMILES>
OC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3.7-9H

>  <INCHI_KEY>
InChIKey=QCDYQQDYXPDABM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
11.68518047696209

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
126.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O3

>  <JCHEM_IUPAC>
benzene-1.3.5-triol

>  <ALOGPS_LOGP>
0.25

>  <JCHEM_LOGP>
1.0625498509999998

>  <ALOGPS_LOGS>
-0.55

>  <JCHEM_MASS>
126.11

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.455560067223022

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.126324331505472

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.370308771902201

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
32.000699999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.58e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phloroglucinol

>  <IUPAC_name>
benzene-1.3.5-triol

>  <mass>
126.11

>  <empirical_formula>
C6H6O3

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
9.18

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
1.06

>  <topological_PSA>
60.69

>  <molecular_polarizability>
12.18

>  <molecular_polarizability_avg>
11.69

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC(O)=CC(O)=C1

>  <logD>
0.00	1.06
1.00	1.06
2.00	1.06
3.00	1.06
4.00	1.06
5.00	1.06
6.00	1.06
7.00	1.06
8.00	1.03
9.00	0.82
10.00	0.04
11.00	-1.35
12.00	-2.95
13.00	-4.38
14.00	-5.23

>  <Balaba_index>
2.08

>  <Harary_index>
19.50

>  <hyper_Wiener_index>
159

>  <Platt_index>
24

>  <Randic_index>
4.18

>  <Szeged_index>
144

>  <Wiener_index>
84

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
169.69

>  <Accessible_Surface_Area>
266.51

>  <ASA_positive>
161.54

>  <ASA_negative>
104.97

>  <ASA_hydrophobic>
135.69

>  <ASA_polar>
130.82

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.50
10.00	-1.34
11.00	-2.19
12.00	-2.82
13.00	-2.98
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.07
9.00	6.45
10.00	7.15
11.00	7.91
12.00	8.61
13.00	8.94
14.00	8.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.93
9.00	2.55
10.00	1.85
11.00	1.09
12.00	0.39
13.00	0.06
14.00	0.01

>  <refractivity>
32.00

>  <resonant_structures>
1

>  <number_of_bonds>
15

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
15

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
40.76

>  <maximal_proj_radius>
3.96

>  <minimal_proj_area>
24.71

>  <minimal_proj_radius>
3.96

$$$$
346
  Mrv0541 05091615152D          

 19 20  0  0  1  0            999 V2000
    3.5220   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000659

>  <SMILES>
OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4.8-17H.5H2

>  <INCHI_KEY>
InChIKey=BJRNKVDFDLYUGJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.949145326841972

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
272.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H16O7

>  <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.36

>  <JCHEM_LOGP>
-0.9019529206666663

>  <ALOGPS_LOGS>
-0.84

>  <JCHEM_MASS>
272.2512

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.201773728176159

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.820455894002922

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436865826

>  <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

>  <JCHEM_REFRACTIVITY>
62.16420000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.91e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ursin

>  <IUPAC_name>
2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3.4.5-triol

>  <mass>
272.25

>  <empirical_formula>
C12H16O7

>  <atomic_composition_%w>
C (52.94%) - H (5.92%) - O (41.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
141.48

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
-0.90

>  <topological_PSA>
119.61

>  <molecular_polarizability>
25.28

>  <molecular_polarizability_avg>
25.95

>  <rotatable_bonds>
3

>  <SMILES_format>
OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.90
1.00	-0.90
2.00	-0.90
3.00	-0.90
4.00	-0.90
5.00	-0.90
6.00	-0.90
7.00	-0.90
8.00	-0.91
9.00	-0.96
10.00	-1.30
11.00	-2.10
12.00	-3.04
13.00	-4.17
14.00	-5.93

>  <Balaba_index>
1.72

>  <Harary_index>
60.90

>  <hyper_Wiener_index>
2307

>  <Platt_index>
56

>  <Randic_index>
9.02

>  <Szeged_index>
1136

>  <Wiener_index>
716

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
364.56

>  <Accessible_Surface_Area>
402.76

>  <ASA_positive>
262.04

>  <ASA_negative>
140.71

>  <ASA_hydrophobic>
230.21

>  <ASA_polar>
172.54

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.61
11.00	-1.01
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
3.50

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.01
9.00	14.13
10.00	14.61
11.00	15.00
12.00	15.42
13.00	16.29
14.00	17.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.99
9.00	4.87
10.00	4.39
11.00	4.00
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
62.16

>  <resonant_structures>
1

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
35

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
76.71

>  <maximal_proj_radius>
6.50

>  <minimal_proj_area>
40.75

>  <minimal_proj_radius>
4.86

$$$$
785
  Mrv0541 05091615162D          

  8  8  0  0  0  0            999 V2000
    2.3645    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000660

>  <SMILES>
OC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4.7-8H

>  <INCHI_KEY>
InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
10.751706760439285

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
110.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O2

>  <JCHEM_IUPAC>
benzene-1.4-diol

>  <ALOGPS_LOGP>
0.71

>  <JCHEM_LOGP>
1.3661151726666665

>  <ALOGPS_LOGS>
-0.06

>  <JCHEM_MASS>
110.1106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.553013032476033

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.676283592749463

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.887165947200477

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
30.0198

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
9.55e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroquinone

>  <IUPAC_name>
benzene-1.4-diol

>  <mass>
110.11

>  <empirical_formula>
C6H6O2

>  <atomic_composition_%w>
C (65.45%) - H (5.49%) - O (29.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
13.15

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.37

>  <topological_PSA>
40.46

>  <molecular_polarizability>
11.54

>  <molecular_polarizability_avg>
10.75

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=C(O)C=C1

>  <logD>
0.00	1.37
1.00	1.37
2.00	1.37
3.00	1.37
4.00	1.37
5.00	1.37
6.00	1.37
7.00	1.37
8.00	1.36
9.00	1.28
10.00	0.87
11.00	-0.03
12.00	-1.21
13.00	-2.27
14.00	-2.95

>  <Balaba_index>
2.19

>  <Harary_index>
16.03

>  <hyper_Wiener_index>
115

>  <Platt_index>
20

>  <Randic_index>
3.79

>  <Szeged_index>
110

>  <Wiener_index>
62

>  <Wiener_polarity>
7

>  <vdwaals_surface_area>
158.58

>  <Accessible_Surface_Area>
260.01

>  <ASA_positive>
132.92

>  <ASA_negative>
127.08

>  <ASA_hydrophobic>
171.41

>  <ASA_polar>
88.60

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.73
11.00	-1.31
12.00	-1.84
13.00	-1.98
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.02
9.00	4.17
10.00	4.70
11.00	5.18
12.00	5.73
13.00	5.97
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.83
10.00	1.30
11.00	0.82
12.00	0.27
13.00	0.03
14.00	0.00

>  <refractivity>
30.02

>  <resonant_structures>
1

>  <number_of_bonds>
14

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
6

>  <chain_bonds>
2

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
14

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
38.53

>  <maximal_proj_radius>
4.28

>  <minimal_proj_area>
21.16

>  <minimal_proj_radius>
3.62

$$$$
91528
  Mrv0541 05091615172D          

 12 12  0  0  1  0            999 V2000
    2.8075    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000661

>  <SMILES>
OCC(O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3.8-12H.4H2

>  <INCHI_KEY>
InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.594794387356263

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
170.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O4

>  <JCHEM_IUPAC>
4-(1.2-dihydroxyethyl)benzene-1.2-diol

>  <ALOGPS_LOGP>
-0.72

>  <JCHEM_LOGP>
-0.031569536666667

>  <ALOGPS_LOGS>
-1.01

>  <JCHEM_MASS>
170.1626

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.628439948439574

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.20999409215474

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9774649407240963

>  <JCHEM_POLAR_SURFACE_AREA>
80.92

>  <JCHEM_REFRACTIVITY>
42.7982

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.67e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4-dihydroxyphenylglycol

>  <IUPAC_name>
4-(1.2-dihydroxyethyl)benzene-1.2-diol

>  <mass>
170.16

>  <empirical_formula>
C8H10O4

>  <atomic_composition_%w>
C (56.47%) - H (5.92%) - O (37.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
67.73

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
4

>  <logP>
-0.03

>  <topological_PSA>
80.92

>  <molecular_polarizability>
16.51

>  <molecular_polarizability_avg>
16.59

>  <rotatable_bonds>
2

>  <SMILES_format>
OCC(O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	-0.03
1.00	-0.03
2.00	-0.03
3.00	-0.03
4.00	-0.03
5.00	-0.03
6.00	-0.03
7.00	-0.03
8.00	-0.06
9.00	-0.24
10.00	-0.87
11.00	-1.69
12.00	-2.21
13.00	-2.76
14.00	-3.88

>  <Balaba_index>
2.39

>  <Harary_index>
30.04

>  <hyper_Wiener_index>
473

>  <Platt_index>
32

>  <Randic_index>
5.65

>  <Szeged_index>
300

>  <Wiener_index>
198

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
237.32

>  <Accessible_Surface_Area>
318.62

>  <ASA_positive>
214.12

>  <ASA_negative>
104.50

>  <ASA_hydrophobic>
169.17

>  <ASA_polar>
149.45

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.86
11.00	-1.02
12.00	-1.30
13.00	-1.92
14.00	-2.56

>  <isoelectric_point>
3.12

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.38
10.00	8.86
11.00	9.01
12.00	9.19
13.00	9.80
14.00	10.53

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.94
9.00	3.62
10.00	3.14
11.00	2.99
12.00	2.81
13.00	2.20
14.00	1.47

>  <refractivity>
42.80

>  <resonant_structures>
1

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
52.39

>  <maximal_proj_radius>
5.39

>  <minimal_proj_area>
29.24

>  <minimal_proj_radius>
3.62

$$$$
PE000662
  Mrv0541 05091615182D          

 22 25  0  0  0  0            999 V2000
   -4.0366    2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7077   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -1.9871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 17  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000662

>  <SMILES>
OC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6.17-22H

>  <INCHI_KEY>
InChIKey=UHYVKNUCMCSKMR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.776700957711718

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
296.079706882

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12N2O4

>  <JCHEM_IUPAC>
3-(5.6-dihydroxy-1H-indol-3-yl)-1H-indole-5.6-diol

>  <ALOGPS_LOGP>
2.51

>  <JCHEM_LOGP>
2.603733877333333

>  <ALOGPS_LOGS>
-2.95

>  <JCHEM_MASS>
296.2775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.988200095926999

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.386561995527606

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.332430179917822

>  <JCHEM_POLAR_SURFACE_AREA>
112.50000000000001

>  <JCHEM_REFRACTIVITY>
81.2908

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.33e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(5.6-dihydroxy-1H-indol-3-yl)-1H-indole-5.6-diol

>  <IUPAC_name>
3-(5.6-dihydroxy-1H-indol-3-yl)-1H-indole-5.6-diol

>  <mass>
296.28

>  <empirical_formula>
C16H12N2O4

>  <atomic_composition_%w>
C (64.86%) - H (4.08%) - N (9.46%) - O (21.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
139.63

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
6

>  <logP>
2.60

>  <topological_PSA>
112.50

>  <molecular_polarizability>
34.13

>  <molecular_polarizability_avg>
29.78

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C=C2C(NC=C2C2=CNC3=CC(O)=C(O)C=C23)=C1

>  <logD>
0.00	2.60
1.00	2.60
2.00	2.60
3.00	2.60
4.00	2.60
5.00	2.60
6.00	2.60
7.00	2.59
8.00	2.44
9.00	1.65
10.00	0.05
11.00	-1.32
12.00	-2.24
13.00	-3.73
14.00	-5.24

>  <Balaba_index>
1.48

>  <Harary_index>
80.12

>  <hyper_Wiener_index>
3294

>  <Platt_index>
76

>  <Randic_index>
10.54

>  <Szeged_index>
1639

>  <Wiener_index>
995

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
366.03

>  <Accessible_Surface_Area>
427.53

>  <ASA_positive>
252.26

>  <ASA_negative>
175.27

>  <ASA_hydrophobic>
235.70

>  <ASA_polar>
191.82

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.38
9.00	-1.32
10.00	-1.95
11.00	-2.42
12.00	-3.37
13.00	-3.90
14.00	-3.99

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.04
8.00	8.34
9.00	9.35
10.00	9.93
11.00	10.18
12.00	11.02
13.00	11.82
14.00	11.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.96
8.00	5.66
9.00	4.65
10.00	4.07
11.00	3.82
12.00	2.98
13.00	2.18
14.00	2.02

>  <refractivity>
81.29

>  <resonant_structures>
140

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
20

>  <chain_bonds>
5

>  <number_of_ring_bonds>
20

>  <number_of_atoms>
34

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
18

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
2

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
4

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;2;2;1;1;1;1;1;1;1;2;2;1;1;0;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.55

>  <maximal_proj_radius>
6.40

>  <minimal_proj_area>
45.95

>  <minimal_proj_radius>
4.80

$$$$
5054
  Mrv0541 05091615182D          

  8  8  0  0  0  0            999 V2000
    3.0789    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000663

>  <SMILES>
OC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4.7-8H

>  <INCHI_KEY>
InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
10.747860692786077

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
110.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C6H6O2

>  <JCHEM_IUPAC>
benzene-1.3-diol

>  <ALOGPS_LOGP>
0.70

>  <JCHEM_LOGP>
1.3661151726666665

>  <ALOGPS_LOGS>
-0.13

>  <JCHEM_MASS>
110.1106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.725686553960157

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.26428499493661

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.663505847935281

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
30.0198

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
8.23e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
resorcinol

>  <IUPAC_name>
benzene-1.3-diol

>  <mass>
110.11

>  <empirical_formula>
C6H6O2

>  <atomic_composition_%w>
C (65.45%) - H (5.49%) - O (29.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
14.68

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.37

>  <topological_PSA>
40.46

>  <molecular_polarizability>
11.54

>  <molecular_polarizability_avg>
10.75

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC(O)=CC=C1

>  <logD>
0.00	1.37
1.00	1.37
2.00	1.37
3.00	1.37
4.00	1.37
5.00	1.37
6.00	1.37
7.00	1.36
8.00	1.34
9.00	1.18
10.00	0.51
11.00	-0.71
12.00	-2.00
13.00	-2.79
14.00	-3.03

>  <Balaba_index>
2.23

>  <Harary_index>
16.08

>  <hyper_Wiener_index>
110

>  <Platt_index>
20

>  <Randic_index>
3.79

>  <Szeged_index>
108

>  <Wiener_index>
61

>  <Wiener_polarity>
7

>  <vdwaals_surface_area>
158.57

>  <Accessible_Surface_Area>
259.91

>  <ASA_positive>
156.63

>  <ASA_negative>
103.28

>  <ASA_hydrophobic>
171.79

>  <ASA_polar>
88.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.39
10.00	-1.12
11.00	-1.77
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.01
8.00	4.05
9.00	4.36
10.00	5.00
11.00	5.64
12.00	5.95
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.64
10.00	1.00
11.00	0.36
12.00	0.05
13.00	0.01
14.00	0.00

>  <refractivity>
30.02

>  <resonant_structures>
1

>  <number_of_bonds>
14

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
6

>  <chain_bonds>
2

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
14

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
38.58

>  <maximal_proj_radius>
3.96

>  <minimal_proj_area>
22.01

>  <minimal_proj_radius>
3.61

$$$$
PE000664
  Mrv0541 05091615192D          

 18 20  0  0  0  0            999 V2000
   -3.4473    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000664

>  <SMILES>
OC1=CC2=C(COCC2)C(=C1O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5.8.16-17H.6-7.9H2

>  <INCHI_KEY>
InChIKey=VRLJYLQPMSKUMO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.757234042471897

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
242.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O3

>  <JCHEM_IUPAC>
8-phenyl-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
2.9290057773333333

>  <ALOGPS_LOGS>
-3.52

>  <JCHEM_MASS>
242.2699

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.543275638022497

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.21463494260182

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.156740555399258

>  <JCHEM_POLAR_SURFACE_AREA>
49.69

>  <JCHEM_REFRACTIVITY>
70.03270000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.29e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-phenyl-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <IUPAC_name>
8-phenyl-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <mass>
242.27

>  <empirical_formula>
C15H14O3

>  <atomic_composition_%w>
C (74.36%) - H (5.82%) - O (19.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.35

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
2.93

>  <topological_PSA>
49.69

>  <molecular_polarizability>
27.90

>  <molecular_polarizability_avg>
25.76

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC2=C(COCC2)C(=C1O)C1=CC=CC=C1

>  <logD>
0.00	2.93
1.00	2.93
2.00	2.93
3.00	2.93
4.00	2.93
5.00	2.93
6.00	2.93
7.00	2.93
8.00	2.90
9.00	2.72
10.00	2.09
11.00	1.27
12.00	0.73
13.00	0.18
14.00	-0.65

>  <Balaba_index>
1.77

>  <Harary_index>
59.40

>  <hyper_Wiener_index>
1469

>  <Platt_index>
56

>  <Randic_index>
8.77

>  <Szeged_index>
1056

>  <Wiener_index>
545

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
345.89

>  <Accessible_Surface_Area>
403.82

>  <ASA_positive>
289.13

>  <ASA_negative>
114.68

>  <ASA_hydrophobic>
323.42

>  <ASA_polar>
80.40

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.38
10.00	-0.86
11.00	-1.04
12.00	-1.36
13.00	-1.85
14.00	-1.98

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.06
9.00	6.38
10.00	6.86
11.00	7.01
12.00	7.22
13.00	7.74
14.00	7.97

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.62
10.00	1.14
11.00	0.99
12.00	0.78
13.00	0.26
14.00	0.03

>  <refractivity>
70.03

>  <resonant_structures>
1

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
70.55

>  <maximal_proj_radius>
5.84

>  <minimal_proj_area>
40.92

>  <minimal_proj_radius>
4.82

$$$$
PE000665
  Mrv0541 05091615202D          

 21 23  0  0  0  0            999 V2000
   -3.4473    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4473   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000665

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(O)=CC2=C1COCC2

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O5/c1-20-14-7-10(2-3-12(14)17)15-11-8-21-5-4-9(11)6-13(18)16(15)19/h2-3.6-7.17-19H.4-5.8H2.1H3

>  <INCHI_KEY>
InChIKey=NTXDKLARYKJXCA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.679172446961054

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
288.099773622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O5

>  <JCHEM_IUPAC>
8-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <ALOGPS_LOGP>
2.10

>  <JCHEM_LOGP>
2.46776919

>  <ALOGPS_LOGS>
-3.57

>  <JCHEM_MASS>
288.2952

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.839910048420313

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.086669522576742

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.083894962655786

>  <JCHEM_POLAR_SURFACE_AREA>
79.15

>  <JCHEM_REFRACTIVITY>
78.47680000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.81e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <IUPAC_name>
8-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-1H-2-benzopyran-6.7-diol

>  <mass>
288.30

>  <empirical_formula>
C16H16O5

>  <atomic_composition_%w>
C (66.66%) - H (5.59%) - O (27.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
112.77

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.47

>  <topological_PSA>
79.15

>  <molecular_polarizability>
31.01

>  <molecular_polarizability_avg>
29.68

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(=CC=C1O)C1=C(O)C(O)=CC2=C1COCC2

>  <logD>
0.00	2.47
1.00	2.47
2.00	2.47
3.00	2.47
4.00	2.47
5.00	2.47
6.00	2.47
7.00	2.46
8.00	2.43
9.00	2.18
10.00	1.17
11.00	-0.44
12.00	-1.63
13.00	-2.38
14.00	-3.23

>  <Balaba_index>
1.53

>  <Harary_index>
74.13

>  <hyper_Wiener_index>
2582

>  <Platt_index>
66

>  <Randic_index>
10.11

>  <Szeged_index>
1564

>  <Wiener_index>
850

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
404.74

>  <Accessible_Surface_Area>
466.07

>  <ASA_positive>
352.26

>  <ASA_negative>
113.81

>  <ASA_hydrophobic>
335.00

>  <ASA_polar>
131.07

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.56
10.00	-1.45
11.00	-1.96
12.00	-2.31
13.00	-2.82
14.00	-2.98

>  <isoelectric_point>
2.50

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.01
8.00	10.08
9.00	10.55
10.00	11.52
11.00	11.96
12.00	12.20
13.00	12.72
14.00	12.96

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.92
9.00	2.45
10.00	1.48
11.00	1.04
12.00	0.80
13.00	0.28
14.00	0.04

>  <refractivity>
78.48

>  <resonant_structures>
1

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
37

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.23

>  <maximal_proj_radius>
6.29

>  <minimal_proj_area>
46.19

>  <minimal_proj_radius>
4.84

$$$$
65126
  Mrv0541 05091615212D          

 25 27  0  0  1  0            999 V2000
    2.4206    0.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9600    0.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    2.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.2272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350   -0.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3975   -1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1404   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000666

>  <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(O)C(O)=C3[C@]1(CCCC2(C)C)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3.4)8-5-9-20(14.18(23)24)15(12)17(22)16(13)21/h10-11.14.21-22H.5-9H2.1-4H3.(H.23.24)/t14-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=QRYRORQUOLYVBU-VBKZILBWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.11895526118904

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
332.198759384

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H28O4

>  <JCHEM_IUPAC>
(4aR.10aS)-5.6-dihydroxy-1.1-dimethyl-7-(propan-2-yl)-1.2.3.4.4a.9.10.10a-octahydrophenanthrene-4a-carboxylic acid

>  <ALOGPS_LOGP>
4.16

>  <JCHEM_LOGP>
5.141634084666667

>  <ALOGPS_LOGS>
-3.63

>  <JCHEM_MASS>
332.4339

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.551732124188296

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.292945414120731

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.00916058522994

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
93.40579999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.79e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4aR.10aS)-5.6-dihydroxy-7-isopropyl-1.1-dimethyl-2.3.4.9.10.10a-hexahydrophenanthrene-4a-carboxylic acid

>  <IUPAC_name>
(4aR.10aS)-5.6-dihydroxy-1.1-dimethyl-7-(propan-2-yl)-1.2.3.4.4a.9.10.10a-octahydrophenanthrene-4a-carboxylic acid

>  <mass>
332.43

>  <empirical_formula>
C20H28O4

>  <atomic_composition_%w>
C (72.26%) - H (8.49%) - O (19.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
101.26

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
5.14

>  <topological_PSA>
77.76

>  <molecular_polarizability>
36.22

>  <molecular_polarizability_avg>
37.11

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]12CCC3=C(C(O)=C(O)C(=C3)C(C)C)[C@]1(CCCC2(C)C)C(O)=O

>  <logD>
0.00	5.14
1.00	5.14
2.00	5.14
3.00	5.12
4.00	4.96
5.00	4.36
6.00	3.43
7.00	2.49
8.00	1.82
9.00	1.53
10.00	1.04
11.00	0.22
12.00	-0.41
13.00	-0.75
14.00	-1.39

>  <Balaba_index>
1.86

>  <Harary_index>
95.13

>  <hyper_Wiener_index>
3303

>  <Platt_index>
90

>  <Randic_index>
11.49

>  <Szeged_index>
2149

>  <Wiener_index>
1106

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
535.04

>  <Accessible_Surface_Area>
460.85

>  <ASA_positive>
345.19

>  <ASA_negative>
115.67

>  <ASA_hydrophobic>
392.13

>  <ASA_polar>
68.72

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.05
4.00	-0.34
5.00	-0.84
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.22
10.00	-1.74
11.00	-1.97
12.00	-2.06
13.00	-2.40
14.00	-2.87

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.05
4.00	8.34
5.00	8.84
6.00	8.98
7.00	9.00
8.00	9.03
9.00	9.22
10.00	9.74
11.00	9.97
12.00	10.05
13.00	10.36
14.00	10.85

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.95
4.00	2.66
5.00	2.16
6.00	2.02
7.00	2.00
8.00	1.97
9.00	1.78
10.00	1.26
11.00	1.03
12.00	0.95
13.00	0.64
14.00	0.15

>  <refractivity>
93.41

>  <resonant_structures>
3

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
2

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;2;2;1;1;1;1;1;2;1;0;0;2;0;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
88.90

>  <maximal_proj_radius>
7.01

>  <minimal_proj_area>
48.42

>  <minimal_proj_radius>
4.51

$$$$
455261
  Mrv0541 05091615222D          

 26 29  0  0  1  0            999 V2000
    5.5145    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -1.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781   -0.7181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7432   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    0.5194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2648   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    0.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1846   -0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5636    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787   -0.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3431    1.1267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  6  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  1  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 14 16  1  0  0  0  0
 16 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000667

>  <SMILES>
[H][C@]12OC(=O)[C@@]3(CCCC(C)(C)C13)C1=C(O)C(O)=C(C=C1[C@@H]2O)C(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3.4)17(20)16(14(11)22)25-18(20)24/h8-9.14.16-17.21-23H.5-7H2.1-4H3/t14-.16+.17?.20-/m0/s1

>  <INCHI_KEY>
InChIKey=LCAZOMIGFDQMNC-FSTFFMDFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.73469264536752

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
346.178023942

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H26O5

>  <JCHEM_IUPAC>
(1R.8S.9S)-3.4.8-trihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1.10}.0^{2.7}]hexadeca-2(7).3.5-trien-15-one

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
3.5783442653333317

>  <ALOGPS_LOGS>
-2.69

>  <JCHEM_MASS>
346.4174

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.767086792962694

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.179287230737058

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5082143272493838

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
92.71359999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.10e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.8S.9S)-3.4.8-trihydroxy-5-isopropyl-11.11-dimethyl-16-oxatetracyclo[7.5.2.0^{1.10}.0^{2.7}]hexadeca-2(7).3.5-trien-15-one

>  <IUPAC_name>
(1R.8S.9S)-3.4.8-trihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹.¹?.0².?]hexadeca-2.4.6-trien-15-one

>  <mass>
346.42

>  <empirical_formula>
C20H26O5

>  <atomic_composition_%w>
C (69.34%) - H (7.56%) - O (23.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
129.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.58

>  <topological_PSA>
86.99

>  <molecular_polarizability>
36.45

>  <molecular_polarizability_avg>
36.77

>  <rotatable_bonds>
1

>  <SMILES_format>
[H][C@]12OC(=O)[C@@]3(CCCC(C)(C)C13)C1=C(C=C(C(C)C)C(O)=C1O)[C@@H]2O

>  <logD>
0.00	3.58
1.00	3.58
2.00	3.58
3.00	3.58
4.00	3.58
5.00	3.58
6.00	3.58
7.00	3.58
8.00	3.55
9.00	3.36
10.00	2.71
11.00	1.90
12.00	1.43
13.00	0.94
14.00	-0.25

>  <Balaba_index>
1.62

>  <Harary_index>
104.04

>  <hyper_Wiener_index>
3491

>  <Platt_index>
100

>  <Randic_index>
11.98

>  <Szeged_index>
2347

>  <Wiener_index>
1186

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
522.32

>  <Accessible_Surface_Area>
447.24

>  <ASA_positive>
324.71

>  <ASA_negative>
122.53

>  <ASA_hydrophobic>
358.10

>  <ASA_polar>
89.14

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.40
10.00	-0.87
11.00	-1.01
12.00	-1.19
13.00	-1.85
14.00	-2.65

>  <isoelectric_point>
2.84

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.40
10.00	8.87
11.00	9.00
12.00	9.15
13.00	9.78
14.00	10.62

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.60
10.00	2.13
11.00	2.00
12.00	1.85
13.00	1.22
14.00	0.38

>  <refractivity>
92.71

>  <resonant_structures>
3

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
19

>  <number_of_atoms>
51

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
2

>  <fused_aliphatic_rings>
3

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;3;3;1;2;1;1;2;1;1;1;2;0;0;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
83.77

>  <maximal_proj_radius>
6.54

>  <minimal_proj_area>
57.58

>  <minimal_proj_radius>
4.77

$$$$
2579
  Mrv0541 05091615232D          

 24 27  0  0  1  0            999 V2000
    4.9484    0.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -1.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -0.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -1.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5685   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000668

>  <SMILES>
CC(C)C1=C(O)C(O)=C2C(=C1)C1CC3C(C)(C)CCCC23C(=O)O1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3.4)6-5-7-20(14.18(23)24-13)15(12)17(22)16(11)21/h8.10.13-14.21-22H.5-7.9H2.1-4H3

>  <INCHI_KEY>
InChIKey=XUSYGBPHQBWGAD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.935156079177645

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
330.18310932

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H26O4

>  <JCHEM_IUPAC>
3.4-dihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0^{1.10}.0^{2.7}]hexadeca-2(7).3.5-trien-15-one

>  <ALOGPS_LOGP>
4.35

>  <JCHEM_LOGP>
4.575294142333332

>  <ALOGPS_LOGS>
-3.92

>  <JCHEM_MASS>
330.418

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.853185894259418

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.18507529801697

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.051906167096008

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
91.42909999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.95e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4-dihydroxy-5-isopropyl-11.11-dimethyl-16-oxatetracyclo[6.6.2.0^{1.10}.0^{2.7}]hexadeca-2(7).3.5-trien-15-one

>  <IUPAC_name>
3.4-dihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹.¹?.0².?]hexadeca-2.4.6-trien-15-one

>  <mass>
330.42

>  <empirical_formula>
C20H26O4

>  <atomic_composition_%w>
C (72.7%) - H (7.93%) - O (19.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.92

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
4.58

>  <topological_PSA>
66.76

>  <molecular_polarizability>
35.81

>  <molecular_polarizability_avg>
36.00

>  <rotatable_bonds>
1

>  <SMILES_format>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1CC2OC3=O

>  <logD>
0.00	4.58
1.00	4.58
2.00	4.58
3.00	4.58
4.00	4.58
5.00	4.58
6.00	4.58
7.00	4.57
8.00	4.55
9.00	4.36
10.00	3.72
11.00	2.91
12.00	2.44
13.00	2.04
14.00	1.27

>  <Balaba_index>
1.64

>  <Harary_index>
97.17

>  <hyper_Wiener_index>
3196

>  <Platt_index>
90

>  <Randic_index>
11.20

>  <Szeged_index>
2419

>  <Wiener_index>
1084

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
516.36

>  <Accessible_Surface_Area>
451.84

>  <ASA_positive>
327.87

>  <ASA_negative>
123.96

>  <ASA_hydrophobic>
379.72

>  <ASA_polar>
72.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.40
10.00	-0.87
11.00	-1.00
12.00	-1.14
13.00	-1.63
14.00	-1.94

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.06
9.00	6.40
10.00	6.87
11.00	7.00
12.00	7.12
13.00	7.58
14.00	7.93

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.60
10.00	1.13
11.00	1.00
12.00	0.88
13.00	0.42
14.00	0.07

>  <refractivity>
91.43

>  <resonant_structures>
3

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
19

>  <number_of_atoms>
50

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
2

>  <fused_aliphatic_rings>
3

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;3;3;1;2;1;1;2;2;1;2;1;0;0;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
81.16

>  <maximal_proj_radius>
6.60

>  <minimal_proj_area>
55.45

>  <minimal_proj_radius>
4.73

$$$$
PE000669
  Mrv0541 05091615242D          

 25 28  0  0  0  0            999 V2000
   -0.3534    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846    0.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000669

>  <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3.4)17(20)16(14(11)22)25-18(20)24/h8-9.14.16-17.21-23H.5-7H2.1-4H3

>  <INCHI_KEY>
InChIKey=LCAZOMIGFDQMNC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.7111679799055

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
346.178023942

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H26O5

>  <JCHEM_IUPAC>
3.4.8-trihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1.10}.0^{2.7}]hexadeca-2.4.6-trien-15-one

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
3.5783442653333317

>  <ALOGPS_LOGS>
-2.69

>  <JCHEM_MASS>
346.4174

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.767086792962694

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.179287230737058

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.5082143272493838

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
92.71359999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.10e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.8-trihydroxy-5-isopropyl-11.11-dimethyl-16-oxatetracyclo[7.5.2.0^{1.10}.0^{2.7}]hexadeca-2.4.6-trien-15-one

>  <IUPAC_name>
3.4.8-trihydroxy-11.11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹.¹?.0².?]hexadeca-2(7).3.5-trien-15-one

>  <mass>
346.42

>  <empirical_formula>
C20H26O5

>  <atomic_composition_%w>
C (69.34%) - H (7.56%) - O (23.09%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
134.63

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.58

>  <topological_PSA>
86.99

>  <molecular_polarizability>
36.45

>  <molecular_polarizability_avg>
36.70

>  <rotatable_bonds>
1

>  <SMILES_format>
CC(C)C1=C(O)C(O)=C2C(=C1)C(O)C1OC(=O)C22CCCC(C)(C)C12

>  <logD>
0.00	3.58
1.00	3.58
2.00	3.58
3.00	3.58
4.00	3.58
5.00	3.58
6.00	3.58
7.00	3.58
8.00	3.55
9.00	3.36
10.00	2.71
11.00	1.90
12.00	1.43
13.00	0.94
14.00	-0.25

>  <Balaba_index>
1.62

>  <Harary_index>
104.04

>  <hyper_Wiener_index>
3491

>  <Platt_index>
94

>  <Randic_index>
11.63

>  <Szeged_index>
2347

>  <Wiener_index>
1186

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
522.81

>  <Accessible_Surface_Area>
442.46

>  <ASA_positive>
321.27

>  <ASA_negative>
121.19

>  <ASA_hydrophobic>
353.28

>  <ASA_polar>
89.18

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.40
10.00	-0.87
11.00	-1.01
12.00	-1.19
13.00	-1.85
14.00	-2.65

>  <isoelectric_point>
2.84

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.40
10.00	8.87
11.00	9.00
12.00	9.15
13.00	9.78
14.00	10.62

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.60
10.00	2.13
11.00	2.00
12.00	1.85
13.00	1.22
14.00	0.38

>  <refractivity>
92.71

>  <resonant_structures>
3

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
19

>  <number_of_atoms>
51

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
2

>  <fused_aliphatic_rings>
3

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
4

>  <atoms_in_rings>
1;2;2;1;1;1;3;3;2;1;1;1;1;1;1;0;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
82.33

>  <maximal_proj_radius>
6.48

>  <minimal_proj_area>
58.25

>  <minimal_proj_radius>
4.75

$$$$
PE000670
  Mrv0541 05091615252D          

 25 27  0  0  0  0            999 V2000
   -2.0519    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330    1.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087   -1.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000670

>  <SMILES>
CC(C)C1=CC(C=O)=C2C(OC(=O)C22CCCC(C)(C)C2C=O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3.4)14(20)10-22/h8-11.14.23H.5-7H2.1-4H3

>  <INCHI_KEY>
InChIKey=JBWRHBJFAVSAMJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.71120474939759

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
344.162373878

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H24O5

>  <JCHEM_IUPAC>
7-hydroxy-3&#x27;.3&#x27;-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3.1&#x27;-cyclohexane]-2&#x27;.4-dicarbaldehyde

>  <ALOGPS_LOGP>
3.76

>  <JCHEM_LOGP>
4.365722117666666

>  <ALOGPS_LOGS>
-4.32

>  <JCHEM_MASS>
344.4016

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.223501409945946

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.500204506862795

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.571579231100668

>  <JCHEM_POLAR_SURFACE_AREA>
80.67

>  <JCHEM_REFRACTIVITY>
94.02449999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.64e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-6-isopropyl-3&#x27;.3&#x27;-dimethyl-2-oxospiro[1-benzofuran-3.1&#x27;-cyclohexane]-2&#x27;.4-dicarbaldehyde

>  <IUPAC_name>
7-hydroxy-3'.3'-dimethyl-2-oxo-6-(propan-2-yl)-2H-spiro[1-benzofuran-3.1'-cyclohexane]-2'.4-dicarbaldehyde

>  <mass>
344.40

>  <empirical_formula>
C20H24O5

>  <atomic_composition_%w>
C (69.75%) - H (7.02%) - O (23.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.60

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
4.37

>  <topological_PSA>
80.67

>  <molecular_polarizability>
36.07

>  <molecular_polarizability_avg>
36.71

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C)C1=C(O)C2=C(C(C=O)=C1)C1(CCCC(C)(C)C1C=O)C(=O)O2

>  <logD>
0.00	4.37
1.00	4.37
2.00	4.37
3.00	4.37
4.00	4.37
5.00	4.37
6.00	4.36
7.00	4.35
8.00	4.25
9.00	3.76
10.00	2.95
11.00	2.40
12.00	2.25
13.00	2.06
14.00	1.44

>  <Balaba_index>
1.81

>  <Harary_index>
100.69

>  <hyper_Wiener_index>
3759

>  <Platt_index>
86

>  <Randic_index>
11.70

>  <Szeged_index>
2019

>  <Wiener_index>
1236

>  <Wiener_polarity>
53

>  <vdwaals_surface_area>
526.83

>  <Accessible_Surface_Area>
476.26

>  <ASA_positive>
324.00

>  <ASA_negative>
152.26

>  <ASA_hydrophobic>
385.01

>  <ASA_polar>
91.25

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.24
9.00	-0.76
10.00	-0.97
11.00	-1.00
12.00	-1.06
13.00	-1.37
14.00	-1.86

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.03
8.00	8.24
9.00	8.76
10.00	8.97
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.97
8.00	0.76
9.00	0.24
10.00	0.03
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
94.02

>  <resonant_structures>
26

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
49

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;2;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
87.93

>  <maximal_proj_radius>
7.23

>  <minimal_proj_area>
50.45

>  <minimal_proj_radius>
4.76

$$$$
6989
  Mrv0541 05091615262D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000671

>  <SMILES>
CC(C)C1=C(O)C=C(C)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7.11H.1-3H3

>  <INCHI_KEY>
InChIKey=MGSRCZKZVOBKFT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.845510830489594

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
150.10446507

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H14O

>  <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenol

>  <ALOGPS_LOGP>
3.16

>  <JCHEM_LOGP>
3.428111034333333

>  <ALOGPS_LOGS>
-2.37

>  <JCHEM_MASS>
150.2176

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

>  <JCHEM_POLAR_SURFACE_AREA>
20.23

>  <JCHEM_REFRACTIVITY>
47.2709

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.43e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
thymol

>  <IUPAC_name>
5-methyl-2-(propan-2-yl)phenol

>  <mass>
150.22

>  <empirical_formula>
C10H14O

>  <atomic_composition_%w>
C (79.96%) - H (9.39%) - O (10.65%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
42.89

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
1

>  <logP>
3.43

>  <topological_PSA>
20.23

>  <molecular_polarizability>
18.16

>  <molecular_polarizability_avg>
17.85

>  <rotatable_bonds>
1

>  <SMILES_format>
CC(C)C1=C(O)C=C(C)C=C1

>  <logD>
0.00	3.43
1.00	3.43
2.00	3.43
3.00	3.43
4.00	3.43
5.00	3.43
6.00	3.43
7.00	3.43
8.00	3.43
9.00	3.42
10.00	3.33
11.00	2.88
12.00	2.06
13.00	1.40
14.00	1.20

>  <Balaba_index>
2.22

>  <Harary_index>
26.60

>  <hyper_Wiener_index>
327

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
236

>  <Wiener_index>
150

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
271.49

>  <Accessible_Surface_Area>
367.09

>  <ASA_positive>
249.58

>  <ASA_negative>
117.51

>  <ASA_hydrophobic>
337.48

>  <ASA_polar>
29.61

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.02
10.00	-0.20
11.00	-0.72
12.00	-0.96
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.02
10.00	2.20
11.00	2.72
12.00	2.96
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	0.98
10.00	0.80
11.00	0.28
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
47.27

>  <resonant_structures>
1

>  <number_of_bonds>
25

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
52.88

>  <maximal_proj_radius>
5.27

>  <minimal_proj_area>
31.89

>  <minimal_proj_radius>
3.74

$$$$
10364
  Mrv0541 05091615272D          

 11 11  0  0  0  0            999 V2000
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000672

>  <SMILES>
CC(C)C1=CC(O)=C(C)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7.11H.1-3H3

>  <INCHI_KEY>
InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.8594791256102

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
150.10446507

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H14O

>  <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)phenol

>  <ALOGPS_LOGP>
3.20

>  <JCHEM_LOGP>
3.428111034333333

>  <ALOGPS_LOGS>
-2.50

>  <JCHEM_MASS>
150.2176

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.422968132468656

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.466114337746284

>  <JCHEM_POLAR_SURFACE_AREA>
20.23

>  <JCHEM_REFRACTIVITY>
47.2709

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
4.70e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
carvacrol

>  <IUPAC_name>
2-methyl-5-(propan-2-yl)phenol

>  <mass>
150.22

>  <empirical_formula>
C10H14O

>  <atomic_composition_%w>
C (79.96%) - H (9.39%) - O (10.65%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
42.39

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
1

>  <logP>
3.43

>  <topological_PSA>
20.23

>  <molecular_polarizability>
18.16

>  <molecular_polarizability_avg>
17.86

>  <rotatable_bonds>
1

>  <SMILES_format>
CC(C)C1=CC(O)=C(C)C=C1

>  <logD>
0.00	3.43
1.00	3.43
2.00	3.43
3.00	3.43
4.00	3.43
5.00	3.43
6.00	3.43
7.00	3.43
8.00	3.43
9.00	3.41
10.00	3.29
11.00	2.76
12.00	1.92
13.00	1.33
14.00	1.18

>  <Balaba_index>
2.18

>  <Harary_index>
26.50

>  <hyper_Wiener_index>
337

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
240

>  <Wiener_index>
152

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
271.46

>  <Accessible_Surface_Area>
368.65

>  <ASA_positive>
274.92

>  <ASA_negative>
93.72

>  <ASA_hydrophobic>
335.22

>  <ASA_polar>
33.43

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.04
10.00	-0.27
11.00	-0.79
12.00	-0.97
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.04
10.00	2.27
11.00	2.79
12.00	2.97
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	0.96
10.00	0.73
11.00	0.21
12.00	0.03
13.00	0.00
14.00	0.00

>  <refractivity>
47.27

>  <resonant_structures>
1

>  <number_of_bonds>
25

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.03

>  <maximal_proj_radius>
5.30

>  <minimal_proj_area>
32.01

>  <minimal_proj_radius>
3.68

$$$$
10393
  Mrv0541 05091615282D          

 10 10  0  0  0  0            999 V2000
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000673

>  <SMILES>
OCCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4.9-10H.5-6H2

>  <INCHI_KEY>
InChIKey=YCCILVSKPBXVIP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.839300313175425

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O2

>  <JCHEM_IUPAC>
4-(2-hydroxyethyl)phenol

>  <ALOGPS_LOGP>
0.85

>  <JCHEM_LOGP>
1.1909919319999998

>  <ALOGPS_LOGS>
-0.74

>  <JCHEM_MASS>
138.1638

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.974912510505817

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.20403264247904

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.4009234189336803

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
39.6098

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.53e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tyrosol

>  <IUPAC_name>
4-(2-hydroxyethyl)phenol

>  <mass>
138.16

>  <empirical_formula>
C8H10O2

>  <atomic_composition_%w>
C (69.54%) - H (7.3%) - O (23.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
39.76

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.19

>  <topological_PSA>
40.46

>  <molecular_polarizability>
15.15

>  <molecular_polarizability_avg>
14.84

>  <rotatable_bonds>
2

>  <SMILES_format>
OCCC1=CC=C(O)C=C1

>  <logD>
0.00	1.19
1.00	1.19
2.00	1.19
3.00	1.19
4.00	1.19
5.00	1.19
6.00	1.19
7.00	1.19
8.00	1.19
9.00	1.16
10.00	0.98
11.00	0.35
12.00	-0.48
13.00	-0.95
14.00	-1.05

>  <Balaba_index>
2.13

>  <Harary_index>
22.11

>  <hyper_Wiener_index>
296

>  <Platt_index>
24

>  <Randic_index>
4.83

>  <Szeged_index>
199

>  <Wiener_index>
127

>  <Wiener_polarity>
10

>  <vdwaals_surface_area>
219.72

>  <Accessible_Surface_Area>
316.94

>  <ASA_positive>
215.47

>  <ASA_negative>
101.47

>  <ASA_hydrophobic>
230.61

>  <ASA_polar>
86.34

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.06
10.00	-0.38
11.00	-0.86
12.00	-0.98
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
3.91

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.01
9.00	4.06
10.00	4.38
11.00	4.86
12.00	4.98
13.00	5.00
14.00	5.01

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.94
10.00	1.62
11.00	1.14
12.00	1.02
13.00	1.00
14.00	0.99

>  <refractivity>
39.61

>  <resonant_structures>
1

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
48.15

>  <maximal_proj_radius>
5.45

>  <minimal_proj_area>
25.41

>  <minimal_proj_radius>
3.33

$$$$
82755
  Mrv0541 05091615292D          

 11 11  0  0  0  0            999 V2000
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000674

>  <SMILES>
OCCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2.5.9-11H.3-4H2

>  <INCHI_KEY>
InChIKey=JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.737149641805695

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O3

>  <JCHEM_IUPAC>
4-(2-hydroxyethyl)benzene-1.2-diol

>  <ALOGPS_LOGP>
0.13

>  <JCHEM_LOGP>
0.8874266103333335

>  <ALOGPS_LOGS>
-0.95

>  <JCHEM_MASS>
154.1632

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.885859929231167

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.44823645704384

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.4099441681107265

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
41.590700000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.74e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroxytyrosol

>  <IUPAC_name>
4-(2-hydroxyethyl)benzene-1.2-diol

>  <mass>
154.16

>  <empirical_formula>
C8H10O3

>  <atomic_composition_%w>
C (62.33%) - H (6.54%) - O (31.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
49.73

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
0.89

>  <topological_PSA>
60.69

>  <molecular_polarizability>
15.78

>  <molecular_polarizability_avg>
15.74

>  <rotatable_bonds>
2

>  <SMILES_format>
OCCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	0.89
1.00	0.89
2.00	0.89
3.00	0.89
4.00	0.89
5.00	0.89
6.00	0.89
7.00	0.89
8.00	0.87
9.00	0.76
10.00	0.24
11.00	-0.59
12.00	-1.20
13.00	-1.65
14.00	-2.42

>  <Balaba_index>
2.07

>  <Harary_index>
25.98

>  <hyper_Wiener_index>
377

>  <Platt_index>
28

>  <Randic_index>
5.24

>  <Szeged_index>
248

>  <Wiener_index>
160

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
230.66

>  <Accessible_Surface_Area>
323.41

>  <ASA_positive>
229.31

>  <ASA_negative>
94.10

>  <ASA_hydrophobic>
200.81

>  <ASA_polar>
122.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-0.78
11.00	-0.99
12.00	-1.17
13.00	-1.68
14.00	-1.97

>  <isoelectric_point>
3.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.26
10.00	6.78
11.00	6.99
12.00	7.11
13.00	7.57
14.00	7.94

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.97
9.00	2.74
10.00	2.22
11.00	2.01
12.00	1.89
13.00	1.43
14.00	1.06

>  <refractivity>
41.59

>  <resonant_structures>
1

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.35

>  <maximal_proj_radius>
5.47

>  <minimal_proj_area>
28.25

>  <minimal_proj_radius>
3.61

$$$$
PE000675
  Mrv0541 05091615302D          

 14 14  0  0  0  0            999 V2000
   -3.8893    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000675

>  <SMILES>
CC(=O)OCCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3.6.12-13H.4-5H2.1H3

>  <INCHI_KEY>
InChIKey=FGJGLFPNIZXRLV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.07324399823084

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
196.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O4

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)ethyl acetate

>  <ALOGPS_LOGP>
1.45

>  <JCHEM_LOGP>
1.3285520206666663

>  <ALOGPS_LOGS>
-2.14

>  <JCHEM_MASS>
196.1999

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.7346581204432

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.284725987702522

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.2891389667960995

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
50.742200000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.43e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)ethyl acetate

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)ethyl acetate

>  <mass>
196.20

>  <empirical_formula>
C10H12O4

>  <atomic_composition_%w>
C (61.22%) - H (6.16%) - O (32.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.25

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.33

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.70

>  <molecular_polarizability_avg>
20.06

>  <rotatable_bonds>
4

>  <SMILES_format>
CC(=O)OCCC1=CC=C(O)C(O)=C1

>  <logD>
0.00	1.33
1.00	1.33
2.00	1.33
3.00	1.33
4.00	1.33
5.00	1.33
6.00	1.33
7.00	1.33
8.00	1.31
9.00	1.15
10.00	0.55
11.00	-0.28
12.00	-0.82
13.00	-1.29
14.00	-2.10

>  <Balaba_index>
2.13

>  <Harary_index>
36.23

>  <hyper_Wiener_index>
1064

>  <Platt_index>
36

>  <Randic_index>
6.59

>  <Szeged_index>
478

>  <Wiener_index>
348

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
292.87

>  <Accessible_Surface_Area>
417.17

>  <ASA_positive>
295.66

>  <ASA_negative>
121.51

>  <ASA_hydrophobic>
287.24

>  <ASA_polar>
129.94

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.84
11.00	-1.01
12.00	-1.26
13.00	-1.78
14.00	-1.97

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.05
9.00	6.34
10.00	6.84
11.00	7.00
12.00	7.15
13.00	7.65
14.00	7.95

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
50.74

>  <resonant_structures>
3

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
26

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
64.99

>  <maximal_proj_radius>
6.76

>  <minimal_proj_area>
30.73

>  <minimal_proj_radius>
3.81

$$$$
PE000676
  Mrv0541 05091615312D          

 13 13  0  0  0  0            999 V2000
   -3.8893    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000676

>  <SMILES>
CC(=O)OCCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-8(11)13-7-6-9-2-4-10(12)5-3-9/h2-5.12H.6-7H2.1H3

>  <INCHI_KEY>
InChIKey=LDLOCPJLLDCCGO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.14361084518768

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
180.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O3

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl acetate

>  <ALOGPS_LOGP>
2.52

>  <JCHEM_LOGP>
1.632117342333333

>  <ALOGPS_LOGS>
-2.35

>  <JCHEM_MASS>
180.2005

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.50374098871597

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.958337605116474

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
48.761300000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.98e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl acetate

>  <IUPAC_name>
2-(4-hydroxyphenyl)ethyl acetate

>  <mass>
180.20

>  <empirical_formula>
C10H12O3

>  <atomic_composition_%w>
C (66.65%) - H (6.71%) - O (26.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.23

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.63

>  <topological_PSA>
46.53

>  <molecular_polarizability>
19.07

>  <molecular_polarizability_avg>
19.20

>  <rotatable_bonds>
4

>  <SMILES_format>
CC(=O)OCCC1=CC=C(O)C=C1

>  <logD>
0.00	1.63
1.00	1.63
2.00	1.63
3.00	1.63
4.00	1.63
5.00	1.63
6.00	1.63
7.00	1.63
8.00	1.62
9.00	1.51
10.00	1.02
11.00	0.19
12.00	-0.42
13.00	-0.58
14.00	-0.60

>  <Balaba_index>
1.87

>  <Harary_index>
31.97

>  <hyper_Wiener_index>
883

>  <Platt_index>
32

>  <Randic_index>
6.18

>  <Szeged_index>
400

>  <Wiener_index>
292

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
283.23

>  <Accessible_Surface_Area>
410.47

>  <ASA_positive>
281.88

>  <ASA_negative>
128.60

>  <ASA_hydrophobic>
316.80

>  <ASA_polar>
93.67

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.24
10.00	-0.76
11.00	-0.97
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.03
9.00	4.24
10.00	4.76
11.00	4.97
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
48.76

>  <resonant_structures>
3

>  <number_of_bonds>
25

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.88

>  <maximal_proj_radius>
6.80

>  <minimal_proj_area>
28.06

>  <minimal_proj_radius>
3.44

$$$$
5281544
  Mrv0541 05091615322D          

 38 40  0  0  1  0            999 V2000
    4.2365   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426    2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656    2.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -3.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -3.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.2777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9675    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6531    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3710    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
 20  2  1  6  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 28  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 36  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000677

>  <SMILES>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5.8.11.14.18.20-22.24-28.30-32H.6-7.9-10H2.1-2H3/b13-3+/t14-.18+.20+.21-.22+.24-.25-/m0/s1

>  <INCHI_KEY>
InChIKey=RFWGABANNQMHMZ-ZCHJGGQASA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.085300059949475

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
540.18429111

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H32O13

>  <JCHEM_IUPAC>
methyl (2S.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
0.63

>  <JCHEM_LOGP>
0.11127575566666789

>  <ALOGPS_LOGS>
-2.87

>  <JCHEM_MASS>
540.5138

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.284226109550938

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.940301472971574

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

>  <JCHEM_POLAR_SURFACE_AREA>
201.67

>  <JCHEM_REFRACTIVITY>
128.2182

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
7.33e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (4S.5E.6S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (2S.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
540.51

>  <empirical_formula>
C25H32O13

>  <atomic_composition_%w>
C (55.55%) - H (5.97%) - O (38.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
152.45

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.11

>  <topological_PSA>
201.67

>  <molecular_polarizability>
50.97

>  <molecular_polarizability_avg>
54.09

>  <rotatable_bonds>
11

>  <SMILES_format>
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	0.11
1.00	0.11
2.00	0.11
3.00	0.11
4.00	0.06
5.00	-0.22
6.00	-0.96
7.00	-1.78
8.00	-2.19
9.00	-2.42
10.00	-3.02
11.00	-3.88
12.00	-4.61
13.00	-5.92
14.00	-8.43

>  <Balaba_index>
1.62

>  <Harary_index>
163.27

>  <hyper_Wiener_index>
26640

>  <Platt_index>
112

>  <Randic_index>
18.10

>  <Szeged_index>
7042

>  <Wiener_index>
5056

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
726.68

>  <Accessible_Surface_Area>
806.80

>  <ASA_positive>
583.25

>  <ASA_negative>
223.56

>  <ASA_hydrophobic>
530.28

>  <ASA_polar>
276.52

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.85
11.00	-2.10
12.00	-2.79
13.00	-4.15
14.00	-5.25

>  <isoelectric_point>
1.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.01
8.00	22.05
9.00	22.34
10.00	22.85
11.00	23.06
12.00	23.58
13.00	24.93
14.00	26.13

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.95
9.00	5.66
10.00	5.15
11.00	4.94
12.00	4.42
13.00	3.07
14.00	1.87

>  <refractivity>
128.22

>  <resonant_structures>
21

>  <number_of_bonds>
72

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
34

>  <aromatic_bonds>
6

>  <chain_bonds>
22

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
70

>  <aliphatic_atoms>
32

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
130.26

>  <maximal_proj_radius>
9.02

>  <minimal_proj_area>
93.30

>  <minimal_proj_radius>
7.46

$$$$
6450302
  Mrv0541 05091615332D          

 37 39  0  0  1  0            999 V2000
    4.2365   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426    2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4656    2.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013    4.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -3.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -3.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.2777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.2777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799    0.1973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    1.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9675    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103    2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282    2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6531    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3710    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
 20  2  1  6  0  0  0
 14  3  1  1  0  0  0
 15  4  1  6  0  0  0
 16  5  1  6  0  0  0
  6 20  1  0  0  0  0
  6 26  1  0  0  0  0
  7 19  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  9 28  1  0  0  0  0
 10 27  2  0  0  0  0
 11 28  2  0  0  0  0
 12 35  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000678

>  <SMILES>
C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H30O13/c1-2-12-13(8-18(28)34-6-5-11-3-4-15(26)16(27)7-11)14(22(32)33)10-35-23(12)37-24-21(31)20(30)19(29)17(9-25)36-24/h2-4.7.10.13.17.19-21.23-27.29-31H.5-6.8-9H2.1H3.(H.32.33)/b12-2+/t13-.17+.19+.20-.21+.23-.24-/m0/s1

>  <INCHI_KEY>
InChIKey=HKVGJQVJNQRJPO-VTDDDATNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.041159435487046

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
526.168641046

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H30O13

>  <JCHEM_IUPAC>
(2S.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylic acid

>  <ALOGPS_LOGP>
0.53

>  <JCHEM_LOGP>
-0.2679516336666657

>  <ALOGPS_LOGS>
-2.70

>  <JCHEM_MASS>
526.4872

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.284210097243756

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.216056847529328

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

>  <JCHEM_POLAR_SURFACE_AREA>
212.67

>  <JCHEM_REFRACTIVITY>
123.44909999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.06e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4S.5E.6S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydropyran-3-carboxylic acid

>  <IUPAC_name>
(2S.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylic acid

>  <mass>
526.49

>  <empirical_formula>
C24H30O13

>  <atomic_composition_%w>
C (54.75%) - H (5.74%) - O (39.51%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
124.36

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
-0.27

>  <topological_PSA>
212.67

>  <molecular_polarizability>
48.92

>  <molecular_polarizability_avg>
52.04

>  <rotatable_bonds>
10

>  <SMILES_format>
C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C([C@H]1CC(=O)OCCC1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.27
3.00	-0.29
4.00	-0.47
5.00	-1.12
6.00	-2.05
7.00	-2.98
8.00	-3.63
9.00	-3.95
10.00	-4.58
11.00	-5.43
12.00	-6.17
13.00	-7.47
14.00	-9.99

>  <Balaba_index>
1.47

>  <Harary_index>
156.93

>  <hyper_Wiener_index>
25028

>  <Platt_index>
110

>  <Randic_index>
17.56

>  <Szeged_index>
6642

>  <Wiener_index>
4752

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
689.68

>  <Accessible_Surface_Area>
721.94

>  <ASA_positive>
498.80

>  <ASA_negative>
223.15

>  <ASA_hydrophobic>
416.84

>  <ASA_polar>
305.10

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.38
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.85
11.00	-2.10
12.00	-2.79
13.00	-4.15
14.00	-5.25

>  <isoelectric_point>
0.69

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.00
2.00	24.01
3.00	24.06
4.00	24.38
5.00	24.86
6.00	24.98
7.00	25.00
8.00	25.05
9.00	25.34
10.00	25.85
11.00	26.06
12.00	26.58
13.00	27.93
14.00	29.13

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	6.99
3.00	6.94
4.00	6.62
5.00	6.14
6.00	6.02
7.00	6.00
8.00	5.95
9.00	5.66
10.00	5.15
11.00	4.94
12.00	4.42
13.00	3.07
14.00	1.87

>  <refractivity>
123.45

>  <resonant_structures>
21

>  <number_of_bonds>
69

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
67

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;0;0;1;0;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
135.11

>  <maximal_proj_radius>
10.78

>  <minimal_proj_area>
68.16

>  <minimal_proj_radius>
5.63

$$$$
PE000679
  Mrv0541 05091615342D          

 29 30  0  0  0  0            999 V2000
   -3.9385   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -6.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -6.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4917   -5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -4.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -5.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -6.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 14 13  1  6  0  0  0
 14 28  1  1  0  0  0
 17 29  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000679

>  <SMILES>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC=C(O)C(O)=C2)\C1=C/C

>  <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5.8.10.13.19-21.24H.6-7.9H2.1-2H3/b12-3+/t13-.19+/m0/s1

>  <INCHI_KEY>
InChIKey=BIWKXNFEOZXNLX-BBHIFXBUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.880015724463256

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
378.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H22O8

>  <JCHEM_IUPAC>
methyl (2R.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
2.16

>  <JCHEM_LOGP>
1.8821114013333333

>  <ALOGPS_LOGS>
-3.95

>  <JCHEM_MASS>
378.3732

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.284613605205687

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.949015279035437

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.209793447953245

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

>  <JCHEM_REFRACTIVITY>
95.80489999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.20e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (4S.5E.6R)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (2R.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
378.37

>  <empirical_formula>
C19H22O8

>  <atomic_composition_%w>
C (60.31%) - H (5.86%) - O (33.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
36.81

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.88

>  <topological_PSA>
122.52

>  <molecular_polarizability>
37.21

>  <molecular_polarizability_avg>
37.88

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC=C(O)C(O)=C2)\C1=C/C

>  <logD>
0.00	1.88
1.00	1.88
2.00	1.88
3.00	1.88
4.00	1.84
5.00	1.56
6.00	0.81
7.00	0.00
8.00	-0.42
9.00	-0.64
10.00	-1.25
11.00	-2.08
12.00	-2.68
13.00	-3.51
14.00	-5.12

>  <Balaba_index>
1.76

>  <Harary_index>
97.84

>  <hyper_Wiener_index>
9172

>  <Platt_index>
88

>  <Randic_index>
13.55

>  <Szeged_index>
2738

>  <Wiener_index>
2068

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
517.06

>  <Accessible_Surface_Area>
603.93

>  <ASA_positive>
431.87

>  <ASA_negative>
172.06

>  <ASA_hydrophobic>
428.93

>  <ASA_polar>
174.99

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.85
11.00	-2.08
12.00	-2.61
13.00	-3.56
14.00	-3.94

>  <isoelectric_point>
0.44

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.05
9.00	12.34
10.00	12.84
11.00	13.01
12.00	13.29
13.00	14.26
14.00	14.89

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.66
10.00	2.16
11.00	1.99
12.00	1.71
13.00	0.74
14.00	0.11

>  <refractivity>
95.80

>  <resonant_structures>
21

>  <number_of_bonds>
50

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
49

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
102.11

>  <maximal_proj_radius>
8.69

>  <minimal_proj_area>
55.14

>  <minimal_proj_radius>
5.58

$$$$
6442682
  Mrv0541 05091615352D          

 37 39  0  0  1  0            999 V2000
    4.2365   -0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    2.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    0.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695    2.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.3563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8070    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  1  0  0  0
  2 19  1  0  0  0  0
 13  3  1  1  0  0  0
 14  4  1  6  0  0  0
 15  5  1  6  0  0  0
  6 19  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 31  1  0  0  0  0
 10 26  2  0  0  0  0
 11 27  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  1  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000680

>  <SMILES>
COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)C1CC(=O)OCCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7.12.16.18.20-22.24-27.29-31H.8-11H2.1-2H3/b15-3-/t16?.18-.20-.21+.22-.24?.25+/m1/s1

>  <INCHI_KEY>
InChIKey=GMQXOLRKJQWPNB-CLINQFSRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.51854447312384

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
524.189376488

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H32O12

>  <JCHEM_IUPAC>
methyl (3Z)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
0.41484107733333386

>  <ALOGPS_LOGS>
-2.86

>  <JCHEM_MASS>
524.5144

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.502892958900583

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.94030926159283

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

>  <JCHEM_POLAR_SURFACE_AREA>
181.44

>  <JCHEM_REFRACTIVITY>
126.23729999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
7.24e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (5Z)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (3Z)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
524.51

>  <empirical_formula>
C25H32O12

>  <atomic_composition_%w>
C (57.25%) - H (6.15%) - O (36.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
152.85

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
0.41

>  <topological_PSA>
181.44

>  <molecular_polarizability>
50.30

>  <molecular_polarizability_avg>
53.52

>  <rotatable_bonds>
11

>  <SMILES_format>
COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C/C)C1CC(=O)OCCC1=CC=C(O)C=C1

>  <logD>
0.00	0.41
1.00	0.41
2.00	0.41
3.00	0.41
4.00	0.37
5.00	0.09
6.00	-0.66
7.00	-1.47
8.00	-1.88
9.00	-2.05
10.00	-2.55
11.00	-3.40
12.00	-4.21
13.00	-5.20
14.00	-6.94

>  <Balaba_index>
1.50

>  <Harary_index>
157.11

>  <hyper_Wiener_index>
24184

>  <Platt_index>
108

>  <Randic_index>
17.69

>  <Szeged_index>
6544

>  <Wiener_index>
4686

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
717.60

>  <Accessible_Surface_Area>
790.57

>  <ASA_positive>
562.34

>  <ASA_negative>
228.23

>  <ASA_hydrophobic>
554.61

>  <ASA_polar>
235.96

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-0.99
8.00	-1.03
9.00	-1.24
10.00	-1.77
11.00	-2.04
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
1.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.00
8.00	20.03
9.00	20.24
10.00	20.76
11.00	21.03
12.00	21.42
13.00	22.29
14.00	23.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.97
9.00	4.76
10.00	4.24
11.00	3.97
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
126.24

>  <resonant_structures>
21

>  <number_of_bonds>
71

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
69

>  <aliphatic_atoms>
31

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;0;1;0;0;0;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
138.97

>  <maximal_proj_radius>
10.74

>  <minimal_proj_area>
68.17

>  <minimal_proj_radius>
6.22

$$$$
PE000681
  Mrv0541 05091615362D          

 23 23  0  0  0  0            999 V2000
   -3.5709    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000681

>  <SMILES>
C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4.7.9.11.14.20-21H.5-6.8.10H2.1H3/b13-2+

>  <INCHI_KEY>
InChIKey=XLPXUPOZUYGVPD-XNJYKOPJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.77341430970789

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
320.125988372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O6

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <ALOGPS_LOGP>
2.71

>  <JCHEM_LOGP>
1.5300395683333332

>  <ALOGPS_LOGS>
-3.89

>  <JCHEM_MASS>
320.3371

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.662884943515216

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.284698278802715

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.405819355400637

>  <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

>  <JCHEM_REFRACTIVITY>
85.2521

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
4.15e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)ethyl (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <mass>
320.34

>  <empirical_formula>
C17H20O6

>  <atomic_composition_%w>
C (63.74%) - H (6.29%) - O (29.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.91

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.53

>  <topological_PSA>
100.90

>  <molecular_polarizability>
32.51

>  <molecular_polarizability_avg>
32.77

>  <rotatable_bonds>
10

>  <SMILES_format>
C\C=C(/C=O)C(CC=O)CC(=O)OCCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.53
1.00	1.53
2.00	1.53
3.00	1.53
4.00	1.53
5.00	1.53
6.00	1.53
7.00	1.53
8.00	1.51
9.00	1.35
10.00	0.75
11.00	-0.08
12.00	-0.63
13.00	-1.22
14.00	-2.53

>  <Balaba_index>
2.18

>  <Harary_index>
74.06

>  <hyper_Wiener_index>
6121

>  <Platt_index>
58

>  <Randic_index>
11.01

>  <Szeged_index>
1684

>  <Wiener_index>
1428

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
468.03

>  <Accessible_Surface_Area>
543.69

>  <ASA_positive>
366.50

>  <ASA_negative>
177.19

>  <ASA_hydrophobic>
377.50

>  <ASA_polar>
166.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.84
11.00	-1.02
12.00	-1.31
13.00	-2.07
14.00	-2.77

>  <isoelectric_point>
2.45

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.01
8.00	10.05
9.00	10.34
10.00	10.84
11.00	11.00
12.00	11.15
13.00	11.65
14.00	11.95

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
85.25

>  <resonant_structures>
18

>  <number_of_bonds>
43

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
43

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
90.77

>  <maximal_proj_radius>
8.62

>  <minimal_proj_area>
46.62

>  <minimal_proj_radius>
4.62

$$$$
PE000682
  Mrv0541 05091615372D          

 22 23  0  0  0  0            999 V2000
   -2.1614    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -1.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.6923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000682

>  <SMILES>
OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2.5.10-20H.3-4.6H2

>  <INCHI_KEY>
InChIKey=JVOQYXVFJHETKK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.80284916056747

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
316.115817616

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H20O8

>  <JCHEM_IUPAC>
2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.41

>  <JCHEM_LOGP>
-1.380641483

>  <ALOGPS_LOGS>
-1.37

>  <JCHEM_MASS>
316.3038

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.201836697882973

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.845136298935353

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.4133009970612775

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
73.7351

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.35e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
316.30

>  <empirical_formula>
C14H20O8

>  <atomic_composition_%w>
C (53.16%) - H (6.37%) - O (40.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
165.83

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-1.38

>  <topological_PSA>
139.84

>  <molecular_polarizability>
29.53

>  <molecular_polarizability_avg>
30.80

>  <rotatable_bonds>
5

>  <SMILES_format>
OCCC1=CC(O)=C(OC2OC(CO)C(O)C(O)C2O)C=C1

>  <logD>
0.00	-1.38
1.00	-1.38
2.00	-1.38
3.00	-1.38
4.00	-1.38
5.00	-1.38
6.00	-1.38
7.00	-1.38
8.00	-1.39
9.00	-1.44
10.00	-1.76
11.00	-2.55
12.00	-3.47
13.00	-4.57
14.00	-6.33

>  <Balaba_index>
1.75

>  <Harary_index>
74.96

>  <hyper_Wiener_index>
4005

>  <Platt_index>
64

>  <Randic_index>
10.47

>  <Szeged_index>
1692

>  <Wiener_index>
1098

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
437.03

>  <Accessible_Surface_Area>
464.35

>  <ASA_positive>
347.64

>  <ASA_negative>
116.71

>  <ASA_hydrophobic>
275.08

>  <ASA_polar>
189.27

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.13
10.00	-0.60
11.00	-1.00
12.00	-1.47
13.00	-2.39
14.00	-3.31

>  <isoelectric_point>
3.82

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.01
9.00	16.13
10.00	16.59
11.00	16.99
12.00	17.42
13.00	18.29
14.00	19.20

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	5.99
9.00	5.87
10.00	5.41
11.00	5.01
12.00	4.58
13.00	3.71
14.00	2.80

>  <refractivity>
73.74

>  <resonant_structures>
1

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
86.80

>  <maximal_proj_radius>
7.32

>  <minimal_proj_area>
45.83

>  <minimal_proj_radius>
4.92

$$$$
6476722
  Mrv0541 05091615382D          

 29 30  0  0  1  0            999 V2000
    4.2365   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3319    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.5534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9194    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
 17  2  1  6  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 18  1  0  0  0  0
  8 25  1  0  0  0  0
  8 28  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  0  0  0  0
 10 25  2  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  1  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000683

>  <SMILES>
COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

>  <INCHI_IDENTIFIER>
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4.7.9.11.13-15.17-19.21-23H.5-6H2.1-3H3/b8-4-/t9-.11+.13+.14-.15+.17-.18?/m0/s1

>  <INCHI_KEY>
InChIKey=KYVUMEGNMQDSHO-VQQRNZRFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.116443173728996

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
418.147511674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H26O11

>  <JCHEM_IUPAC>
methyl (2S.3Z.4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
-0.74

>  <JCHEM_LOGP>
-1.2947279233333333

>  <ALOGPS_LOGS>
-1.83

>  <JCHEM_MASS>
418.3924

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.206649151336707

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.9408775563446685

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

>  <JCHEM_POLAR_SURFACE_AREA>
161.21

>  <JCHEM_REFRACTIVITY>
94.8888

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.17e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (4S.5Z.6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (2S.3Z.4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
418.39

>  <empirical_formula>
C18H26O11

>  <atomic_composition_%w>
C (51.67%) - H (6.26%) - O (42.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.30

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
4

>  <logP>
-1.29

>  <topological_PSA>
161.21

>  <molecular_polarizability>
38.36

>  <molecular_polarizability_avg>
41.11

>  <rotatable_bonds>
8

>  <SMILES_format>
COC(=O)C[C@H]1\C(=C\C)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

>  <logD>
0.00	-1.29
1.00	-1.29
2.00	-1.30
3.00	-1.30
4.00	-1.34
5.00	-1.62
6.00	-2.37
7.00	-3.18
8.00	-3.57
9.00	-3.64
10.00	-3.65
11.00	-3.68
12.00	-3.87
13.00	-4.70
14.00	-6.42

>  <Balaba_index>
2.17

>  <Harary_index>
114.17

>  <hyper_Wiener_index>
8609

>  <Platt_index>
84

>  <Randic_index>
13.78

>  <Szeged_index>
3186

>  <Wiener_index>
2188

>  <Wiener_polarity>
51

>  <vdwaals_surface_area>
565.33

>  <Accessible_Surface_Area>
630.01

>  <ASA_positive>
478.36

>  <ASA_negative>
151.66

>  <ASA_hydrophobic>
429.43

>  <ASA_polar>
200.58

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-0.99
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.07
12.00	-1.47
13.00	-2.38
14.00	-3.29

>  <isoelectric_point>
1.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.00
8.00	18.00
9.00	18.00
10.00	18.01
11.00	18.06
12.00	18.42
13.00	19.29
14.00	20.19

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
94.89

>  <resonant_structures>
21

>  <number_of_bonds>
56

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
0

>  <chain_bonds>
18

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
55

>  <aliphatic_atoms>
29

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
0

>  <aromatic_rings>
0

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
0

>  <C_aromatic_rings>
0

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
2

>  <C_rings>
0

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;1;0;1;1;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
103.79

>  <maximal_proj_radius>
7.47

>  <minimal_proj_area>
68.59

>  <minimal_proj_radius>
6.56

$$$$
PE000684
  Mrv0541 05091615392D          

 28 29  0  0  0  0            999 V2000
   -1.4292   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -3.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000684

>  <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C/C)C1CC(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3.6.8.10.12-14.16-18.21-23H.4-5H2.1-2H3.(H.19.20)/b7-3-

>  <INCHI_KEY>
InChIKey=XSCVKBFEPYGZSL-CLTKARDFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.387103278367654

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
404.13186161

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H24O11

>  <JCHEM_IUPAC>
2-[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-4-yl]acetic acid

>  <ALOGPS_LOGP>
-1.32

>  <JCHEM_LOGP>
-1.4406219793333332

>  <ALOGPS_LOGS>
-1.61

>  <JCHEM_MASS>
404.3659

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.255768269170022

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.831039918880287

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

>  <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

>  <JCHEM_REFRACTIVITY>
90.1197

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
9.83e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.4-dihydropyran-4-yl]acetic acid

>  <IUPAC_name>
2-[(3Z)-3-ethylidene-5-(methoxycarbonyl)-2-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3.4-dihydro-2H-pyran-4-yl]acetic acid

>  <mass>
404.37

>  <empirical_formula>
C17H24O11

>  <atomic_composition_%w>
C (50.49%) - H (5.98%) - O (43.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
114.61

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
-1.44

>  <topological_PSA>
172.21

>  <molecular_polarizability>
36.32

>  <molecular_polarizability_avg>
38.39

>  <rotatable_bonds>
7

>  <SMILES_format>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C/C)C1CC(O)=O

>  <logD>
0.00	-1.44
1.00	-1.44
2.00	-1.45
3.00	-1.50
4.00	-1.83
5.00	-2.64
6.00	-3.60
7.00	-4.52
8.00	-5.42
9.00	-6.36
10.00	-7.07
11.00	-7.34
12.00	-7.56
13.00	-8.40
14.00	-10.11

>  <Balaba_index>
2.01

>  <Harary_index>
108.76

>  <hyper_Wiener_index>
7648

>  <Platt_index>
82

>  <Randic_index>
13.24

>  <Szeged_index>
2925

>  <Wiener_index>
1985

>  <Wiener_polarity>
49

>  <vdwaals_surface_area>
529.35

>  <Accessible_Surface_Area>
535.89

>  <ASA_positive>
381.35

>  <ASA_negative>
154.54

>  <ASA_hydrophobic>
313.00

>  <ASA_polar>
222.89

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.13
4.00	-0.60
5.00	-0.94
6.00	-1.05
7.00	-1.37
8.00	-1.86
9.00	-1.98
10.00	-2.01
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
0.50

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.01
3.00	20.12
4.00	20.55
5.00	20.87
6.00	20.92
7.00	20.95
8.00	20.99
9.00	21.00
10.00	21.01
11.00	21.06
12.00	21.42
13.00	22.29
14.00	23.19

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	4.99
3.00	4.88
4.00	4.45
5.00	4.13
6.00	4.08
7.00	4.05
8.00	4.01
9.00	4.00
10.00	3.99
11.00	3.94
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
90.12

>  <resonant_structures>
21

>  <number_of_bonds>
53

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
0

>  <chain_bonds>
17

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
52

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
0

>  <aromatic_rings>
0

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
0

>  <C_aromatic_rings>
0

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
2

>  <C_rings>
0

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;0;1;1;0;0;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
102.06

>  <maximal_proj_radius>
7.24

>  <minimal_proj_area>
58.69

>  <minimal_proj_radius>
5.60

$$$$
PE000685
  Mrv0541 05091615402D          

 22 23  0  0  0  0            999 V2000
   -2.5182   -0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -3.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    3.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -1.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527    0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000685

>  <SMILES>
OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2.5.10-20H.3-4.6H2

>  <INCHI_KEY>
InChIKey=PQQITYGQJLPDFC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.192547659146165

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
316.115817616

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H20O8

>  <JCHEM_IUPAC>
2-[2-(3.4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.27

>  <JCHEM_LOGP>
-0.8834090353333333

>  <ALOGPS_LOGS>
-1.48

>  <JCHEM_MASS>
316.3038

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.128195234935804

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.446351031215197

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

>  <JCHEM_POLAR_SURFACE_AREA>
139.84

>  <JCHEM_REFRACTIVITY>
74.004

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.04e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3.4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
2-[2-(3.4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
316.30

>  <empirical_formula>
C14H20O8

>  <atomic_composition_%w>
C (53.16%) - H (6.37%) - O (40.47%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
156.24

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.88

>  <topological_PSA>
139.84

>  <molecular_polarizability>
29.53

>  <molecular_polarizability_avg>
31.19

>  <rotatable_bonds>
5

>  <SMILES_format>
OCC1OC(OCCC2=CC(O)=C(O)C=C2)C(O)C(O)C1O

>  <logD>
0.00	-0.88
1.00	-0.88
2.00	-0.88
3.00	-0.88
4.00	-0.88
5.00	-0.88
6.00	-0.88
7.00	-0.88
8.00	-0.90
9.00	-1.02
10.00	-1.54
11.00	-2.39
12.00	-3.19
13.00	-4.47
14.00	-6.95

>  <Balaba_index>
1.61

>  <Harary_index>
73.22

>  <hyper_Wiener_index>
4598

>  <Platt_index>
64

>  <Randic_index>
10.43

>  <Szeged_index>
1714

>  <Wiener_index>
1175

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
437.26

>  <Accessible_Surface_Area>
485.68

>  <ASA_positive>
346.86

>  <ASA_negative>
138.82

>  <ASA_hydrophobic>
275.01

>  <ASA_polar>
210.68

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-0.79
11.00	-1.08
12.00	-1.71
13.00	-3.09
14.00	-4.24

>  <isoelectric_point>
3.32

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.03
9.00	16.26
10.00	16.79
11.00	17.04
12.00	17.53
13.00	18.85
14.00	20.11

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	5.97
9.00	5.74
10.00	5.21
11.00	4.96
12.00	4.47
13.00	3.15
14.00	1.89

>  <refractivity>
74.00

>  <resonant_structures>
1

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
42

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;0;0;1;1;0;1;1;1;0;0;0;1;1;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
89.96

>  <maximal_proj_radius>
7.68

>  <minimal_proj_area>
44.08

>  <minimal_proj_radius>
5.01

$$$$
PE000686
  Mrv0541 05091615412D          

 22 22  0  0  0  0            999 V2000
   -3.2411    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  8 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000686

>  <SMILES>
C\C=C(\C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6.9.12.15.20H.7-8.10-11H2.1H3/b14-2-

>  <INCHI_KEY>
InChIKey=VPOVFCBNUOUZGG-VVHNFQOZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.689313341833188

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
304.13107375

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O5

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <ALOGPS_LOGP>
2.95

>  <JCHEM_LOGP>
1.8336048900000002

>  <ALOGPS_LOGS>
-4.29

>  <JCHEM_MASS>
304.3377

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.479963595246652

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.503695111917

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.405819355350002

>  <JCHEM_POLAR_SURFACE_AREA>
80.67

>  <JCHEM_REFRACTIVITY>
83.2712

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.56e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <IUPAC_name>
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

>  <mass>
304.34

>  <empirical_formula>
C17H20O5

>  <atomic_composition_%w>
C (67.09%) - H (6.62%) - O (26.29%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
56.93

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.83

>  <topological_PSA>
80.67

>  <molecular_polarizability>
31.87

>  <molecular_polarizability_avg>
31.69

>  <rotatable_bonds>
10

>  <SMILES_format>
C\C=C(\C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1

>  <logD>
0.00	1.83
1.00	1.83
2.00	1.83
3.00	1.83
4.00	1.83
5.00	1.83
6.00	1.83
7.00	1.83
8.00	1.82
9.00	1.72
10.00	1.22
11.00	0.39
12.00	-0.23
13.00	-0.50
14.00	-1.03

>  <Balaba_index>
2.23

>  <Harary_index>
68.97

>  <hyper_Wiener_index>
5353

>  <Platt_index>
54

>  <Randic_index>
10.60

>  <Szeged_index>
1490

>  <Wiener_index>
1274

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
457.62

>  <Accessible_Surface_Area>
523.96

>  <ASA_positive>
351.89

>  <ASA_negative>
172.07

>  <ASA_hydrophobic>
403.59

>  <ASA_polar>
120.37

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.24
10.00	-0.76
11.00	-0.97
12.00	-1.03
13.00	-1.27
14.00	-1.79

>  <isoelectric_point>
2.54

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.03
9.00	8.24
10.00	8.76
11.00	8.97
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
83.27

>  <resonant_structures>
18

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
42

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
85.42

>  <maximal_proj_radius>
8.43

>  <minimal_proj_area>
44.67

>  <minimal_proj_radius>
4.31

$$$$
PE000688
  Mrv0541 05091615422D          

 29 30  0  0  0  0            999 V2000
   -3.9385   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -6.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674   -6.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -4.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.0078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7773   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -6.2454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4917   -5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -5.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -5.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -4.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773   -7.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213   -5.3695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -6.7067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 14 13  1  6  0  0  0
 14 28  1  1  0  0  0
 17 29  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000688

>  <SMILES>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C1=C/C

>  <INCHI_IDENTIFIER>
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5.8.10.13.19-21.24H.6-7.9H2.1-2H3/b12-3+/t13-.19+/m0/s1

>  <INCHI_KEY>
InChIKey=BIWKXNFEOZXNLX-BBHIFXBUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.880015724463256

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
378.13146768

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H22O8

>  <JCHEM_IUPAC>
methyl (2R.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
2.16

>  <JCHEM_LOGP>
1.8821114013333333

>  <ALOGPS_LOGS>
-3.95

>  <JCHEM_MASS>
378.3732

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.284613605205687

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.949015279035437

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.209793447953245

>  <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

>  <JCHEM_REFRACTIVITY>
95.80489999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.20e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (4S.5E.6R)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (2R.3E.4S)-4-{2-[2-(3.4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
378.37

>  <empirical_formula>
C19H22O8

>  <atomic_composition_%w>
C (60.31%) - H (5.86%) - O (33.83%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
36.22

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.88

>  <topological_PSA>
122.52

>  <molecular_polarizability>
37.21

>  <molecular_polarizability_avg>
37.88

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC=C(O)C(O)=C2)\C1=C/C

>  <logD>
0.00	1.88
1.00	1.88
2.00	1.88
3.00	1.88
4.00	1.84
5.00	1.56
6.00	0.81
7.00	0.00
8.00	-0.42
9.00	-0.64
10.00	-1.25
11.00	-2.08
12.00	-2.68
13.00	-3.51
14.00	-5.12

>  <Balaba_index>
1.76

>  <Harary_index>
97.84

>  <hyper_Wiener_index>
9172

>  <Platt_index>
88

>  <Randic_index>
13.55

>  <Szeged_index>
2738

>  <Wiener_index>
2068

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
517.06

>  <Accessible_Surface_Area>
603.93

>  <ASA_positive>
431.87

>  <ASA_negative>
172.06

>  <ASA_hydrophobic>
428.93

>  <ASA_polar>
174.99

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.85
11.00	-2.08
12.00	-2.61
13.00	-3.56
14.00	-3.94

>  <isoelectric_point>
0.44

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.05
9.00	12.34
10.00	12.84
11.00	13.01
12.00	13.29
13.00	14.26
14.00	14.89

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.66
10.00	2.16
11.00	1.99
12.00	1.71
13.00	0.74
14.00	0.11

>  <refractivity>
95.80

>  <resonant_structures>
21

>  <number_of_bonds>
50

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
49

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
102.11

>  <maximal_proj_radius>
8.69

>  <minimal_proj_area>
55.14

>  <minimal_proj_radius>
5.58

$$$$
PE000689
  Mrv0541 05091615432D          

 28 29  0  0  0  0            999 V2000
   -6.2898    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    7.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    6.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5740    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    5.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1404    5.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    7.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    8.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    9.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    4.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    5.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    6.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    5.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  1  0  0  0
 12 11  1  6  0  0  0
  3 26  1  0  0  0  0
 12 27  1  1  0  0  0
 15 28  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000689

>  <SMILES>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC=C(O)C=C2)\C1=C/C

>  <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7.11.15.19-20.23H.8-10H2.1-2H3/b14-3+/t15-.19+/m0/s1

>  <INCHI_KEY>
InChIKey=ZJRZKUMVZLKDPM-HARHXEFRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.821049917137806

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
362.136553058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H22O7

>  <JCHEM_IUPAC>
methyl (2R.3E.4S)-3-ethylidene-2-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3.4-dihydro-2H-pyran-5-carboxylate

>  <ALOGPS_LOGP>
2.40

>  <JCHEM_LOGP>
2.185676723

>  <ALOGPS_LOGS>
-4.15

>  <JCHEM_MASS>
362.3738

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.50353385084137

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.949023219613023

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.209793447953245

>  <JCHEM_POLAR_SURFACE_AREA>
102.29

>  <JCHEM_REFRACTIVITY>
93.82399999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
2.55e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl (4S.5E.6R)-5-ethylidene-6-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-4.6-dihydropyran-3-carboxylate

>  <IUPAC_name>
methyl (2R.3E.4S)-3-ethylidene-2-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3.4-dihydro-2H-pyran-5-carboxylate

>  <mass>
362.37

>  <empirical_formula>
C19H22O7

>  <atomic_composition_%w>
C (62.97%) - H (6.12%) - O (30.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.84

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.19

>  <topological_PSA>
102.29

>  <molecular_polarizability>
36.56

>  <molecular_polarizability_avg>
36.82

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(O)OC=C(C(=O)OC)[C@@]([H])(CC(=O)OCCC2=CC=C(O)C=C2)\C1=C/C

>  <logD>
0.00	2.19
1.00	2.19
2.00	2.19
3.00	2.18
4.00	2.14
5.00	1.86
6.00	1.12
7.00	0.30
8.00	-0.10
9.00	-0.28
10.00	-0.78
11.00	-1.61
12.00	-2.28
13.00	-2.79
14.00	-3.62

>  <Balaba_index>
1.82

>  <Harary_index>
92.41

>  <hyper_Wiener_index>
8091

>  <Platt_index>
84

>  <Randic_index>
13.14

>  <Szeged_index>
2471

>  <Wiener_index>
1866

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
508.31

>  <Accessible_Surface_Area>
580.53

>  <ASA_positive>
403.44

>  <ASA_negative>
177.09

>  <ASA_hydrophobic>
438.18

>  <ASA_polar>
142.35

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.01
4.00	-0.10
5.00	-0.53
6.00	-0.92
7.00	-0.99
8.00	-1.03
9.00	-1.24
10.00	-1.76
11.00	-2.01
12.00	-2.31
13.00	-2.82
14.00	-2.98

>  <isoelectric_point>
0.44

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.03
9.00	10.24
10.00	10.76
11.00	10.98
12.00	11.13
13.00	11.61
14.00	11.94

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.76
10.00	1.24
11.00	1.02
12.00	0.87
13.00	0.39
14.00	0.06

>  <refractivity>
93.82

>  <resonant_structures>
21

>  <number_of_bonds>
49

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
48

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
97.02

>  <maximal_proj_radius>
8.24

>  <minimal_proj_area>
59.39

>  <minimal_proj_radius>
5.67

$$$$
155461
  Mrv0541 05091615442D          

 29 29  0  0  0  0            999 V2000
    4.5080   -7.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000691

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24.28-29H.2-21H2.1H3

>  <INCHI_KEY>
InChIKey=BLHLKJLSYHEOGY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.057956278534796

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
404.36543078

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H48O2

>  <JCHEM_IUPAC>
5-henicosylbenzene-1.3-diol

>  <ALOGPS_LOGP>
9.78

>  <JCHEM_LOGP>
10.770909862000003

>  <ALOGPS_LOGS>
-6.90

>  <JCHEM_MASS>
404.6688

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
127.08099999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
20

>  <ALOGPS_SOLUBILITY>
5.06e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-henicosylbenzene-1.3-diol

>  <IUPAC_name>
5-henicosylbenzene-1.3-diol

>  <mass>
404.67

>  <empirical_formula>
C27H48O2

>  <atomic_composition_%w>
C (80.14%) - H (11.96%) - O (7.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
22.61

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
10.77

>  <topological_PSA>
40.46

>  <molecular_polarizability>
50.19

>  <molecular_polarizability_avg>
55.06

>  <rotatable_bonds>
20

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	10.77
1.00	10.77
2.00	10.77
3.00	10.77
4.00	10.77
5.00	10.77
6.00	10.77
7.00	10.77
8.00	10.75
9.00	10.61
10.00	10.00
11.00	8.82
12.00	7.50
13.00	6.65
14.00	6.37

>  <Balaba_index>
1.64

>  <Harary_index>
90.96

>  <hyper_Wiener_index>
27144

>  <Platt_index>
64

>  <Randic_index>
14.22

>  <Szeged_index>
4084

>  <Wiener_index>
3764

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
802.81

>  <Accessible_Surface_Area>
943.40

>  <ASA_positive>
698.53

>  <ASA_negative>
244.88

>  <ASA_hydrophobic>
859.35

>  <ASA_polar>
84.06

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
127.08

>  <resonant_structures>
1

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
6

>  <chain_bonds>
23

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
77

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
23

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
153.43

>  <maximal_proj_radius>
16.68

>  <minimal_proj_area>
51.35

>  <minimal_proj_radius>
4.95

$$$$
181700
  Mrv0541 05091615452D          

 25 25  0  0  0  0            999 V2000
    4.5080   -5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000692

>  <SMILES>
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20.24-25H.2-17H2.1H3

>  <INCHI_KEY>
InChIKey=BBGNINPPDHJETF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.539725662887925

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
348.302830524

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H40O2

>  <JCHEM_IUPAC>
5-heptadecylbenzene-1.3-diol

>  <ALOGPS_LOGP>
8.79

>  <JCHEM_LOGP>
8.992635202

>  <ALOGPS_LOGS>
-6.29

>  <JCHEM_MASS>
348.5625

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
108.67699999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
16

>  <ALOGPS_SOLUBILITY>
1.77e-04 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-heptadecylbenzene-1.3-diol

>  <IUPAC_name>
5-heptadecylbenzene-1.3-diol

>  <mass>
348.56

>  <empirical_formula>
C23H40O2

>  <atomic_composition_%w>
C (79.25%) - H (11.57%) - O (9.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.13

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
8.99

>  <topological_PSA>
40.46

>  <molecular_polarizability>
42.81

>  <molecular_polarizability_avg>
46.54

>  <rotatable_bonds>
16

>  <SMILES_format>
CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	8.99
1.00	8.99
2.00	8.99
3.00	8.99
4.00	8.99
5.00	8.99
6.00	8.99
7.00	8.99
8.00	8.97
9.00	8.83
10.00	8.22
11.00	7.04
12.00	5.72
13.00	4.87
14.00	4.59

>  <Balaba_index>
1.68

>  <Harary_index>
75.37

>  <hyper_Wiener_index>
14475

>  <Platt_index>
56

>  <Randic_index>
12.22

>  <Szeged_index>
2624

>  <Wiener_index>
2356

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
680.45

>  <Accessible_Surface_Area>
812.33

>  <ASA_positive>
597.40

>  <ASA_negative>
214.93

>  <ASA_hydrophobic>
727.97

>  <ASA_polar>
84.36

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
108.68

>  <resonant_structures>
1

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
6

>  <chain_bonds>
19

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
65

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
19

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
129.60

>  <maximal_proj_radius>
14.03

>  <minimal_proj_area>
39.15

>  <minimal_proj_radius>
4.08

$$$$
161858
  Mrv0541 05091615462D          

 27 27  0  0  0  0            999 V2000
    4.5080   -6.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000694

>  <SMILES>
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22.26-27H.2-19H2.1H3

>  <INCHI_KEY>
InChIKey=PUNOCEUUYUXUGR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
50.82086761818738

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
376.334130652

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H44O2

>  <JCHEM_IUPAC>
5-nonadecylbenzene-1.3-diol

>  <ALOGPS_LOGP>
9.33

>  <JCHEM_LOGP>
9.881772532

>  <ALOGPS_LOGS>
-6.65

>  <JCHEM_MASS>
376.6157

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
117.87899999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
18

>  <ALOGPS_SOLUBILITY>
8.49e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-nonadecylbenzene-1.3-diol

>  <IUPAC_name>
5-nonadecylbenzene-1.3-diol

>  <mass>
376.62

>  <empirical_formula>
C25H44O2

>  <atomic_composition_%w>
C (79.73%) - H (11.78%) - O (8.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.09

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
9.88

>  <topological_PSA>
40.46

>  <molecular_polarizability>
46.50

>  <molecular_polarizability_avg>
50.82

>  <rotatable_bonds>
18

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	9.88
1.00	9.88
2.00	9.88
3.00	9.88
4.00	9.88
5.00	9.88
6.00	9.88
7.00	9.88
8.00	9.86
9.00	9.72
10.00	9.11
11.00	7.93
12.00	6.61
13.00	5.76
14.00	5.48

>  <Balaba_index>
1.66

>  <Harary_index>
83.10

>  <hyper_Wiener_index>
20079

>  <Platt_index>
60

>  <Randic_index>
13.22

>  <Szeged_index>
3300

>  <Wiener_index>
3006

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
741.43

>  <Accessible_Surface_Area>
876.64

>  <ASA_positive>
647.37

>  <ASA_negative>
229.28

>  <ASA_hydrophobic>
792.23

>  <ASA_polar>
84.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
117.88

>  <resonant_structures>
1

>  <number_of_bonds>
71

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
21

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
71

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
21

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
139.41

>  <maximal_proj_radius>
15.32

>  <minimal_proj_area>
38.71

>  <minimal_proj_radius>
4.14

$$$$
PE000695
  Mrv0541 05091615472D          

 33 33  0  0  0  0            999 V2000
   -3.4179    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 33 11  1  0  0  0  0
 11 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 33  1  0  0  0  0
 10 13  1  0  0  0  0
M  STY  1   1 MUL
M  SAL   1 15  11  33  32  31  30  29  28  27  26  25  24  23  22  21  20
M  SAL   1  7  19  18  17  16  15  14  13
M  SPA   1  1  11
M  SDI   1  4   -1.3850   -1.0386   -1.3850    1.2154
M  SDI   1  4   -0.1475    1.2154   -0.1475   -1.0386
M  SBL   1  2  32  33
M  SMT   1 22
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000695

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C31H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h24-28.32-33H.2-23H2.1H3/b25-24+

>  <INCHI_KEY>
InChIKey=VURYBPDWGJKISB-OCOZRVBESA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
63.06305269463244

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
458.412380972

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C31H54O2

>  <JCHEM_IUPAC>
5-[(1E)-pentacos-1-en-1-yl]benzene-1.3-diol

>  <ALOGPS_LOGP>
10.53

>  <JCHEM_LOGP>
12.269962865333333

>  <ALOGPS_LOGS>
-7.22

>  <JCHEM_MASS>
458.7593

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.621080173126343

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.17055910585695

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.677636669635306

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
146.6016

>  <JCHEM_ROTATABLE_BOND_COUNT>
23

>  <ALOGPS_SOLUBILITY>
2.74e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-pentacos-1-en-1-yl]benzene-1.3-diol

>  <IUPAC_name>
5-[(1E)-pentacos-1-en-1-yl]benzene-1.3-diol

>  <mass>
458.76

>  <empirical_formula>
C31H54O2

>  <atomic_composition_%w>
C (81.16%) - H (11.86%) - O (6.98%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
29.45

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
12.27

>  <topological_PSA>
40.46

>  <molecular_polarizability>
57.50

>  <molecular_polarizability_avg>
63.06

>  <rotatable_bonds>
23

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

>  <logD>
0.00	12.27
1.00	12.27
2.00	12.27
3.00	12.27
4.00	12.27
5.00	12.27
6.00	12.27
7.00	12.27
8.00	12.24
9.00	12.04
10.00	11.32
11.00	10.06
12.00	8.81
13.00	8.08
14.00	7.88

>  <Balaba_index>
1.62

>  <Harary_index>
107.07

>  <hyper_Wiener_index>
46585

>  <Platt_index>
72

>  <Randic_index>
16.22

>  <Szeged_index>
6008

>  <Wiener_index>
5636

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
897.44

>  <Accessible_Surface_Area>
1059.26

>  <ASA_positive>
780.77

>  <ASA_negative>
278.48

>  <ASA_hydrophobic>
974.12

>  <ASA_polar>
85.13

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.45
10.00	-1.19
11.00	-1.81
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.01
8.00	4.06
9.00	4.42
10.00	5.07
11.00	5.70
12.00	5.96
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.58
10.00	0.93
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
146.60

>  <resonant_structures>
1

>  <number_of_bonds>
87

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
6

>  <chain_bonds>
27

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
87

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
27

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
173.36

>  <maximal_proj_radius>
18.88

>  <minimal_proj_area>
42.18

>  <minimal_proj_radius>
4.46

$$$$
155463
  Mrv0541 05091615482D          

 33 33  0  0  0  0            999 V2000
    4.5080   -8.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -8.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    8.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    8.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -7.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -7.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -8.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000696

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28.32-33H.2-25H2.1H3

>  <INCHI_KEY>
InChIKey=GDJMJAKVVSGNLA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
63.63720528724759

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
460.428031036

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C31H56O2

>  <JCHEM_IUPAC>
5-pentacosylbenzene-1.3-diol

>  <ALOGPS_LOGP>
10.40

>  <JCHEM_LOGP>
12.549184522

>  <ALOGPS_LOGS>
-7.27

>  <JCHEM_MASS>
460.7751

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
145.48499999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
24

>  <ALOGPS_SOLUBILITY>
2.46e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-pentacosylbenzene-1.3-diol

>  <IUPAC_name>
5-pentacosylbenzene-1.3-diol

>  <mass>
460.78

>  <empirical_formula>
C31H56O2

>  <atomic_composition_%w>
C (80.81%) - H (12.25%) - O (6.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
21.83

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
12.55

>  <topological_PSA>
40.46

>  <molecular_polarizability>
57.58

>  <molecular_polarizability_avg>
63.64

>  <rotatable_bonds>
24

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	12.55
1.00	12.55
2.00	12.55
3.00	12.55
4.00	12.55
5.00	12.55
6.00	12.55
7.00	12.55
8.00	12.53
9.00	12.39
10.00	11.78
11.00	10.60
12.00	9.28
13.00	8.43
14.00	8.15

>  <Balaba_index>
1.62

>  <Harary_index>
107.07

>  <hyper_Wiener_index>
46585

>  <Platt_index>
72

>  <Randic_index>
16.22

>  <Szeged_index>
6008

>  <Wiener_index>
5636

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
924.85

>  <Accessible_Surface_Area>
1073.15

>  <ASA_positive>
799.30

>  <ASA_negative>
273.86

>  <ASA_hydrophobic>
988.91

>  <ASA_polar>
84.24

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
145.48

>  <resonant_structures>
1

>  <number_of_bonds>
89

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
6

>  <chain_bonds>
27

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
89

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
27

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
176.15

>  <maximal_proj_radius>
19.27

>  <minimal_proj_area>
61.45

>  <minimal_proj_radius>
6.23

$$$$
76617
  Mrv0541 05091615492D          

 23 23  0  0  0  0            999 V2000
    4.5080   -5.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000697

>  <SMILES>
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18.22-23H.2-15H2.1H3

>  <INCHI_KEY>
InChIKey=KVVSCMOUFCNCGX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.20707423185335

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
320.271530396

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H36O2

>  <JCHEM_IUPAC>
5-pentadecylbenzene-1.3-diol

>  <ALOGPS_LOGP>
8.18

>  <JCHEM_LOGP>
8.103497872

>  <ALOGPS_LOGS>
-5.92

>  <JCHEM_MASS>
320.5093

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
99.475

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
3.83e-04 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
cardol

>  <IUPAC_name>
5-pentadecylbenzene-1.3-diol

>  <mass>
320.51

>  <empirical_formula>
C21H36O2

>  <atomic_composition_%w>
C (78.69%) - H (11.32%) - O (9.98%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
22.56

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
8.10

>  <topological_PSA>
40.46

>  <molecular_polarizability>
39.12

>  <molecular_polarizability_avg>
42.21

>  <rotatable_bonds>
14

>  <SMILES_format>
CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	8.10
1.00	8.10
2.00	8.10
3.00	8.10
4.00	8.10
5.00	8.10
6.00	8.10
7.00	8.10
8.00	8.08
9.00	7.94
10.00	7.33
11.00	6.15
12.00	4.83
13.00	3.98
14.00	3.70

>  <Balaba_index>
1.70

>  <Harary_index>
67.80

>  <hyper_Wiener_index>
10120

>  <Platt_index>
52

>  <Randic_index>
11.22

>  <Szeged_index>
2048

>  <Wiener_index>
1806

>  <Wiener_polarity>
24

>  <vdwaals_surface_area>
618.60

>  <Accessible_Surface_Area>
746.03

>  <ASA_positive>
545.44

>  <ASA_negative>
200.59

>  <ASA_hydrophobic>
661.86

>  <ASA_polar>
84.16

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
99.48

>  <resonant_structures>
1

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
6

>  <chain_bonds>
17

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
59

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
17

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
118.08

>  <maximal_proj_radius>
12.86

>  <minimal_proj_area>
50.38

>  <minimal_proj_radius>
4.64

$$$$
PE000698
  Mrv0541 05091615502D          

 31 31  0  0  0  0            999 V2000
   -4.2429    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0994    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 31 11  1  0  0  0  0
 11 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 12 31  1  0  0  0  0
 10 13  1  0  0  0  0
M  STY  1   1 MUL
M  SAL   1 15  11  31  30  29  28  27  26  25  24  23  22  21  20  19  18
M  SAL   1  5  17  16  15  14  13
M  SPA   1  1  11
M  SDI   1  4   -2.2099   -1.0386   -2.2099    1.2154
M  SDI   1  4   -0.9724    1.2154   -0.9724   -1.0386
M  SBL   1  2  30  31
M  SMT   1 20
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000698

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26.30-31H.2-21H2.1H3/b23-22+

>  <INCHI_KEY>
InChIKey=MCDSNVQSEUOTPK-GHVJWSGMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.77176908247516

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
430.381080844

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H50O2

>  <JCHEM_IUPAC>
5-[(1E)-tricos-1-en-1-yl]benzene-1.3-diol

>  <ALOGPS_LOGP>
10.26

>  <JCHEM_LOGP>
11.380825535333337

>  <ALOGPS_LOGS>
-7.04

>  <JCHEM_MASS>
430.7061

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.621080173126343

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.17055910585695

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.677636669635306

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
137.3996

>  <JCHEM_ROTATABLE_BOND_COUNT>
21

>  <ALOGPS_SOLUBILITY>
3.97e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-tricos-1-en-1-yl]benzene-1.3-diol

>  <IUPAC_name>
5-[(1E)-tricos-1-en-1-yl]benzene-1.3-diol

>  <mass>
430.71

>  <empirical_formula>
C29H50O2

>  <atomic_composition_%w>
C (80.87%) - H (11.7%) - O (7.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
24.92

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
11.38

>  <topological_PSA>
40.46

>  <molecular_polarizability>
53.81

>  <molecular_polarizability_avg>
58.77

>  <rotatable_bonds>
21

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

>  <logD>
0.00	11.38
1.00	11.38
2.00	11.38
3.00	11.38
4.00	11.38
5.00	11.38
6.00	11.38
7.00	11.38
8.00	11.35
9.00	11.15
10.00	10.43
11.00	9.17
12.00	7.92
13.00	7.19
14.00	6.99

>  <Balaba_index>
1.63

>  <Harary_index>
98.95

>  <hyper_Wiener_index>
35898

>  <Platt_index>
68

>  <Randic_index>
15.22

>  <Szeged_index>
4984

>  <Wiener_index>
4638

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
833.66

>  <Accessible_Surface_Area>
986.54

>  <ASA_positive>
725.25

>  <ASA_negative>
261.28

>  <ASA_hydrophobic>
901.49

>  <ASA_polar>
85.05

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.45
10.00	-1.19
11.00	-1.81
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.01
8.00	4.06
9.00	4.42
10.00	5.07
11.00	5.70
12.00	5.96
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.58
10.00	0.93
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
137.40

>  <resonant_structures>
1

>  <number_of_bonds>
81

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
6

>  <chain_bonds>
25

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
81

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
160.90

>  <maximal_proj_radius>
17.54

>  <minimal_proj_area>
42.85

>  <minimal_proj_radius>
4.44

$$$$
155462
  Mrv0541 05091615512D          

 31 31  0  0  0  0            999 V2000
    4.5080   -7.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    8.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -7.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -7.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -7.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000699

>  <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26.30-31H.2-23H2.1H3

>  <INCHI_KEY>
InChIKey=OHTBGMREZYLZQD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.41288494406872

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
432.396730908

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C29H52O2

>  <JCHEM_IUPAC>
5-tricosylbenzene-1.3-diol

>  <ALOGPS_LOGP>
10.15

>  <JCHEM_LOGP>
11.660047192

>  <ALOGPS_LOGS>
-7.11

>  <JCHEM_MASS>
432.722

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.811350807010252

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
136.283

>  <JCHEM_ROTATABLE_BOND_COUNT>
22

>  <ALOGPS_SOLUBILITY>
3.35e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-tricosylbenzene-1.3-diol

>  <IUPAC_name>
5-tricosylbenzene-1.3-diol

>  <mass>
432.72

>  <empirical_formula>
C29H52O2

>  <atomic_composition_%w>
C (80.49%) - H (12.11%) - O (7.39%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.72

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
11.66

>  <topological_PSA>
40.46

>  <molecular_polarizability>
53.89

>  <molecular_polarizability_avg>
59.41

>  <rotatable_bonds>
22

>  <SMILES_format>
CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

>  <logD>
0.00	11.66
1.00	11.66
2.00	11.66
3.00	11.66
4.00	11.66
5.00	11.66
6.00	11.66
7.00	11.66
8.00	11.64
9.00	11.50
10.00	10.89
11.00	9.71
12.00	8.39
13.00	7.54
14.00	7.26

>  <Balaba_index>
1.63

>  <Harary_index>
98.95

>  <hyper_Wiener_index>
35898

>  <Platt_index>
68

>  <Randic_index>
15.22

>  <Szeged_index>
4984

>  <Wiener_index>
4638

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
865.70

>  <Accessible_Surface_Area>
1012.66

>  <ASA_positive>
752.32

>  <ASA_negative>
260.34

>  <ASA_hydrophobic>
928.81

>  <ASA_polar>
83.85

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.33
10.00	-1.05
11.00	-1.73
12.00	-1.97
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.04
9.00	4.31
10.00	4.95
11.00	5.59
12.00	5.94
13.00	5.99
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.96
9.00	1.69
10.00	1.05
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
136.28

>  <resonant_structures>
1

>  <number_of_bonds>
83

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
6

>  <chain_bonds>
25

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
83

>  <aliphatic_atoms>
25

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
164.56

>  <maximal_proj_radius>
18.01

>  <minimal_proj_area>
65.26

>  <minimal_proj_radius>
6.65

$$$$
340
  Mrv0541 05091615522D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000703

>  <SMILES>
CC1=C(O)C(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4.8-9H.1H3

>  <INCHI_KEY>
InChIKey=PGSWEKYNAOWQDF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.727115215707046

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
124.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H8O2

>  <JCHEM_IUPAC>
3-methylbenzene-1.2-diol

>  <ALOGPS_LOGP>
1.03

>  <JCHEM_LOGP>
1.8795365619999997

>  <ALOGPS_LOGS>
-0.53

>  <JCHEM_MASS>
124.1372

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.04231581149143

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.594384881130571

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.26938194286343

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
35.061

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.67e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-methyl-benzene-1.2-diol

>  <IUPAC_name>
3-methylbenzene-1.2-diol

>  <mass>
124.14

>  <empirical_formula>
C7H8O2

>  <atomic_composition_%w>
C (67.73%) - H (6.5%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
40.34

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.88

>  <topological_PSA>
40.46

>  <molecular_polarizability>
13.30

>  <molecular_polarizability_avg>
12.73

>  <rotatable_bonds>
0

>  <SMILES_format>
CC1=C(O)C(O)=CC=C1

>  <logD>
0.00	1.88
1.00	1.88
2.00	1.88
3.00	1.88
4.00	1.88
5.00	1.88
6.00	1.88
7.00	1.88
8.00	1.87
9.00	1.78
10.00	1.34
11.00	0.52
12.00	-0.15
13.00	-0.58
14.00	-1.30

>  <Balaba_index>
2.15

>  <Harary_index>
19.67

>  <hyper_Wiener_index>
151

>  <Platt_index>
24

>  <Randic_index>
4.22

>  <Szeged_index>
140

>  <Wiener_index>
82

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
189.84

>  <Accessible_Surface_Area>
289.73

>  <ASA_positive>
207.96

>  <ASA_negative>
81.77

>  <ASA_hydrophobic>
216.83

>  <ASA_polar>
72.90

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.72
11.00	-0.98
12.00	-1.12
13.00	-1.59
14.00	-1.93

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.02
9.00	4.20
10.00	4.72
11.00	4.97
12.00	5.08
13.00	5.48
14.00	5.90

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.80
10.00	1.28
11.00	1.03
12.00	0.92
13.00	0.52
14.00	0.10

>  <refractivity>
35.06

>  <resonant_structures>
1

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
44.65

>  <maximal_proj_radius>
4.23

>  <minimal_proj_area>
22.90

>  <minimal_proj_radius>
3.92

$$$$
9958
  Mrv0541 05091615532D          

  9  9  0  0  0  0            999 V2000
    3.5220    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000704

>  <SMILES>
CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4.8-9H.1H3

>  <INCHI_KEY>
InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.819750769411579

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
124.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H8O2

>  <JCHEM_IUPAC>
4-methylbenzene-1.2-diol

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.8795365619999997

>  <ALOGPS_LOGS>
-0.52

>  <JCHEM_MASS>
124.1372

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.01183434905554

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.552176595160123

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.244242730605078

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
35.061

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.79e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1.2-benzenediol

>  <IUPAC_name>
4-methylbenzene-1.2-diol

>  <mass>
124.14

>  <empirical_formula>
C7H8O2

>  <atomic_composition_%w>
C (67.73%) - H (6.5%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
38.77

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
1.88

>  <topological_PSA>
40.46

>  <molecular_polarizability>
13.30

>  <molecular_polarizability_avg>
12.82

>  <rotatable_bonds>
0

>  <SMILES_format>
CC1=CC(O)=C(O)C=C1

>  <logD>
0.00	1.88
1.00	1.88
2.00	1.88
3.00	1.88
4.00	1.88
5.00	1.88
6.00	1.88
7.00	1.88
8.00	1.87
9.00	1.77
10.00	1.31
11.00	0.48
12.00	-0.17
13.00	-0.59
14.00	-1.33

>  <Balaba_index>
2.09

>  <Harary_index>
19.53

>  <hyper_Wiener_index>
160

>  <Platt_index>
24

>  <Randic_index>
4.20

>  <Szeged_index>
144

>  <Wiener_index>
84

>  <Wiener_polarity>
10

>  <vdwaals_surface_area>
190.10

>  <Accessible_Surface_Area>
296.53

>  <ASA_positive>
186.33

>  <ASA_negative>
110.20

>  <ASA_hydrophobic>
215.83

>  <ASA_polar>
80.70

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.22
10.00	-0.74
11.00	-0.98
12.00	-1.13
13.00	-1.60
14.00	-1.94

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.03
9.00	4.22
10.00	4.74
11.00	4.98
12.00	5.09
13.00	5.49
14.00	5.91

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.78
10.00	1.26
11.00	1.02
12.00	0.91
13.00	0.51
14.00	0.09

>  <refractivity>
35.06

>  <resonant_structures>
1

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
44.66

>  <maximal_proj_radius>
4.44

>  <minimal_proj_area>
23.23

>  <minimal_proj_radius>
3.55

$$$$
70761
  Mrv0541 05091615542D          

 10 10  0  0  0  0            999 V2000
    3.5220    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000705

>  <SMILES>
CCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5.9-10H.2H2.1H3

>  <INCHI_KEY>
InChIKey=HFLGBNBLMBSXEM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.742903229457546

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O2

>  <JCHEM_IUPAC>
4-ethylbenzene-1.2-diol

>  <ALOGPS_LOGP>
1.74

>  <JCHEM_LOGP>
2.3241052269999996

>  <ALOGPS_LOGS>
-1.08

>  <JCHEM_MASS>
138.1638

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.978338500943039

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.523667549735649

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.247834647828772

>  <JCHEM_POLAR_SURFACE_AREA>
40.46

>  <JCHEM_REFRACTIVITY>
39.662

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.15e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-ethylbenzene-1.2-diol

>  <IUPAC_name>
4-ethylbenzene-1.2-diol

>  <mass>
138.16

>  <empirical_formula>
C8H10O2

>  <atomic_composition_%w>
C (69.54%) - H (7.3%) - O (23.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
38.15

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
2

>  <logP>
2.32

>  <topological_PSA>
40.46

>  <molecular_polarizability>
15.14

>  <molecular_polarizability_avg>
14.74

>  <rotatable_bonds>
1

>  <SMILES_format>
CCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.32
1.00	2.32
2.00	2.32
3.00	2.32
4.00	2.32
5.00	2.32
6.00	2.32
7.00	2.32
8.00	2.31
9.00	2.21
10.00	1.73
11.00	0.90
12.00	0.26
13.00	-0.16
14.00	-0.91

>  <Balaba_index>
2.33

>  <Harary_index>
22.77

>  <hyper_Wiener_index>
247

>  <Platt_index>
26

>  <Randic_index>
4.74

>  <Szeged_index>
191

>  <Wiener_index>
117

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
220.52

>  <Accessible_Surface_Area>
319.82

>  <ASA_positive>
220.88

>  <ASA_negative>
98.94

>  <ASA_hydrophobic>
239.87

>  <ASA_polar>
79.95

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.23
10.00	-0.75
11.00	-0.98
12.00	-1.14
13.00	-1.62
14.00	-1.94

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.03
9.00	4.23
10.00	4.75
11.00	4.98
12.00	5.09
13.00	5.51
14.00	5.91

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.77
10.00	1.25
11.00	1.02
12.00	0.91
13.00	0.49
14.00	0.09

>  <refractivity>
39.66

>  <resonant_structures>
1

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;1;1;1;0;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
47.65

>  <maximal_proj_radius>
5.08

>  <minimal_proj_area>
26.27

>  <minimal_proj_radius>
3.53

$$$$
62453
  Mrv0541 05091615552D          

  9  9  0  0  0  0            999 V2000
    2.3645   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000706

>  <SMILES>
OC1=CC=C(C=C)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6.9H.1H2

>  <INCHI_KEY>
InChIKey=FUGYGGDSWSUORM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.148942704953267

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
120.057514878

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O

>  <JCHEM_IUPAC>
4-ethenylphenol

>  <ALOGPS_LOGP>
2.07

>  <JCHEM_LOGP>
2.4063825623333335

>  <ALOGPS_LOGS>
-1.16

>  <JCHEM_MASS>
120.1485

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.564744411272942

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.945492538502283

>  <JCHEM_POLAR_SURFACE_AREA>
20.23

>  <JCHEM_REFRACTIVITY>
37.7252

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
8.40e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-vinylphenol

>  <IUPAC_name>
4-ethenylphenol

>  <mass>
120.15

>  <empirical_formula>
C8H8O

>  <atomic_composition_%w>
C (79.97%) - H (6.71%) - O (13.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
37.76

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
1

>  <logP>
2.41

>  <topological_PSA>
20.23

>  <molecular_polarizability>
14.47

>  <molecular_polarizability_avg>
13.15

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C)C=C1

>  <logD>
0.00	2.41
1.00	2.41
2.00	2.41
3.00	2.41
4.00	2.41
5.00	2.41
6.00	2.41
7.00	2.41
8.00	2.39
9.00	2.30
10.00	1.84
11.00	1.02
12.00	0.38
13.00	0.19
14.00	0.17

>  <Balaba_index>
1.94

>  <Harary_index>
19.07

>  <hyper_Wiener_index>
187

>  <Platt_index>
22

>  <Randic_index>
4.33

>  <Szeged_index>
150

>  <Wiener_index>
90

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
179.22

>  <Accessible_Surface_Area>
277.42

>  <ASA_positive>
209.28

>  <ASA_negative>
68.13

>  <ASA_hydrophobic>
222.94

>  <ASA_polar>
54.47

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.21
10.00	-0.73
11.00	-0.96
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.03
9.00	2.21
10.00	2.73
11.00	2.96
12.00	3.00
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.79
10.00	0.27
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
37.73

>  <resonant_structures>
2

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
46.72

>  <maximal_proj_radius>
5.11

>  <minimal_proj_area>
21.45

>  <minimal_proj_radius>
3.53

$$$$
31242
  Mrv0541 05091615562D          

  9  9  0  0  0  0            999 V2000
    2.3645   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000707

>  <SMILES>
CCC1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6.9H.2H2.1H3

>  <INCHI_KEY>
InChIKey=HXDOZKJGKXYMEW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.851651499457734

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
122.073164942

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O

>  <JCHEM_IUPAC>
4-ethylphenol

>  <ALOGPS_LOGP>
2.54

>  <JCHEM_LOGP>
2.627670548666667

>  <ALOGPS_LOGS>
-1.30

>  <JCHEM_MASS>
122.1644

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.319334469148892

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.439522161866621

>  <JCHEM_POLAR_SURFACE_AREA>
20.23

>  <JCHEM_REFRACTIVITY>
37.6811

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-ethylphenol

>  <IUPAC_name>
4-ethylphenol

>  <mass>
122.16

>  <empirical_formula>
C8H10O

>  <atomic_composition_%w>
C (78.65%) - H (8.25%) - O (13.1%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.47

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
1

>  <logP>
2.63

>  <topological_PSA>
20.23

>  <molecular_polarizability>
14.55

>  <molecular_polarizability_avg>
13.85

>  <rotatable_bonds>
1

>  <SMILES_format>
CCC1=CC=C(O)C=C1

>  <logD>
0.00	2.63
1.00	2.63
2.00	2.63
3.00	2.63
4.00	2.63
5.00	2.63
6.00	2.63
7.00	2.63
8.00	2.63
9.00	2.61
10.00	2.46
11.00	1.88
12.00	1.04
13.00	0.51
14.00	0.38

>  <Balaba_index>
1.94

>  <Harary_index>
19.07

>  <hyper_Wiener_index>
187

>  <Platt_index>
22

>  <Randic_index>
4.33

>  <Szeged_index>
150

>  <Wiener_index>
90

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
209.68

>  <Accessible_Surface_Area>
313.89

>  <ASA_positive>
207.19

>  <ASA_negative>
106.69

>  <ASA_hydrophobic>
269.93

>  <ASA_polar>
43.96

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.05
10.00	-0.32
11.00	-0.83
12.00	-0.98
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.05
10.00	2.32
11.00	2.83
12.00	2.98
13.00	3.00
14.00	3.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	0.95
10.00	0.68
11.00	0.17
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
37.68

>  <resonant_structures>
1

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;0;1;1;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
45.44

>  <maximal_proj_radius>
5.03

>  <minimal_proj_area>
25.40

>  <minimal_proj_radius>
3.38

$$$$
91559
  Mrv0541 05091615572D          

 39 42  0  0  1  0            999 V2000
    4.2365   -2.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -4.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -1.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -0.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    4.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    3.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    3.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    2.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -0.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -4.1215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -3.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9276   -0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4461   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4078    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2150    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    4.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2786    3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20  2  1  6  0  0  0
  2 26  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 18  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 38  1  0  0  0  0
 11 38  2  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 30  1  0  0  0  0
 15 35  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  2  3  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 36  2  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  1  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000708

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3N(C=CC4=CC(=N[C@@H](C4)C(O)=O)C(O)=O)[C@@H](CC3=C2)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3.6-7.12.14.17-20.24.27-31H.4-5.8H2.(H.32.33)(H.34.35)(H.36.37)/b2-1+/t12-.14-.17+.18+.19-.20+.24+/m0/s1

>  <INCHI_KEY>
InChIKey=CTMLKIKAUFEMLE-FTNGGYTGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.75593165280361

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
550.143488928

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H26N2O13

>  <JCHEM_IUPAC>
(2S)-4-{2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1H-indol-1-yl]ethenyl}-2.3-dihydropyridine-2.6-dicarboxylic acid

>  <ALOGPS_LOGP>
-0.38

>  <JCHEM_LOGP>
-0.6207272789999998

>  <ALOGPS_LOGS>
-2.72

>  <JCHEM_MASS>
550.4688

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.3953001378454997

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9533478598841456

>  <JCHEM_PKA_STRONGEST_BASIC>
2.2488332110015534

>  <JCHEM_POLAR_SURFACE_AREA>
247.10999999999996

>  <JCHEM_REFRACTIVITY>
127.73879999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydroindol-1-yl]ethenyl}-2.3-dihydropyridine-2.6-dicarboxylic acid

>  <IUPAC_name>
(2S)-4-{2-[(2S)-2-carboxy-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1H-indol-1-yl]ethenyl}-2.3-dihydropyridine-2.6-dicarboxylic acid

>  <mass>
550.47

>  <empirical_formula>
C24H26N2O13

>  <atomic_composition_%w>
C (52.37%) - H (4.76%) - N (5.09%) - O (37.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
332.68

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-1.47

>  <topological_PSA>
247.11

>  <molecular_polarizability>
49.15

>  <molecular_polarizability_avg>
52.44

>  <rotatable_bonds>
8

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)N(C=CC2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@@H](C3)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-3.20
1.00	-2.28
2.00	-1.47
3.00	-1.44
4.00	-2.87
5.00	-5.47
6.00	-8.26
7.00	-10.34
8.00	-11.09
9.00	-11.25
10.00	-11.56
11.00	-12.33
12.00	-13.22
13.00	-14.14
14.00	-15.39

>  <Balaba_index>
1.33

>  <Harary_index>
173.37

>  <hyper_Wiener_index>
28246

>  <Platt_index>
124

>  <Randic_index>
18.40

>  <Szeged_index>
7967

>  <Wiener_index>
5321

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
661.20

>  <Accessible_Surface_Area>
663.02

>  <ASA_positive>
425.05

>  <ASA_negative>
237.96

>  <ASA_hydrophobic>
291.32

>  <ASA_polar>
371.70

>  <charge_distribution>
0.00	1.00
1.00	0.98
2.00	0.78
3.00	-0.17
4.00	-1.44
5.00	-1.92
6.00	-1.99
7.00	-2.01
8.00	-2.11
9.00	-2.62
10.00	-3.48
11.00	-3.99
12.00	-4.46
13.00	-5.38
14.00	-6.29

>  <isoelectric_point>
2.86

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	27.01
1.00	27.05
2.00	27.43
3.00	28.63
4.00	30.18
5.00	30.88
6.00	30.99
7.00	31.00
8.00	31.01
9.00	31.11
10.00	31.57
11.00	31.98
12.00	32.35
13.00	32.95
14.00	33.54

>  <H_bonds_donor_avg_multiplicity>
0.00	8.99
1.00	8.95
2.00	8.57
3.00	7.37
4.00	5.82
5.00	5.12
6.00	5.01
7.00	5.00
8.00	4.99
9.00	4.89
10.00	4.43
11.00	4.02
12.00	3.65
13.00	3.05
14.00	2.46

>  <refractivity>
127.74

>  <resonant_structures>
200

>  <number_of_bonds>
68

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
36

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
65

>  <aliphatic_atoms>
33

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
4

>  <C_rings>
1

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;2;2;0;1;1;1;1;0;0;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
135.07

>  <maximal_proj_radius>
10.25

>  <minimal_proj_area>
72.16

>  <minimal_proj_radius>
5.91

$$$$
6325438
  Mrv0541 05091615582D          

 39 42  0  0  1  0            999 V2000
    4.2365   -2.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651   -1.3139    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1651    0.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767    4.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1878    2.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    0.0645    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2786    3.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -3.8994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -2.6620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -3.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.2495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9276   -0.5995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4461   -1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7526   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    3.2013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5733    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6369    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20  2  1  6  0  0  0
  2 26  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  1  0  0  0
 18  5  1  1  0  0  0
  6 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 31  2  0  0  0  0
 10 38  1  0  0  0  0
 11 38  2  0  0  0  0
 12 39  1  0  0  0  0
 13 39  2  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 30  2  0  0  0  0
 15 35  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
 21 31  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 38  1  6  0  0  0
 36 37  2  0  0  0  0
 37 39  1  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000709

>  <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3.6-7.12.14.17-20.24.27.29-31H.4-5.8H2.(H4.28.32.33.34.35.36.37)/t12-.14+.17-.18-.19+.20-.24-/m1/s1

>  <INCHI_KEY>
InChIKey=DHHFDKNIEVKVKS-RYGANQNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.47548870943093

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
550.143488928

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H26N2O13

>  <JCHEM_IUPAC>
(1E.2S)-1-{2-[(2R.4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1H-1$l^{5}-indol-1-ylium-2-carboxylate

>  <ALOGPS_LOGP>
0.21

>  <JCHEM_LOGP>
-5.378662464471747

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
550.4688

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.1284583316632983

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.4553895880973071

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880728

>  <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

>  <JCHEM_REFRACTIVITY>
149.70579999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.00e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1E.2S)-1-{2-[(2R.4E)-2.6-dicarboxy-2.3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1H-1$l^{5}-indol-1-ylium-2-carboxylate

>  <IUPAC_name>
(1E.2S)-1-{2-[(2R.4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2.3-dihydro-1H-1??-indol-1-ylium-2-carboxylate

>  <mass>
550.47

>  <empirical_formula>
C24H26N2O13

>  <atomic_composition_%w>
C (52.37%) - H (4.76%) - N (5.09%) - O (37.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
271.39

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
8

>  <logP>
-5.38

>  <topological_PSA>
249.38

>  <molecular_polarizability>
49.27

>  <molecular_polarizability_avg>
52.48

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O

>  <logD>
0.00	-5.31
1.00	-5.02
2.00	-4.72
3.00	-4.88
4.00	-5.92
5.00	-7.70
6.00	-9.60
7.00	-11.07
8.00	-11.71
9.00	-12.30
10.00	-13.10
11.00	-13.60
12.00	-13.90
13.00	-14.74
14.00	-16.38

>  <Balaba_index>
1.33

>  <Harary_index>
173.37

>  <hyper_Wiener_index>
28246

>  <Platt_index>
124

>  <Randic_index>
18.40

>  <Szeged_index>
7967

>  <Wiener_index>
5321

>  <Wiener_polarity>
69

>  <vdwaals_surface_area>
661.59

>  <Accessible_Surface_Area>
650.80

>  <ASA_positive>
420.90

>  <ASA_negative>
229.90

>  <ASA_hydrophobic>
300.36

>  <ASA_polar>
350.44

>  <charge_distribution>
0.00	1.97
1.00	1.73
2.00	1.14
3.00	0.46
4.00	-0.50
5.00	-0.93
6.00	-1.00
7.00	-1.03
8.00	-1.27
9.00	-1.82
10.00	-2.28
11.00	-2.88
12.00	-3.45
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
3.46

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	27.03
1.00	27.26
2.00	27.85
3.00	28.50
4.00	29.54
5.00	29.94
6.00	30.00
7.00	30.03
8.00	30.26
9.00	30.78
10.00	30.98
11.00	31.06
12.00	31.42
13.00	32.27
14.00	33.01

>  <H_bonds_donor_avg_multiplicity>
0.00	8.97
1.00	8.74
2.00	8.15
3.00	7.50
4.00	6.46
5.00	6.06
6.00	6.00
7.00	5.97
8.00	5.74
9.00	5.22
10.00	5.02
11.00	4.94
12.00	4.58
13.00	3.73
14.00	2.99

>  <refractivity>
149.71

>  <resonant_structures>
130

>  <number_of_bonds>
68

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
36

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
65

>  <aliphatic_atoms>
33

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
4

>  <C_rings>
1

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;2;2;0;1;1;1;1;0;0;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
139.50

>  <maximal_proj_radius>
10.39

>  <minimal_proj_area>
64.34

>  <minimal_proj_radius>
5.63

$$$$
6324770
  Mrv0541 05091615592D          

 28 30  0  0  1  0            999 V2000
    6.2931   -2.8360    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2931   -1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046    3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410    2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3158    0.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0211    2.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.4576    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4065    1.8493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.1215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5741   -2.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    1.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8939    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7012    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  1  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2   1  -1   9   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000710

>  <SMILES>
OC(=O)[C@@H]1C\C(=C/C=[N+]2\[C@@H](CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3.6-7.11.13H.4-5H2.(H5.21.22.23.24.25.26.27.28)/t11-.13-/m0/s1

>  <INCHI_KEY>
InChIKey=XHJKHSXHWJCBLX-AAEUAGOBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.01113103518118

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
388.090665498

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16N2O8

>  <JCHEM_IUPAC>
(1E.2S)-1-{2-[(2S.4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-5.6-dihydroxy-2.3-dihydro-1H-1$l^{5}-indol-1-ylium-2-carboxylate

>  <ALOGPS_LOGP>
0.49

>  <JCHEM_LOGP>
-2.84317145501254

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
388.3282

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
3.1406626467884036

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.548146366499302

>  <JCHEM_PKA_STRONGEST_BASIC>
0.05647266614485513

>  <JCHEM_POLAR_SURFACE_AREA>
170.23

>  <JCHEM_REFRACTIVITY>
117.56139999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
5.19e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
bethanidine

>  <IUPAC_name>
(1E.2S)-1-{2-[(2S.4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-5.6-dihydroxy-2.3-dihydro-1H-1??-indol-1-ylium-2-carboxylate

>  <mass>
388.33

>  <empirical_formula>
C18H16N2O8

>  <atomic_composition_%w>
C (55.67%) - H (4.15%) - N (7.21%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
138.90

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-2.84

>  <topological_PSA>
170.23

>  <molecular_polarizability>
35.48

>  <molecular_polarizability_avg>
37.01

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)[C@@H]1C\C(=C/C=[N+]2\[C@@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O

>  <logD>
0.00	-3.40
1.00	-2.84
2.00	-2.48
3.00	-2.61
4.00	-3.63
5.00	-5.40
6.00	-7.30
7.00	-8.81
8.00	-9.58
9.00	-10.35
10.00	-11.11
11.00	-11.53
12.00	-12.10
13.00	-12.90
14.00	-13.38

>  <Balaba_index>
1.54

>  <Harary_index>
108.38

>  <hyper_Wiener_index>
8229

>  <Platt_index>
88

>  <Randic_index>
13.17

>  <Szeged_index>
2926

>  <Wiener_index>
2055

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
454.32

>  <Accessible_Surface_Area>
498.19

>  <ASA_positive>
298.84

>  <ASA_negative>
199.35

>  <ASA_hydrophobic>
222.70

>  <ASA_polar>
275.49

>  <charge_distribution>
0.00	1.97
1.00	1.76
2.00	1.17
3.00	0.47
4.00	-0.49
5.00	-0.93
6.00	-1.00
7.00	-1.08
8.00	-1.47
9.00	-1.95
10.00	-2.37
11.00	-3.21
12.00	-3.84
13.00	-3.98
14.00	-4.00

>  <isoelectric_point>
3.48

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.49
1.00	17.12
2.00	17.80
3.00	18.49
4.00	19.52
5.00	19.94
6.00	20.00
7.00	20.08
8.00	20.47
9.00	20.90
10.00	21.03
11.00	21.27
12.00	21.79
13.00	21.97
14.00	22.00

>  <H_bonds_donor_avg_multiplicity>
0.00	6.51
1.00	5.88
2.00	5.20
3.00	4.51
4.00	3.48
5.00	3.06
6.00	3.00
7.00	2.92
8.00	2.53
9.00	2.10
10.00	1.97
11.00	1.73
12.00	1.21
13.00	1.03
14.00	1.00

>  <refractivity>
117.56

>  <resonant_structures>
99

>  <number_of_bonds>
46

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
44

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
15

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;1;1;1;1;2;2;0;1;1;1;1;1;0;0;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
107.32

>  <maximal_proj_radius>
8.28

>  <minimal_proj_area>
50.29

>  <minimal_proj_radius>
5.21

$$$$
PE000711
  Mrv0541 05091616012D          

 28 30  0  0  0  0            999 V2000
   -3.3400   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.6079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -1.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000711

>  <SMILES>
OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3.6-7.11.13H.4-5H2.(H5.21.22.23.24.25.26.27.28)

>  <INCHI_KEY>
InChIKey=XHJKHSXHWJCBLX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
37.49443411876387

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
388.090665498

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16N2O8

>  <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-5.6-dihydroxy-2.3-dihydro-1H-1$l^{5}-indol-1-ylium-2-carboxylate

>  <ALOGPS_LOGP>
0.49

>  <JCHEM_LOGP>
-2.84317145501254

>  <ALOGPS_LOGS>
-3.93

>  <JCHEM_MASS>
388.3282

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

>  <JCHEM_PKA>
3.1406626467884036

>  <JCHEM_PKA_STRONGEST_ACIDIC>
1.548146366499302

>  <JCHEM_PKA_STRONGEST_BASIC>
0.05647266614485513

>  <JCHEM_POLAR_SURFACE_AREA>
170.23

>  <JCHEM_REFRACTIVITY>
117.56139999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
5.19e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2.6-dicarboxy-2.3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5.6-dihydroxy-2.3-dihydro-1H-1$l^{5}-indol-1-ylium-2-carboxylate

>  <IUPAC_name>
(1E)-1-{2-[(4E)-2.6-dicarboxy-1.2.3.4-tetrahydropyridin-4-ylidene]ethylidene}-5.6-dihydroxy-2.3-dihydro-1H-1??-indol-1-ylium-2-carboxylate

>  <mass>
388.33

>  <empirical_formula>
C18H16N2O8

>  <atomic_composition_%w>
C (55.67%) - H (4.15%) - N (7.21%) - O (32.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
137.74

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-2.84

>  <topological_PSA>
170.23

>  <molecular_polarizability>
35.48

>  <molecular_polarizability_avg>
37.49

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)C1C\C(=C/C=[N+]2\C(CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O

>  <logD>
0.00	-3.40
1.00	-2.84
2.00	-2.48
3.00	-2.61
4.00	-3.63
5.00	-5.40
6.00	-7.30
7.00	-8.81
8.00	-9.58
9.00	-10.35
10.00	-11.11
11.00	-11.53
12.00	-12.10
13.00	-12.90
14.00	-13.38

>  <Balaba_index>
1.54

>  <Harary_index>
108.38

>  <hyper_Wiener_index>
8229

>  <Platt_index>
88

>  <Randic_index>
13.17

>  <Szeged_index>
2926

>  <Wiener_index>
2055

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
455.34

>  <Accessible_Surface_Area>
517.38

>  <ASA_positive>
318.93

>  <ASA_negative>
198.45

>  <ASA_hydrophobic>
228.19

>  <ASA_polar>
289.19

>  <charge_distribution>
0.00	1.97
1.00	1.76
2.00	1.17
3.00	0.47
4.00	-0.49
5.00	-0.93
6.00	-1.00
7.00	-1.08
8.00	-1.47
9.00	-1.95
10.00	-2.37
11.00	-3.21
12.00	-3.84
13.00	-3.98
14.00	-4.00

>  <isoelectric_point>
3.48

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	16.49
1.00	17.12
2.00	17.80
3.00	18.49
4.00	19.52
5.00	19.94
6.00	20.00
7.00	20.08
8.00	20.47
9.00	20.90
10.00	21.03
11.00	21.27
12.00	21.79
13.00	21.97
14.00	22.00

>  <H_bonds_donor_avg_multiplicity>
0.00	6.51
1.00	5.88
2.00	5.20
3.00	4.51
4.00	3.48
5.00	3.06
6.00	3.00
7.00	2.92
8.00	2.53
9.00	2.10
10.00	1.97
11.00	1.73
12.00	1.21
13.00	1.03
14.00	1.00

>  <refractivity>
117.56

>  <resonant_structures>
99

>  <number_of_bonds>
46

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
44

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
15

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;2;1;1;0;0;0;0;1;1;2;1;0;0;1;1;1;0;0;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
109.50

>  <maximal_proj_radius>
8.25

>  <minimal_proj_area>
47.57

>  <minimal_proj_radius>
5.58

$$$$
1548943
  Mrv0541 05091616012D          

 22 22  0  0  0  0            999 V2000
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000712

>  <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6.8.10-12.14.20H.4-5.7.9.13H2.1-3H3.(H.19.21)/b8-6+

>  <INCHI_KEY>
InChIKey=YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.32071362065211

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
305.199093735

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H27NO3

>  <JCHEM_IUPAC>
(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

>  <ALOGPS_LOGP>
3.80

>  <JCHEM_LOGP>
3.7496695443333334

>  <ALOGPS_LOGS>
-4.56

>  <JCHEM_MASS>
305.4119

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.950140339612052

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.928691716239767

>  <JCHEM_PKA_STRONGEST_BASIC>
-0.5195533412013454

>  <JCHEM_POLAR_SURFACE_AREA>
58.56

>  <JCHEM_REFRACTIVITY>
90.31740000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
8.41e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
capsaicin

>  <IUPAC_name>
(6E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide

>  <mass>
305.41

>  <empirical_formula>
C18H27NO3

>  <atomic_composition_%w>
C (70.79%) - H (8.91%) - N (4.59%) - O (15.72%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
36.39

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.75

>  <topological_PSA>
58.56

>  <molecular_polarizability>
34.67

>  <molecular_polarizability_avg>
36.32

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1

>  <logD>
0.00	3.64
1.00	3.74
2.00	3.75
3.00	3.75
4.00	3.75
5.00	3.75
6.00	3.75
7.00	3.75
8.00	3.74
9.00	3.70
10.00	3.41
11.00	2.68
12.00	1.92
13.00	1.62
14.00	1.57

>  <Balaba_index>
2.02

>  <Harary_index>
66.80

>  <hyper_Wiener_index>
6722

>  <Platt_index>
54

>  <Randic_index>
10.52

>  <Szeged_index>
1675

>  <Wiener_index>
1411

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
518.38

>  <Accessible_Surface_Area>
663.52

>  <ASA_positive>
495.79

>  <ASA_negative>
167.74

>  <ASA_hydrophobic>
581.20

>  <ASA_polar>
82.33

>  <charge_distribution>
0.00	0.23
1.00	0.03
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.11
10.00	-0.54
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
4.70

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	5.77
1.00	5.97
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.11
10.00	6.54
11.00	6.92
12.00	6.99
13.00	7.00
14.00	7.02

>  <H_bonds_donor_avg_multiplicity>
0.00	2.23
1.00	2.03
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.46
11.00	1.08
12.00	1.01
13.00	1.00
14.00	0.99

>  <refractivity>
90.32

>  <resonant_structures>
3

>  <number_of_bonds>
49

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
49

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
101.50

>  <maximal_proj_radius>
10.39

>  <minimal_proj_area>
50.74

>  <minimal_proj_radius>
5.13

$$$$
969516
  Mrv0541 05091616022D          

 27 28  0  0  0  0            999 V2000
    8.7949    2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  4 18  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 16 24  2  0  0  0  0
 17 25  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000713

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12.24-25H.13H2.1-2H3/b7-3+.8-4+

>  <INCHI_KEY>
InChIKey=VFLDPWHFBUODDF-FCXRPNKRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.83261033776398

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
368.125988372

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O6

>  <JCHEM_IUPAC>
(1E.6E)-1.7-bis(4-hydroxy-3-methoxyphenyl)hepta-1.6-diene-3.5-dione

>  <ALOGPS_LOGP>
3.62

>  <JCHEM_LOGP>
4.1245245509999995

>  <ALOGPS_LOGS>
-4.81

>  <JCHEM_MASS>
368.3799

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.583124219322876

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.061334054864934

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.355207917811037

>  <JCHEM_POLAR_SURFACE_AREA>
93.06

>  <JCHEM_REFRACTIVITY>
103.8106

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
5.75e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
curcumin

>  <IUPAC_name>
(1E.6E)-1.7-bis(4-hydroxy-3-methoxyphenyl)hepta-1.6-diene-3.5-dione

>  <mass>
368.38

>  <empirical_formula>
C21H20O6

>  <atomic_composition_%w>
C (68.47%) - H (5.47%) - O (26.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
94.93

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
4.12

>  <topological_PSA>
93.06

>  <molecular_polarizability>
38.87

>  <molecular_polarizability_avg>
38.83

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=C1

>  <logD>
0.00	4.12
1.00	4.12
2.00	4.12
3.00	4.12
4.00	4.12
5.00	4.12
6.00	4.12
7.00	4.12
8.00	4.09
9.00	3.80
10.00	2.45
11.00	0.00
12.00	-2.10
13.00	-3.11
14.00	-3.38

>  <Balaba_index>
1.55

>  <Harary_index>
93.65

>  <hyper_Wiener_index>
11784

>  <Platt_index>
74

>  <Randic_index>
12.92

>  <Szeged_index>
3012

>  <Wiener_index>
2324

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
508.46

>  <Accessible_Surface_Area>
661.02

>  <ASA_positive>
502.85

>  <ASA_negative>
158.17

>  <ASA_hydrophobic>
510.97

>  <ASA_polar>
150.04

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.13
9.00	-0.90
10.00	-2.37
11.00	-2.92
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
2.17

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.06
9.00	12.46
10.00	13.47
11.00	13.93
12.00	13.99
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.54
10.00	0.53
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
103.81

>  <resonant_structures>
36

>  <number_of_bonds>
48

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
47

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;0;1;1;1;1;1;1;0;0;1;1;0;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
108.98

>  <maximal_proj_radius>
8.47

>  <minimal_proj_area>
58.27

>  <minimal_proj_radius>
5.66

$$$$
5469424
  Mrv0541 05091616032D          

 25 26  0  0  0  0            999 V2000
    2.3645   -3.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000714

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12.21.24H.13H2.1H3/b9-4+.10-5+

>  <INCHI_KEY>
InChIKey=HJTVQHVGMGKONQ-LUZURFALSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.0548334286269

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
338.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O5

>  <JCHEM_IUPAC>
(1E.6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <ALOGPS_LOGP>
3.54

>  <JCHEM_LOGP>
4.2821958166666665

>  <ALOGPS_LOGS>
-4.70

>  <JCHEM_MASS>
338.3539

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.442798697083019

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.837231925636592

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.477476498895879

>  <JCHEM_POLAR_SURFACE_AREA>
83.83

>  <JCHEM_REFRACTIVITY>
97.34740000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
6.73e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1E.6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <IUPAC_name>
(1E.6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <mass>
338.35

>  <empirical_formula>
C20H18O5

>  <atomic_composition_%w>
C (70.99%) - H (5.36%) - O (23.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.43

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
4.28

>  <topological_PSA>
83.83

>  <molecular_polarizability>
36.35

>  <molecular_polarizability_avg>
36.05

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)=C1

>  <logD>
0.00	4.28
1.00	4.28
2.00	4.28
3.00	4.28
4.00	4.28
5.00	4.28
6.00	4.28
7.00	4.28
8.00	4.22
9.00	3.80
10.00	2.25
11.00	-0.17
12.00	-2.07
13.00	-3.01
14.00	-3.27

>  <Balaba_index>
1.45

>  <Harary_index>
83.45

>  <hyper_Wiener_index>
9212

>  <Platt_index>
68

>  <Randic_index>
11.97

>  <Szeged_index>
2458

>  <Wiener_index>
1894

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
462.15

>  <Accessible_Surface_Area>
610.04

>  <ASA_positive>
450.55

>  <ASA_negative>
159.49

>  <ASA_hydrophobic>
462.55

>  <ASA_polar>
147.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.19
9.00	-1.02
10.00	-2.28
11.00	-2.89
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
2.07

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.01
8.00	10.11
9.00	10.70
10.00	11.63
11.00	11.95
12.00	11.99
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.89
9.00	1.30
10.00	0.37
11.00	0.05
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
97.35

>  <resonant_structures>
40

>  <number_of_bonds>
44

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;1;0;1;1;0;1;1;1;0;0;0;0;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
100.67

>  <maximal_proj_radius>
8.78

>  <minimal_proj_area>
56.33

>  <minimal_proj_radius>
5.26

$$$$
5315472
  Mrv0541 05091616042D          

 23 24  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 23  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000715

>  <SMILES>
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12.20-21H.13H2/b11-5+.12-6+

>  <INCHI_KEY>
InChIKey=PREBVFJICNPEKM-YDWXAUTNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.16643503418172

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
308.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H16O4

>  <JCHEM_IUPAC>
(1E.6E)-1.7-bis(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <ALOGPS_LOGP>
3.46

>  <JCHEM_LOGP>
4.439867082333333

>  <ALOGPS_LOGS>
-4.46

>  <JCHEM_MASS>
308.3279

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.241861075434462

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.690004821553735

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.648276198332676

>  <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

>  <JCHEM_REFRACTIVITY>
90.88420000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.06e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1E.6E)-1.7-bis(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <IUPAC_name>
(1E.6E)-1.7-bis(4-hydroxyphenyl)hepta-1.6-diene-3.5-dione

>  <mass>
308.33

>  <empirical_formula>
C19H16O4

>  <atomic_composition_%w>
C (74.01%) - H (5.23%) - O (20.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.40

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
4.44

>  <topological_PSA>
74.60

>  <molecular_polarizability>
33.83

>  <molecular_polarizability_avg>
33.18

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1=CC=C(\C=C\C(=O)CC(=O)\C=C\C2=CC=C(O)C=C2)C=C1

>  <logD>
0.00	4.44
1.00	4.44
2.00	4.44
3.00	4.44
4.00	4.44
5.00	4.44
6.00	4.44
7.00	4.43
8.00	4.36
9.00	3.81
10.00	2.05
11.00	-0.34
12.00	-2.04
13.00	-2.90
14.00	-3.17

>  <Balaba_index>
1.53

>  <Harary_index>
73.51

>  <hyper_Wiener_index>
7121

>  <Platt_index>
62

>  <Randic_index>
11.02

>  <Szeged_index>
1980

>  <Wiener_index>
1524

>  <Wiener_polarity>
28

>  <vdwaals_surface_area>
414.13

>  <Accessible_Surface_Area>
550.63

>  <ASA_positive>
390.08

>  <ASA_negative>
160.55

>  <ASA_hydrophobic>
411.98

>  <ASA_polar>
138.65

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.28
9.00	-1.31
10.00	-2.44
11.00	-2.92
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.96

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.02
8.00	8.17
9.00	8.94
10.00	9.78
11.00	9.97
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.98
8.00	1.83
9.00	1.06
10.00	0.22
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
90.88

>  <resonant_structures>
15

>  <number_of_bonds>
40

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;1;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
90.22

>  <maximal_proj_radius>
8.94

>  <minimal_proj_area>
51.67

>  <minimal_proj_radius>
5.16

$$$$
107982
  Mrv0541 05091616052D          

 22 22  0  0  0  0            999 V2000
    6.3799    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    4.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000716

>  <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12.14.20H.4-9.13H2.1-3H3.(H.19.21)

>  <INCHI_KEY>
InChIKey=XJQPQKLURWNAAH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.88333367954999

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
307.214743799

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H29NO3

>  <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide

>  <ALOGPS_LOGP>
4.56

>  <JCHEM_LOGP>
4.111591201

>  <ALOGPS_LOGS>
-4.33

>  <JCHEM_MASS>
307.4278

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.98481071509475

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869178304735

>  <JCHEM_PKA_STRONGEST_BASIC>
-0.5190927904790027

>  <JCHEM_POLAR_SURFACE_AREA>
58.56

>  <JCHEM_REFRACTIVITY>
89.20079999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
1.44e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
capsaicin

>  <IUPAC_name>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide

>  <mass>
307.43

>  <empirical_formula>
C18H29NO3

>  <atomic_composition_%w>
C (70.32%) - H (9.51%) - N (4.56%) - O (15.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
19.57

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
4.11

>  <topological_PSA>
58.56

>  <molecular_polarizability>
34.91

>  <molecular_polarizability_avg>
36.88

>  <rotatable_bonds>
10

>  <SMILES_format>
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1

>  <logD>
0.00	4.00
1.00	4.10
2.00	4.11
3.00	4.11
4.00	4.11
5.00	4.11
6.00	4.11
7.00	4.11
8.00	4.11
9.00	4.06
10.00	3.78
11.00	3.04
12.00	2.29
13.00	1.98
14.00	1.93

>  <Balaba_index>
2.02

>  <Harary_index>
66.80

>  <hyper_Wiener_index>
6722

>  <Platt_index>
54

>  <Randic_index>
10.52

>  <Szeged_index>
1675

>  <Wiener_index>
1411

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
547.34

>  <Accessible_Surface_Area>
668.16

>  <ASA_positive>
499.38

>  <ASA_negative>
168.78

>  <ASA_hydrophobic>
585.85

>  <ASA_polar>
82.31

>  <charge_distribution>
0.00	0.23
1.00	0.03
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.11
10.00	-0.54
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
4.70

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	5.77
1.00	5.97
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.11
10.00	6.54
11.00	6.92
12.00	6.99
13.00	7.00
14.00	7.02

>  <H_bonds_donor_avg_multiplicity>
0.00	2.23
1.00	2.03
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.46
11.00	1.08
12.00	1.01
13.00	1.00
14.00	0.99

>  <refractivity>
89.20

>  <resonant_structures>
3

>  <number_of_bonds>
51

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
6

>  <chain_bonds>
16

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
51

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
104.37

>  <maximal_proj_radius>
10.39

>  <minimal_proj_area>
52.24

>  <minimal_proj_radius>
5.14

$$$$
2355
  Mrv0541 05091616062D          

 16 18  0  0  0  0            999 V2000
    6.0576   -1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000717

>  <SMILES>
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

>  <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H.1H3

>  <INCHI_KEY>
InChIKey=BGEBZHIAGXMEMV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.877430641689372

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
216.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H8O4

>  <JCHEM_IUPAC>
5-methoxy-2H-furo[3.2-g]chromen-2-one

>  <ALOGPS_LOGP>
2.12

>  <JCHEM_LOGP>
1.7848117503333332

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
216.1895

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.812351127952312

>  <JCHEM_POLAR_SURFACE_AREA>
48.67

>  <JCHEM_REFRACTIVITY>
56.852900000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.48e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
bergapten

>  <IUPAC_name>
4-methoxy-7H-furo[3.2-g]chromen-7-one

>  <mass>
216.19

>  <empirical_formula>
C12H8O4

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.68

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
1.78

>  <topological_PSA>
48.67

>  <molecular_polarizability>
22.60

>  <molecular_polarizability_avg>
20.88

>  <rotatable_bonds>
1

>  <SMILES_format>
COC1=C2C=COC2=CC2=C1C=CC(=O)O2

>  <logD>
0.00	1.78
1.00	1.78
2.00	1.78
3.00	1.78
4.00	1.78
5.00	1.78
6.00	1.78
7.00	1.78
8.00	1.78
9.00	1.78
10.00	1.78
11.00	1.78
12.00	1.78
13.00	1.78
14.00	1.78

>  <Balaba_index>
1.59

>  <Harary_index>
50.38

>  <hyper_Wiener_index>
974

>  <Platt_index>
52

>  <Randic_index>
7.79

>  <Szeged_index>
748

>  <Wiener_index>
389

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
269.38

>  <Accessible_Surface_Area>
361.78

>  <ASA_positive>
266.67

>  <ASA_negative>
95.11

>  <ASA_hydrophobic>
265.82

>  <ASA_polar>
95.96

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
56.85

>  <resonant_structures>
200

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
15

>  <chain_bonds>
3

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
24

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
13

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
13

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;0;2;2;1;2;2;1;1;1;1;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
67.94

>  <maximal_proj_radius>
5.80

>  <minimal_proj_area>
30.08

>  <minimal_proj_radius>
4.68

$$$$
6199
  Mrv0541 05091616072D          

 14 16  0  0  0  0            999 V2000
    6.0576    0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000718

>  <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

>  <INCHI_KEY>
InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.096554392201426

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
186.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H6O3

>  <JCHEM_IUPAC>
2H-furo[3.2-g]chromen-2-one

>  <ALOGPS_LOGP>
2.15

>  <JCHEM_LOGP>
1.9424830159999997

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
186.1635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2142741724152892

>  <JCHEM_POLAR_SURFACE_AREA>
39.44

>  <JCHEM_REFRACTIVITY>
50.3897

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
1.34e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
psoralen

>  <IUPAC_name>
7H-furo[3.2-g]chromen-7-one

>  <mass>
186.16

>  <empirical_formula>
C11H6O3

>  <atomic_composition_%w>
C (70.97%) - H (3.25%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
87.87

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
1.94

>  <topological_PSA>
39.44

>  <molecular_polarizability>
20.07

>  <molecular_polarizability_avg>
18.10

>  <rotatable_bonds>
0

>  <SMILES_format>
O=C1OC2=C(C=C1)C=C1C=COC1=C2

>  <logD>
0.00	1.94
1.00	1.94
2.00	1.94
3.00	1.94
4.00	1.94
5.00	1.94
6.00	1.94
7.00	1.94
8.00	1.94
9.00	1.94
10.00	1.94
11.00	1.94
12.00	1.94
13.00	1.94
14.00	1.94

>  <Balaba_index>
1.70

>  <Harary_index>
40.95

>  <hyper_Wiener_index>
677

>  <Platt_index>
46

>  <Randic_index>
6.83

>  <Szeged_index>
561

>  <Wiener_index>
278

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
221.77

>  <Accessible_Surface_Area>
314.66

>  <ASA_positive>
213.51

>  <ASA_negative>
101.15

>  <ASA_hydrophobic>
231.10

>  <ASA_polar>
83.56

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
50.39

>  <resonant_structures>
200

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
1

>  <aromatic_bonds>
15

>  <chain_bonds>
1

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
20

>  <aliphatic_atoms>
1

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
13

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
1

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
13

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;2;2;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.60

>  <maximal_proj_radius>
5.90

>  <minimal_proj_area>
23.67

>  <minimal_proj_radius>
3.75

$$$$
4114
  Mrv0541 05091616082D          

 16 18  0  0  0  0            999 V2000
    6.0576    0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000719

>  <SMILES>
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H.1H3

>  <INCHI_KEY>
InChIKey=QXKHYNVANLEOEG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.978883414920787

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
216.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H8O4

>  <JCHEM_IUPAC>
9-methoxy-2H-furo[3.2-g]chromen-2-one

>  <ALOGPS_LOGP>
2.10

>  <JCHEM_LOGP>
1.7848117503333332

>  <ALOGPS_LOGS>
-3.12

>  <JCHEM_MASS>
216.1895

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.4541334773852497

>  <JCHEM_POLAR_SURFACE_AREA>
48.67

>  <JCHEM_REFRACTIVITY>
56.852900000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.64e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methoxsalen

>  <IUPAC_name>
9-methoxy-7H-furo[3.2-g]chromen-7-one

>  <mass>
216.19

>  <empirical_formula>
C12H8O4

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
109.04

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
1.78

>  <topological_PSA>
48.67

>  <molecular_polarizability>
22.60

>  <molecular_polarizability_avg>
20.98

>  <rotatable_bonds>
1

>  <SMILES_format>
COC1=C2OC=CC2=CC2=C1OC(=O)C=C2

>  <logD>
0.00	1.78
1.00	1.78
2.00	1.78
3.00	1.78
4.00	1.78
5.00	1.78
6.00	1.78
7.00	1.78
8.00	1.78
9.00	1.78
10.00	1.78
11.00	1.78
12.00	1.78
13.00	1.78
14.00	1.78

>  <Balaba_index>
1.60

>  <Harary_index>
50.44

>  <hyper_Wiener_index>
961

>  <Platt_index>
52

>  <Randic_index>
7.79

>  <Szeged_index>
742

>  <Wiener_index>
387

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
269.36

>  <Accessible_Surface_Area>
371.37

>  <ASA_positive>
267.24

>  <ASA_negative>
104.13

>  <ASA_hydrophobic>
277.26

>  <ASA_polar>
94.11

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
56.85

>  <resonant_structures>
200

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
15

>  <chain_bonds>
3

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
24

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
13

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
13

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;0;2;2;2;2;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.60

>  <maximal_proj_radius>
5.81

>  <minimal_proj_area>
30.26

>  <minimal_proj_radius>
4.74

$$$$
68079
  Mrv0541 05091616092D          

 18 20  0  0  0  0            999 V2000
    6.0576    0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105    0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000720

>  <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H.1-2H3

>  <INCHI_KEY>
InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
23.78934265938816

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
246.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H10O5

>  <JCHEM_IUPAC>
5.9-dimethoxy-2H-furo[3.2-g]chromen-2-one

>  <ALOGPS_LOGP>
2.01

>  <JCHEM_LOGP>
1.6271404846666666

>  <ALOGPS_LOGS>
-3.23

>  <JCHEM_MASS>
246.2155

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.065060291951808

>  <JCHEM_POLAR_SURFACE_AREA>
57.9

>  <JCHEM_REFRACTIVITY>
63.3161

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.46e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isopimpinellin

>  <IUPAC_name>
4.9-dimethoxy-7H-furo[3.2-g]chromen-7-one

>  <mass>
246.22

>  <empirical_formula>
C13H10O5

>  <atomic_composition_%w>
C (63.42%) - H (4.09%) - O (32.49%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.33

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
0

>  <logP>
1.63

>  <topological_PSA>
57.90

>  <molecular_polarizability>
25.13

>  <molecular_polarizability_avg>
23.79

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C2OC=CC2=C(OC)C2=C1OC(=O)C=C2

>  <logD>
0.00	1.63
1.00	1.63
2.00	1.63
3.00	1.63
4.00	1.63
5.00	1.63
6.00	1.63
7.00	1.63
8.00	1.63
9.00	1.63
10.00	1.63
11.00	1.63
12.00	1.63
13.00	1.63
14.00	1.63

>  <Balaba_index>
1.87

>  <Harary_index>
60.54

>  <hyper_Wiener_index>
1343

>  <Platt_index>
58

>  <Randic_index>
8.76

>  <Szeged_index>
969

>  <Wiener_index>
522

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
316.93

>  <Accessible_Surface_Area>
422.20

>  <ASA_positive>
321.77

>  <ASA_negative>
100.43

>  <ASA_hydrophobic>
316.06

>  <ASA_polar>
106.13

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.00
9.00	6.00
10.00	6.00
11.00	6.00
12.00	6.00
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
63.32

>  <resonant_structures>
200

>  <number_of_bonds>
30

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
15

>  <chain_bonds>
5

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
28

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
13

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
13

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;0;0;2;2;2;1;2;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
75.67

>  <maximal_proj_radius>
5.83

>  <minimal_proj_area>
36.98

>  <minimal_proj_radius>
5.47

$$$$
10658
  Mrv0541 05091616102D          

 14 16  0  0  0  0            999 V2000
    2.1315   -1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984    0.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000721

>  <SMILES>
O=C1OC2=C(C=CC3=C2C=CO3)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

>  <INCHI_KEY>
InChIKey=XDROKJSWHURZGO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
1

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.932255650476026

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
186.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H6O3

>  <JCHEM_IUPAC>
2H-furo[2.3-h]chromen-2-one

>  <ALOGPS_LOGP>
2.03

>  <JCHEM_LOGP>
1.9424830159999997

>  <ALOGPS_LOGS>
-3.10

>  <JCHEM_MASS>
186.1635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2080837999956278

>  <JCHEM_POLAR_SURFACE_AREA>
39.44

>  <JCHEM_REFRACTIVITY>
50.3897

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
1.48e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
angelicin

>  <IUPAC_name>
2H-furo[2.3-h]chromen-2-one

>  <mass>
186.16

>  <empirical_formula>
C11H6O3

>  <atomic_composition_%w>
C (70.97%) - H (3.25%) - O (25.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
92.03

>  <H_bonds_acceptors>
1

>  <H_bonds_donors>
0

>  <logP>
1.94

>  <topological_PSA>
39.44

>  <molecular_polarizability>
20.07

>  <molecular_polarizability_avg>
17.93

>  <rotatable_bonds>
0

>  <SMILES_format>
O=C1OC2=C3C=COC3=CC=C2C=C1

>  <logD>
0.00	1.94
1.00	1.94
2.00	1.94
3.00	1.94
4.00	1.94
5.00	1.94
6.00	1.94
7.00	1.94
8.00	1.94
9.00	1.94
10.00	1.94
11.00	1.94
12.00	1.94
13.00	1.94
14.00	1.94

>  <Balaba_index>
1.76

>  <Harary_index>
41.33

>  <hyper_Wiener_index>
626

>  <Platt_index>
46

>  <Randic_index>
6.84

>  <Szeged_index>
546

>  <Wiener_index>
269

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
221.44

>  <Accessible_Surface_Area>
312.53

>  <ASA_positive>
212.74

>  <ASA_negative>
99.79

>  <ASA_hydrophobic>
232.35

>  <ASA_polar>
80.19

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
2

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	2.00
11.00	2.00
12.00	2.00
13.00	2.00
14.00	2.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
50.39

>  <resonant_structures>
200

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
1

>  <aromatic_bonds>
15

>  <chain_bonds>
1

>  <number_of_ring_bonds>
15

>  <number_of_atoms>
20

>  <aliphatic_atoms>
1

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
13

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
1

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
13

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;2;2;2;2;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.01

>  <maximal_proj_radius>
5.37

>  <minimal_proj_area>
24.97

>  <minimal_proj_radius>
4.23

$$$$
8655
  Mrv0541 05091616112D          

 13 13  0  0  0  0            999 V2000
    5.2223    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000722

>  <SMILES>
COC1=CC(C=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5.11H.1-2H3

>  <INCHI_KEY>
InChIKey=KCDXJAYRVLXPFO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.764642136235157

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
4-hydroxy-3.5-dimethoxybenzaldehyde

>  <ALOGPS_LOGP>
1.33

>  <JCHEM_LOGP>
1.0668403076666666

>  <ALOGPS_LOGS>
-1.69

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.243570534496414

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.6076316073321335

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
47.5493

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.68e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
syringaldehyde

>  <IUPAC_name>
4-hydroxy-3.5-dimethoxybenzaldehyde

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
63.01

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
1.07

>  <topological_PSA>
55.76

>  <molecular_polarizability>
17.91

>  <molecular_polarizability_avg>
17.76

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(C=O)=CC(OC)=C1O

>  <logD>
0.00	1.07
1.00	1.07
2.00	1.07
3.00	1.07
4.00	1.07
5.00	1.06
6.00	1.04
7.00	0.87
8.00	0.26
9.00	-0.53
10.00	-0.94
11.00	-1.02
12.00	-1.02
13.00	-1.03
14.00	-1.03

>  <Balaba_index>
2.37

>  <Harary_index>
34.25

>  <hyper_Wiener_index>
562

>  <Platt_index>
34

>  <Randic_index>
6.22

>  <Szeged_index>
362

>  <Wiener_index>
238

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
268.39

>  <Accessible_Surface_Area>
392.02

>  <ASA_positive>
283.15

>  <ASA_negative>
108.87

>  <ASA_hydrophobic>
285.56

>  <ASA_polar>
106.46

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.05
7.00	-0.36
8.00	-0.85
9.00	-0.98
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
1.37

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.01
6.00	8.05
7.00	8.36
8.00	8.85
9.00	8.98
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.99
6.00	0.95
7.00	0.64
8.00	0.15
9.00	0.02
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
47.55

>  <resonant_structures>
4

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
60.74

>  <maximal_proj_radius>
5.07

>  <minimal_proj_area>
34.53

>  <minimal_proj_radius>
4.64

$$$$
8768
  Mrv0541 05091616122D          

 10 10  0  0  0  0            999 V2000
    3.5220    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000723

>  <SMILES>
OC1=C(O)C=C(C=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4.9-10H

>  <INCHI_KEY>
InChIKey=IBGBGRVKPALMCQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
12.864404884327046

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
138.031694058

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O3

>  <JCHEM_IUPAC>
3.4-dihydroxybenzaldehyde

>  <ALOGPS_LOGP>
0.89

>  <JCHEM_LOGP>
1.0786175173333334

>  <ALOGPS_LOGS>
-0.99

>  <JCHEM_MASS>
138.1207

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.884399904920077

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.459808177531965

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.325186624643433

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
36.6038

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.43e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4-dihydroxybenzaldehyde

>  <IUPAC_name>
3.4-dihydroxybenzaldehyde

>  <mass>
138.12

>  <empirical_formula>
C7H6O3

>  <atomic_composition_%w>
C (60.87%) - H (4.38%) - O (34.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
43.65

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.08

>  <topological_PSA>
57.53

>  <molecular_polarizability>
13.46

>  <molecular_polarizability_avg>
12.86

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C=C(C=O)C=C1

>  <logD>
0.00	1.08
1.00	1.08
2.00	1.08
3.00	1.08
4.00	1.08
5.00	1.08
6.00	1.06
7.00	0.95
8.00	0.44
9.00	-0.38
10.00	-0.92
11.00	-1.09
12.00	-1.42
13.00	-2.17
14.00	-2.89

>  <Balaba_index>
2.33

>  <Harary_index>
22.77

>  <hyper_Wiener_index>
247

>  <Platt_index>
26

>  <Randic_index>
4.74

>  <Szeged_index>
191

>  <Wiener_index>
117

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
183.82

>  <Accessible_Surface_Area>
281.25

>  <ASA_positive>
166.59

>  <ASA_negative>
114.66

>  <ASA_hydrophobic>
155.16

>  <ASA_polar>
126.09

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.03
7.00	-0.26
8.00	-0.78
9.00	-0.97
10.00	-1.01
11.00	-1.12
12.00	-1.57
13.00	-1.93
14.00	-1.99

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.03
7.00	6.26
8.00	6.78
9.00	6.97
10.00	7.01
11.00	7.12
12.00	7.57
13.00	7.93
14.00	7.99

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.97
7.00	1.74
8.00	1.22
9.00	1.03
10.00	0.99
11.00	0.88
12.00	0.43
13.00	0.07
14.00	0.01

>  <refractivity>
36.60

>  <resonant_structures>
4

>  <number_of_bonds>
16

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
16

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
46.04

>  <maximal_proj_radius>
4.71

>  <minimal_proj_area>
23.21

>  <minimal_proj_radius>
3.77

$$$$
1183
  Mrv0541 05091616132D          

 11 11  0  0  0  0            999 V2000
    3.5220    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000724

>  <SMILES>
COC1=C(O)C=CC(C=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5.10H.1H3

>  <INCHI_KEY>
InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.870100258087591

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
4-hydroxy-3-methoxybenzaldehyde

>  <ALOGPS_LOGP>
1.31

>  <JCHEM_LOGP>
1.224511573333333

>  <ALOGPS_LOGS>
-1.48

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.807246236597697

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.895506955382694

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
41.0861

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.05e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
vanillin

>  <IUPAC_name>
4-hydroxy-3-methoxybenzaldehyde

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.98

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.22

>  <topological_PSA>
46.53

>  <molecular_polarizability>
15.36

>  <molecular_polarizability_avg>
14.87

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(C=O)=CC=C1O

>  <logD>
0.00	1.22
1.00	1.22
2.00	1.22
3.00	1.22
4.00	1.22
5.00	1.22
6.00	1.22
7.00	1.16
8.00	0.82
9.00	0.05
10.00	-0.64
11.00	-0.87
12.00	-0.90
13.00	-0.91
14.00	-0.91

>  <Balaba_index>
2.16

>  <Harary_index>
26.25

>  <hyper_Wiener_index>
344

>  <Platt_index>
28

>  <Randic_index>
5.27

>  <Szeged_index>
242

>  <Wiener_index>
154

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
220.94

>  <Accessible_Surface_Area>
333.60

>  <ASA_positive>
230.47

>  <ASA_negative>
103.13

>  <ASA_hydrophobic>
236.15

>  <ASA_polar>
97.46

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.13
8.00	-0.61
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
1.46

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.02
7.00	6.13
8.00	6.61
9.00	6.94
10.00	6.99
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.87
8.00	0.39
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
41.09

>  <resonant_structures>
4

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
51.08

>  <maximal_proj_radius>
4.83

>  <minimal_proj_area>
27.18

>  <minimal_proj_radius>
3.87

$$$$
126
  Mrv0541 05091616142D          

  9  9  0  0  0  0            999 V2000
    2.3645   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000725

>  <SMILES>
OC1=CC=C(C=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5.9H

>  <INCHI_KEY>
InChIKey=RGHHSNMVTDWUBI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
11.973898045240919

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
122.036779436

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O2

>  <JCHEM_IUPAC>
4-hydroxybenzaldehyde

>  <ALOGPS_LOGP>
1.27

>  <JCHEM_LOGP>
1.382182839

>  <ALOGPS_LOGS>
-1.11

>  <JCHEM_MASS>
122.1213

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.320724001562799

>  <JCHEM_PKA_STRONGEST_BASIC>
-7.095242156206047

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
34.6229

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
9.51e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
P-hydroxybenzaldehyde

>  <IUPAC_name>
4-hydroxybenzaldehyde

>  <mass>
122.12

>  <empirical_formula>
C7H6O2

>  <atomic_composition_%w>
C (68.85%) - H (4.95%) - O (26.2%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
37.40

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.38

>  <topological_PSA>
37.30

>  <molecular_polarizability>
12.83

>  <molecular_polarizability_avg>
11.97

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=O)C=C1

>  <logD>
0.00	1.38
1.00	1.38
2.00	1.38
3.00	1.38
4.00	1.38
5.00	1.38
6.00	1.36
7.00	1.21
8.00	0.63
9.00	-0.19
10.00	-0.68
11.00	-0.79
12.00	-0.80
13.00	-0.80
14.00	-0.80

>  <Balaba_index>
1.94

>  <Harary_index>
19.07

>  <hyper_Wiener_index>
187

>  <Platt_index>
22

>  <Randic_index>
4.33

>  <Szeged_index>
150

>  <Wiener_index>
90

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
173.05

>  <Accessible_Surface_Area>
277.18

>  <ASA_positive>
177.36

>  <ASA_negative>
99.82

>  <ASA_hydrophobic>
187.03

>  <ASA_polar>
90.16

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.05
7.00	-0.32
8.00	-0.83
9.00	-0.98
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.05
7.00	4.32
8.00	4.83
9.00	4.98
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.95
7.00	0.68
8.00	0.17
9.00	0.02
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
34.62

>  <resonant_structures>
3

>  <number_of_bonds>
15

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
6

>  <chain_bonds>
3

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
15

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
43.65

>  <maximal_proj_radius>
4.70

>  <minimal_proj_area>
19.06

>  <minimal_proj_radius>
3.37

$$$$
PE000726
  Mrv0541 05091616152D          

 11 11  0  0  0  0            999 V2000
   -0.3576    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000726

>  <SMILES>
OC1=CC(C=O)=CC(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C7H6O4/c8-3-4-1-5(9)7(11)6(10)2-4/h1-3.9-11H

>  <INCHI_KEY>
InChIKey=RGZHEOWNTDJLAQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.77161479082542

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.02660868

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C7H6O4

>  <JCHEM_IUPAC>
3.4.5-trihydroxybenzaldehyde

>  <ALOGPS_LOGP>
0.73

>  <JCHEM_LOGP>
0.7750521956666666

>  <ALOGPS_LOGS>
-1.35

>  <JCHEM_MASS>
154.1201

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
11.509345321279735

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.962812589931787

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.032416396166856

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
38.5847

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
6.81e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5-trihydroxybenzaldehyde

>  <IUPAC_name>
3.4.5-trihydroxybenzaldehyde

>  <mass>
154.12

>  <empirical_formula>
C7H6O4

>  <atomic_composition_%w>
C (54.55%) - H (3.92%) - O (41.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.54

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.78

>  <topological_PSA>
77.76

>  <molecular_polarizability>
14.13

>  <molecular_polarizability_avg>
13.77

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(C=O)=CC(O)=C1O

>  <logD>
0.00	0.78
1.00	0.78
2.00	0.78
3.00	0.78
4.00	0.77
5.00	0.77
6.00	0.73
7.00	0.46
8.00	-0.26
9.00	-1.00
10.00	-1.29
11.00	-1.44
12.00	-1.95
13.00	-2.99
14.00	-4.24

>  <Balaba_index>
2.25

>  <Harary_index>
26.72

>  <hyper_Wiener_index>
317

>  <Platt_index>
30

>  <Randic_index>
5.15

>  <Szeged_index>
238

>  <Wiener_index>
148

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
194.65

>  <Accessible_Surface_Area>
286.44

>  <ASA_positive>
156.50

>  <ASA_negative>
129.95

>  <ASA_hydrophobic>
123.97

>  <ASA_polar>
162.47

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.10
7.00	-0.52
8.00	-0.92
9.00	-0.99
10.00	-1.02
11.00	-1.21
12.00	-1.88
13.00	-2.63
14.00	-2.95

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.01
6.00	8.10
7.00	8.52
8.00	8.92
9.00	8.99
10.00	9.03
11.00	9.24
12.00	9.83
13.00	10.42
14.00	10.89

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.90
7.00	2.48
8.00	2.08
9.00	2.01
10.00	1.97
11.00	1.76
12.00	1.17
13.00	0.58
14.00	0.11

>  <refractivity>
38.58

>  <resonant_structures>
4

>  <number_of_bonds>
17

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
17

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;0;0;0;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
48.03

>  <maximal_proj_radius>
4.71

>  <minimal_proj_area>
25.47

>  <minimal_proj_radius>
4.09

$$$$
31244
  Mrv0541 05091616152D          

 10 10  0  0  0  0            999 V2000
    2.3645   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000727

>  <SMILES>
COC1=CC=C(C=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H.1H3

>  <INCHI_KEY>
InChIKey=ZRSNZINYAWTAHE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.006487744169902

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
136.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O2

>  <JCHEM_IUPAC>
4-methoxybenzaldehyde

>  <ALOGPS_LOGP>
1.64

>  <JCHEM_LOGP>
1.5280768950000003

>  <ALOGPS_LOGS>
-1.90

>  <JCHEM_MASS>
136.1479

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.835276846406351

>  <JCHEM_POLAR_SURFACE_AREA>
26.3

>  <JCHEM_REFRACTIVITY>
39.105199999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.71e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
anisaldehyde

>  <IUPAC_name>
4-methoxybenzaldehyde

>  <mass>
136.15

>  <empirical_formula>
C8H8O2

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
49.08

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
1.53

>  <topological_PSA>
26.30

>  <molecular_polarizability>
14.74

>  <molecular_polarizability_avg>
14.01

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=O)C=C1

>  <logD>
0.00	1.53
1.00	1.53
2.00	1.53
3.00	1.53
4.00	1.53
5.00	1.53
6.00	1.53
7.00	1.53
8.00	1.53
9.00	1.53
10.00	1.53
11.00	1.53
12.00	1.53
13.00	1.53
14.00	1.53

>  <Balaba_index>
2.17

>  <Harary_index>
22.24

>  <hyper_Wiener_index>
287

>  <Platt_index>
24

>  <Randic_index>
4.86

>  <Szeged_index>
200

>  <Wiener_index>
125

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
209.97

>  <Accessible_Surface_Area>
331.79

>  <ASA_positive>
238.69

>  <ASA_negative>
93.11

>  <ASA_hydrophobic>
267.07

>  <ASA_polar>
64.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
39.11

>  <resonant_structures>
3

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
18

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
49.04

>  <maximal_proj_radius>
5.41

>  <minimal_proj_area>
23.33

>  <minimal_proj_radius>
3.38

$$$$
8467
  Mrv0541 05091616162D          

 12 12  0  0  0  0            999 V2000
    3.5220    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000728

>  <SMILES>
CCOC1=C(O)C=CC(C=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6.11H.2H2.1H3

>  <INCHI_KEY>
InChIKey=CBOQJANXLMLOSS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.99616766606052

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
3-ethoxy-4-hydroxybenzaldehyde

>  <ALOGPS_LOGP>
1.82

>  <JCHEM_LOGP>
1.5813195279999994

>  <ALOGPS_LOGS>
-1.79

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.794547544928909

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.909658530104724

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
45.8347

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.72e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ethyl vanillin

>  <IUPAC_name>
3-ethoxy-4-hydroxybenzaldehyde

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
48.95

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.58

>  <topological_PSA>
46.53

>  <molecular_polarizability>
17.20

>  <molecular_polarizability_avg>
17.00

>  <rotatable_bonds>
3

>  <SMILES_format>
CCOC1=CC(C=O)=CC=C1O

>  <logD>
0.00	1.58
1.00	1.58
2.00	1.58
3.00	1.58
4.00	1.58
5.00	1.58
6.00	1.57
7.00	1.52
8.00	1.17
9.00	0.40
10.00	-0.29
11.00	-0.51
12.00	-0.55
13.00	-0.55
14.00	-0.55

>  <Balaba_index>
2.36

>  <Harary_index>
29.66

>  <hyper_Wiener_index>
489

>  <Platt_index>
30

>  <Randic_index>
5.77

>  <Szeged_index>
304

>  <Wiener_index>
202

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
252.30

>  <Accessible_Surface_Area>
372.73

>  <ASA_positive>
247.15

>  <ASA_negative>
125.58

>  <ASA_hydrophobic>
280.87

>  <ASA_polar>
91.86

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.62
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
1.45

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.02
7.00	6.14
8.00	6.62
9.00	6.94
10.00	6.99
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.86
8.00	0.38
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.83

>  <resonant_structures>
4

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
56.44

>  <maximal_proj_radius>
5.37

>  <minimal_proj_area>
29.52

>  <minimal_proj_radius>
4.20

$$$$
11460
  Mrv0541 05091616172D          

 11 11  0  0  0  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000729

>  <SMILES>
COC1=CC=CC(=C1)C(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H.1-2H3

>  <INCHI_KEY>
InChIKey=BAYUSCHCCGXLAY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.009281524880624

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
150.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O2

>  <JCHEM_IUPAC>
1-(3-methoxyphenyl)ethan-1-one

>  <ALOGPS_LOGP>
1.77

>  <JCHEM_LOGP>
1.373222069

>  <ALOGPS_LOGS>
-2.15

>  <JCHEM_MASS>
150.1745

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.954934648655819

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.83049813947291

>  <JCHEM_POLAR_SURFACE_AREA>
26.3

>  <JCHEM_REFRACTIVITY>
42.924

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.05e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
M-methoxyacetophenone

>  <IUPAC_name>
1-(3-methoxyphenyl)ethan-1-one

>  <mass>
150.17

>  <empirical_formula>
C9H10O2

>  <atomic_composition_%w>
C (71.98%) - H (6.71%) - O (21.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
47.23

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
0

>  <logP>
1.37

>  <topological_PSA>
26.30

>  <molecular_polarizability>
16.58

>  <molecular_polarizability_avg>
16.01

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=CC(=C1)C(C)=O

>  <logD>
0.00	1.37
1.00	1.37
2.00	1.37
3.00	1.37
4.00	1.37
5.00	1.37
6.00	1.37
7.00	1.37
8.00	1.37
9.00	1.37
10.00	1.37
11.00	1.37
12.00	1.37
13.00	1.37
14.00	1.37

>  <Balaba_index>
2.12

>  <Harary_index>
26.12

>  <hyper_Wiener_index>
353

>  <Platt_index>
28

>  <Randic_index>
5.24

>  <Szeged_index>
240

>  <Wiener_index>
156

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
241.67

>  <Accessible_Surface_Area>
363.69

>  <ASA_positive>
238.08

>  <ASA_negative>
125.61

>  <ASA_hydrophobic>
313.09

>  <ASA_polar>
50.60

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.00
14.00	-0.01

>  <isoelectric_point>
5.55

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	4.00
9.00	4.00
10.00	4.00
11.00	4.00
12.00	4.00
13.00	4.00
14.00	4.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
42.92

>  <resonant_structures>
2

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.92

>  <maximal_proj_radius>
5.12

>  <minimal_proj_area>
26.77

>  <minimal_proj_radius>
4.15

$$$$
PE000730
  Mrv0541 05091616182D          

 15 15  0  0  0  0            999 V2000
   -2.0330    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6041    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1104   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000730

>  <SMILES>
COC1=CC(=CC=C1O)C(=O)C(O)CO

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4.8.11-13H.5H2.1H3

>  <INCHI_KEY>
InChIKey=UTXNRISXYKZJTH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.740663478239007

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
212.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O5

>  <JCHEM_IUPAC>
2.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
0.06

>  <JCHEM_LOGP>
-0.22573702299999976

>  <ALOGPS_LOGS>
-1.55

>  <JCHEM_MASS>
212.1993

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.618162805656908

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.165618168247475

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.01171507801625

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
52.6447

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.00e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

>  <IUPAC_name>
2.3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one

>  <mass>
212.20

>  <empirical_formula>
C10H12O5

>  <atomic_composition_%w>
C (56.6%) - H (5.7%) - O (37.7%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.38

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
-0.23

>  <topological_PSA>
86.99

>  <molecular_polarizability>
20.35

>  <molecular_polarizability_avg>
20.74

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C(=O)C(O)CO

>  <logD>
0.00	-0.23
1.00	-0.23
2.00	-0.23
3.00	-0.23
4.00	-0.23
5.00	-0.23
6.00	-0.23
7.00	-0.25
8.00	-0.45
9.00	-1.10
10.00	-1.89
11.00	-2.28
12.00	-2.43
13.00	-2.88
14.00	-3.75

>  <Balaba_index>
2.33

>  <Harary_index>
41.96

>  <hyper_Wiener_index>
1022

>  <Platt_index>
40

>  <Randic_index>
7.10

>  <Szeged_index>
524

>  <Wiener_index>
372

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
300.92

>  <Accessible_Surface_Area>
398.47

>  <ASA_positive>
300.07

>  <ASA_negative>
98.40

>  <ASA_hydrophobic>
260.75

>  <ASA_polar>
137.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.41
9.00	-0.87
10.00	-0.99
11.00	-1.02
12.00	-1.19
13.00	-1.71
14.00	-2.00

>  <isoelectric_point>
2.60

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.06
8.00	10.41
9.00	10.87
10.00	10.99
11.00	11.02
12.00	11.19
13.00	11.71
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.94
8.00	2.59
9.00	2.13
10.00	2.01
11.00	1.98
12.00	1.81
13.00	1.29
14.00	1.00

>  <refractivity>
52.64

>  <resonant_structures>
4

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
66.38

>  <maximal_proj_radius>
6.04

>  <minimal_proj_area>
29.68

>  <minimal_proj_radius>
4.16

$$$$
PE000735
  Mrv0541 05091616202D          

 69 74  0  0  0  0            999 V2000
   -1.6500    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.5027    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7934   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3645   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -3.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -2.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2210   -5.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4934   -5.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4934   -4.6848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2211   -4.2723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -4.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -5.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -6.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -1.7465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -3.0837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0823   -0.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -3.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -3.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9931   -6.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -6.3837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -5.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -3.8618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -3.6403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 18  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  1  0  0  0
 35 36  1  0  0  0  0
 35 41  1  6  0  0  0
 36 37  1  0  0  0  0
 36 40  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  6  0  0  0
 42 43  1  0  0  0  0
 49 43  1  1  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 53  1  1  0  0  0
 46 47  1  0  0  0  0
 46 52  1  6  0  0  0
 47 48  1  0  0  0  0
 47 51  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 53 54  1  0  0  0  0
 23 55  1  6  0  0  0
 24 56  1  1  0  0  0
 25 57  1  6  0  0  0
 26 58  1  1  0  0  0
 27 59  1  6  0  0  0
 34 60  1  6  0  0  0
 35 61  1  1  0  0  0
 36 62  1  6  0  0  0
 37 63  1  1  0  0  0
 38 64  1  6  0  0  0
 45 65  1  6  0  0  0
 46 66  1  1  0  0  0
 47 67  1  6  0  0  0
 48 68  1  1  0  0  0
 49 69  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000735

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c34-7-18-21(39)24(42)27(45)31(52-18)48-9-20-23(41)26(44)29(47)33(54-20)51-17-6-12-15(49-30(17)10-1-2-13(37)14(38)3-10)4-11(36)5-16(12)50-32-28(46)25(43)22(40)19(8-35)53-32/h1-6.18-29.31-35.39-47H.7-9H2.(H2-.36.37.38)/p+1/t18-.19-.20-.21-.22-.23-.24+.25+.26+.27-.28-.29-.31-.32-.33-/m1/s1

>  <INCHI_KEY>
InChIKey=KVPLVCKTEICQDV-PQFOCHFESA-O

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.04674594848746

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
773.214033374

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C33H41O21

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.68

>  <JCHEM_LOGP>
-4.393000000000003

>  <ALOGPS_LOGS>
-2.29

>  <JCHEM_MASS>
773.666

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.991505016402562

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.6481931532254634

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

>  <JCHEM_POLAR_SURFACE_AREA>
351.74000000000007

>  <JCHEM_REFRACTIVITY>
180.81520000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
4.14e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-7-hydroxy-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
773.67

>  <empirical_formula>
C33H41O21

>  <atomic_composition_%w>
C (51.23%) - H (5.34%) - O (43.43%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
436.07

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
14

>  <logP>
-4.39

>  <topological_PSA>
351.74

>  <molecular_polarizability>
71.54

>  <molecular_polarizability_avg>
73.00

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(=[OH+])C=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C4=C3)C3=CC=C(O)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-4.39
1.00	-4.39
2.00	-4.39
3.00	-4.39
4.00	-4.39
5.00	-4.40
6.00	-4.48
7.00	-4.93
8.00	-6.03
9.00	-7.59
10.00	-8.85
11.00	-9.58
12.00	-10.61
13.00	-13.34
14.00	-17.49

>  <Balaba_index>
1.14

>  <Harary_index>
282.35

>  <hyper_Wiener_index>
71228

>  <Platt_index>
266

>  <Randic_index>
30.77

>  <Szeged_index>
19368

>  <Wiener_index>
12015

>  <Wiener_polarity>
104

>  <vdwaals_surface_area>
974.31

>  <Accessible_Surface_Area>
791.34

>  <ASA_positive>
598.14

>  <ASA_negative>
193.20

>  <ASA_hydrophobic>
398.05

>  <ASA_polar>
393.28

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.81
7.00	0.21
8.00	-0.48
9.00	-0.92
10.00	-1.07
11.00	-1.62
12.00	-3.76
13.00	-6.77
14.00	-9.29

>  <isoelectric_point>
7.30

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.02
6.00	40.19
7.00	40.78
8.00	41.47
9.00	41.91
10.00	42.03
11.00	42.34
12.00	43.72
13.00	45.68
14.00	47.06

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	13.98
6.00	13.81
7.00	13.22
8.00	12.53
9.00	12.09
10.00	11.97
11.00	11.66
12.00	10.28
13.00	8.32
14.00	6.94

>  <refractivity>
180.82

>  <resonant_structures>
200

>  <number_of_bonds>
100

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
95

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
163.98

>  <maximal_proj_radius>
8.99

>  <minimal_proj_area>
100.88

>  <minimal_proj_radius>
7.75

$$$$
PE000736
  Mrv0541 05091616222D          

 70 75  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -3.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -5.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -5.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4573   -0.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744   -0.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -5.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874   -4.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -2.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 28 16  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 39 12  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
 24 56  1  6  0  0  0
 25 57  1  1  0  0  0
 26 58  1  6  0  0  0
 27 59  1  1  0  0  0
 28 60  1  6  0  0  0
 35 61  1  6  0  0  0
 36 62  1  1  0  0  0
 37 63  1  6  0  0  0
 38 64  1  1  0  0  0
 39 65  1  6  0  0  0
 46 66  1  6  0  0  0
 47 67  1  1  0  0  0
 48 68  1  6  0  0  0
 49 69  1  1  0  0  0
 50 70  1  6  0  0  0
M  CHG  1  22   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000736

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C([O+]=C4C=C(O)C=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C4=C3)C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7.19-30.32-36.39-47H.8-10H2.1H3.(H-.37.38)/p+1/t19-.20-.21-.22-.23-.24-.25+.26+.27+.28-.29-.30-.32-.33-.34-/m1/s1

>  <INCHI_KEY>
InChIKey=CTPVRNHONLVYJU-ZZEFOAGVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
75.18456489202616

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
787.229683438

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C34H43O21

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.65

>  <JCHEM_LOGP>
-4.3613000000000035

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
787.6926

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.398737628131801

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.661495807911997

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

>  <JCHEM_POLAR_SURFACE_AREA>
340.74

>  <JCHEM_REFRACTIVITY>
185.29750000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
3.13e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
787.69

>  <empirical_formula>
C34H43O21

>  <atomic_composition_%w>
C (51.84%) - H (5.5%) - O (42.65%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
501.48

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-4.36

>  <topological_PSA>
340.74

>  <molecular_polarizability>
73.42

>  <molecular_polarizability_avg>
75.22

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(=[OH+])C=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C4=C3)C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-4.36
1.00	-4.36
2.00	-4.36
3.00	-4.36
4.00	-4.36
5.00	-4.37
6.00	-4.45
7.00	-4.87
8.00	-5.84
9.00	-7.20
10.00	-8.46
11.00	-9.30
12.00	-10.05
13.00	-12.06
14.00	-15.72

>  <Balaba_index>
1.13

>  <Harary_index>
289.85

>  <hyper_Wiener_index>
74827

>  <Platt_index>
268

>  <Randic_index>
31.31

>  <Szeged_index>
20244

>  <Wiener_index>
12570

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
1012.17

>  <Accessible_Surface_Area>
847.92

>  <ASA_positive>
660.67

>  <ASA_negative>
187.25

>  <ASA_hydrophobic>
479.72

>  <ASA_polar>
368.21

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.28
8.00	-0.24
9.00	-0.80
10.00	-1.02
11.00	-1.37
12.00	-3.03
13.00	-5.82
14.00	-8.30

>  <isoelectric_point>
7.53

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.02
6.00	40.18
7.00	40.72
8.00	41.24
9.00	41.80
10.00	41.99
11.00	42.15
12.00	43.07
13.00	44.86
14.00	46.63

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.98
6.00	12.82
7.00	12.28
8.00	11.76
9.00	11.20
10.00	11.01
11.00	10.85
12.00	9.93
13.00	8.14
14.00	6.37

>  <refractivity>
185.30

>  <resonant_structures>
200

>  <number_of_bonds>
103

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
17

>  <chain_bonds>
25

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
98

>  <aliphatic_atoms>
39

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
21

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
162.75

>  <maximal_proj_radius>
9.03

>  <minimal_proj_area>
106.19

>  <minimal_proj_radius>
7.43

$$$$
5488811
  Mrv0541 05091616232D          

 44 48  0  0  1  0            999 V2000
    4.9509   -1.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9656   -0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9466   -2.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2178   -3.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7261    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.5779    1.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2465   -1.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5368   -0.7940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 37  2  0  0  0  0
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 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  1  13   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000737

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7.18-25.27-30.33-38H.8-9H2.1H3.(H-.31.32)/p+1/t18-.19-.20-.21-.22+.23+.24-.25-.27-.28-/m1/s1

>  <INCHI_KEY>
InChIKey=IPVSUYLZIAYTOK-DPOJTEBASA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.115988438765456

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
625.176860008

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O16

>  <JCHEM_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.08

>  <JCHEM_LOGP>
-2.2445999999999997

>  <ALOGPS_LOGS>
-2.83

>  <JCHEM_MASS>
625.552

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.398775009986728

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.661496505644603

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953504161706

>  <JCHEM_POLAR_SURFACE_AREA>
261.59

>  <JCHEM_REFRACTIVITY>
152.88419999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
9.71e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.5-bis({[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-1??-chromen-1-ylium

>  <mass>
625.55

>  <empirical_formula>
C28H33O16

>  <atomic_composition_%w>
C (53.76%) - H (5.32%) - O (40.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
330.82

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-2.24

>  <topological_PSA>
261.59

>  <molecular_polarizability>
59.65

>  <molecular_polarizability_avg>
60.12

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=[OH+])C=C2O1

>  <logD>
0.00	-2.24
1.00	-2.24
2.00	-2.24
3.00	-2.24
4.00	-2.25
5.00	-2.25
6.00	-2.33
7.00	-2.76
8.00	-3.72
9.00	-5.08
10.00	-6.34
11.00	-7.17
12.00	-7.81
13.00	-9.50
14.00	-12.79

>  <Balaba_index>
1.39

>  <Harary_index>
214.11

>  <hyper_Wiener_index>
32273

>  <Platt_index>
142

>  <Randic_index>
20.96

>  <Szeged_index>
11067

>  <Wiener_index>
6583

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
807.36

>  <Accessible_Surface_Area>
721.37

>  <ASA_positive>
560.26

>  <ASA_negative>
161.10

>  <ASA_hydrophobic>
409.05

>  <ASA_polar>
312.31

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.28
8.00	-0.25
9.00	-0.80
10.00	-1.00
11.00	-1.20
12.00	-2.19
13.00	-3.99
14.00	-5.71

>  <isoelectric_point>
7.52

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.02
6.00	30.18
7.00	30.72
8.00	31.24
9.00	31.80
10.00	31.99
11.00	32.12
12.00	32.85
13.00	34.54
14.00	36.02

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.98
6.00	9.82
7.00	9.28
8.00	8.76
9.00	8.20
10.00	8.01
11.00	7.88
12.00	7.15
13.00	5.46
14.00	3.98

>  <refractivity>
152.88

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
144.82

>  <maximal_proj_radius>
8.79

>  <minimal_proj_area>
76.61

>  <minimal_proj_radius>
6.74

$$$$
PE000738
  Mrv0541 05091616252D          

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   -1.4865   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    0.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    0.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 27 15  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 39 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
 66 55  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 23 68  1  6  0  0  0
 24 69  1  1  0  0  0
 25 70  1  6  0  0  0
 26 71  1  1  0  0  0
 27 72  1  6  0  0  0
 35 73  1  6  0  0  0
 36 74  1  1  0  0  0
 37 75  1  6  0  0  0
 38 76  1  1  0  0  0
 39 77  1  6  0  0  0
 46 78  1  6  0  0  0
 47 79  1  1  0  0  0
 48 80  1  6  0  0  0
 49 81  1  1  0  0  0
 50 82  1  6  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000738

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=[O+]C(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)\C=C\C5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(36(56)32(52)28(14-45)65-43)67-42-38(58)35(55)33(53)29(66-42)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12.27-29.31-38.40-45.51-58H.13-15H2.1H3.(H3-.46.47.48.49.50)/p+1/t27-.28-.29-.31-.32-.33-.34+.35+.36+.37-.38-.40-.41-.42+.43-/m1/s1

>  <INCHI_KEY>
InChIKey=HFNKXOBZVJNMRG-FRWPPZSRSA-O

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
90.71925932456764

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
949.261377496

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C43H49O24

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.98

>  <JCHEM_LOGP>
-1.2320000000000046

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
949.8348

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.337462644727445

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263281523082

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

>  <JCHEM_POLAR_SURFACE_AREA>
387.27000000000004

>  <JCHEM_REFRACTIVITY>
228.82700000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
5.23e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
949.83

>  <empirical_formula>
C43H49O24

>  <atomic_composition_%w>
C (54.37%) - H (5.2%) - O (40.43%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
506.53

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
14

>  <logP>
-1.23

>  <topological_PSA>
387.27

>  <molecular_polarizability>
89.71

>  <molecular_polarizability_avg>
90.56

>  <rotatable_bonds>
15

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(=[OH+])C=C3OC(=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(COC(=O)C=CC5=CC=C(O)C(O)=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.23
1.00	-1.23
2.00	-1.23
3.00	-1.23
4.00	-1.23
5.00	-1.24
6.00	-1.32
7.00	-1.75
8.00	-2.73
9.00	-4.28
10.00	-6.17
11.00	-7.89
12.00	-9.21
13.00	-11.36
14.00	-15.11

>  <Balaba_index>
1.08

>  <Harary_index>
379.03

>  <hyper_Wiener_index>
154500

>  <Platt_index>
304

>  <Randic_index>
37.09

>  <Szeged_index>
33546

>  <Wiener_index>
21982

>  <Wiener_polarity>
125

>  <vdwaals_surface_area>
1204.35

>  <Accessible_Surface_Area>
992.21

>  <ASA_positive>
715.65

>  <ASA_negative>
276.56

>  <ASA_hydrophobic>
563.89

>  <ASA_polar>
428.32

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.26
8.00	-0.33
9.00	-1.18
10.00	-1.86
11.00	-2.35
12.00	-4.11
13.00	-7.09
14.00	-9.70

>  <isoelectric_point>
7.46

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.02
6.00	44.18
7.00	44.73
8.00	45.30
9.00	46.18
10.00	46.85
11.00	47.11
12.00	47.95
13.00	49.99
14.00	51.39

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	13.98
6.00	13.82
7.00	13.27
8.00	12.70
9.00	11.82
10.00	11.15
11.00	10.89
12.00	10.05
13.00	8.01
14.00	6.61

>  <refractivity>
228.83

>  <resonant_structures>
200

>  <number_of_bonds>
122

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
23

>  <chain_bonds>
32

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
116

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
27

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
40

>  <number_of_rings>
7

>  <atoms_in_rings>
0;0;1;1;0;1;1;1;1;1;1;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
204.97

>  <maximal_proj_radius>
9.62

>  <minimal_proj_area>
115.04

>  <minimal_proj_radius>
8.60

$$$$
44256840
  Mrv0541 05091616262D          

 44 48  0  0  1  0            999 V2000
    4.9509   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.6995    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2513   -0.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    1.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.7755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -0.7755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 20  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
 22  5  1  6  0  0  0
  5 29  1  0  0  0  0
 19  6  1  1  0  0  0
 21  7  1  1  0  0  0
  8 24  1  0  0  0  0
 25  9  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 30  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 44  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 34 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  CHG  1  12   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000739

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-39-16-4-10(2-3-13(16)32)25-17(7-12-14(33)5-11(31)6-15(12)40-25)41-28-26(23(37)21(35)19(9-30)43-28)44-27-24(38)22(36)20(34)18(8-29)42-27/h2-7.18-24.26-30.34-38H.8-9H2.1H3.(H2-.31.32.33)/p+1/t18?.19?.20-.21-.22?.23?.24-.26?.27+.28-/m1/s1

>  <INCHI_KEY>
InChIKey=GLKWRYCXULXFHP-PRSYSVPESA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.52089538687355

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
625.176860008

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O16

>  <JCHEM_IUPAC>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.20

>  <JCHEM_LOGP>
-1.698

>  <ALOGPS_LOGS>
-2.64

>  <JCHEM_MASS>
625.552

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538788804874959

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395522158114238

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

>  <JCHEM_POLAR_SURFACE_AREA>
261.59

>  <JCHEM_REFRACTIVITY>
153.15309999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.51e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5S)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
625.55

>  <empirical_formula>
C28H33O16

>  <atomic_composition_%w>
C (53.76%) - H (5.32%) - O (40.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
343.57

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-1.70

>  <topological_PSA>
261.59

>  <molecular_polarizability>
59.65

>  <molecular_polarizability_avg>
60.52

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O[C@@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	-1.70
1.00	-1.70
2.00	-1.70
3.00	-1.70
4.00	-1.70
5.00	-1.72
6.00	-1.85
7.00	-2.49
8.00	-3.95
9.00	-6.08
10.00	-8.00
11.00	-9.12
12.00	-9.69
13.00	-10.97
14.00	-13.66

>  <Balaba_index>
1.41

>  <Harary_index>
215.51

>  <hyper_Wiener_index>
30829

>  <Platt_index>
142

>  <Randic_index>
20.96

>  <Szeged_index>
10583

>  <Wiener_index>
6451

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
807.32

>  <Accessible_Surface_Area>
760.67

>  <ASA_positive>
590.72

>  <ASA_negative>
169.95

>  <ASA_hydrophobic>
432.62

>  <ASA_polar>
328.05

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.10
12.00	-2.73
13.00	-4.30
14.00	-6.12

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.30
7.00	31.04
8.00	31.98
9.00	32.76
10.00	32.98
11.00	33.07
12.00	33.58
13.00	34.98
14.00	36.39

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.70
7.00	8.96
8.00	8.02
9.00	7.24
10.00	7.02
11.00	6.93
12.00	6.42
13.00	5.02
14.00	3.61

>  <refractivity>
153.15

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
151.89

>  <maximal_proj_radius>
9.38

>  <minimal_proj_area>
83.99

>  <minimal_proj_radius>
6.84

$$$$
44256839
  Mrv0541 05091616282D          

 42 46  0  0  1  0            999 V2000
    4.9509   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.3654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    9.2513   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.7597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8089   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 21  1  1  6  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
 20  4  1  6  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
 18  6  1  1  0  0  0
 22  7  1  1  0  0  0
  8 23  1  0  0  0  0
 24  9  1  1  0  0  0
 10 25  1  0  0  0  0
 11 28  2  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 42  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 37 38  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000740

>  <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O[C@@H]1OC[C@@H](O)C(O)[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7.15.19-23.25-28.32-36H.8-9H2.1H3.(H2-.29.30.31)/p+1/t15-.19?.20?.21-.22?.23-.25?.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=PYUGATAPBPHGFK-PYZAXGDKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.57859802870094

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
595.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O15

>  <JCHEM_IUPAC>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.42

>  <JCHEM_LOGP>
-1.0255000000000005

>  <ALOGPS_LOGS>
-2.87

>  <JCHEM_MASS>
595.526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538789446102224

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395522207792117

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

>  <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

>  <JCHEM_REFRACTIVITY>
147.19059999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.55e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.5S)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C27H31O15

>  <atomic_composition_%w>
C (54.45%) - H (5.25%) - O (40.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
339.81

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-1.03

>  <topological_PSA>
241.36

>  <molecular_polarizability>
57.15

>  <molecular_polarizability_avg>
57.55

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2OC(CO)[C@@H](O)C(O)C2O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)C=C2C(=[OH+])C=C(O)C=C2O1

>  <logD>
0.00	-1.03
1.00	-1.03
2.00	-1.03
3.00	-1.03
4.00	-1.03
5.00	-1.04
6.00	-1.18
7.00	-1.82
8.00	-3.28
9.00	-5.40
10.00	-7.33
11.00	-8.45
12.00	-9.01
13.00	-10.21
14.00	-12.78

>  <Balaba_index>
1.27

>  <Harary_index>
201.36

>  <hyper_Wiener_index>
26546

>  <Platt_index>
136

>  <Randic_index>
20.01

>  <Szeged_index>
9448

>  <Wiener_index>
5704

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
767.34

>  <Accessible_Surface_Area>
737.42

>  <ASA_positive>
567.29

>  <ASA_negative>
170.13

>  <ASA_hydrophobic>
419.16

>  <ASA_polar>
318.26

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.09
12.00	-2.67
13.00	-4.10
14.00	-5.78

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.30
7.00	29.04
8.00	29.98
9.00	30.76
10.00	30.98
11.00	31.07
12.00	31.55
13.00	32.87
14.00	34.30

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.96
8.00	7.02
9.00	6.24
10.00	6.02
11.00	5.93
12.00	5.45
13.00	4.13
14.00	2.70

>  <refractivity>
147.19

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;0;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
127.78

>  <maximal_proj_radius>
7.84

>  <minimal_proj_area>
98.09

>  <minimal_proj_radius>
6.67

$$$$
PE000741
  Mrv0541 05091616292D          

 67 72  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -1.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540   -1.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8339   -0.3300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1665    0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4990   -0.3299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1665    0.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185   -0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -0.9538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1918   -0.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062   -2.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    0.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -1.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -2.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.9831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556   -0.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 27 15  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 11 33  1  0  0  0  0
 39 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  1  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 49 40  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 48 50  1  1  0  0  0
 47 51  1  6  0  0  0
 46 52  1  1  0  0  0
 52 53  1  0  0  0  0
 23 54  1  6  0  0  0
 24 55  1  1  0  0  0
 25 56  1  6  0  0  0
 26 57  1  1  0  0  0
 27 58  1  6  0  0  0
 35 59  1  6  0  0  0
 36 60  1  1  0  0  0
 37 61  1  6  0  0  0
 38 62  1  1  0  0  0
 39 63  1  6  0  0  0
 46 64  1  6  0  0  0
 47 65  1  6  0  0  0
 48 66  1  1  0  0  0
 49 67  1  6  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000741

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C([O+]=C4C=C(O)C=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C4=C3)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7.19-28.30-36.39-45H.8-10H2.1H3.(H-.37.38)/p+1/t19-.20-.21-.22-.23-.24+.25+.26+.27-.28-.30-.31-.32+.33-/m1/s1

>  <INCHI_KEY>
InChIKey=SAYKPBCLCFGKFE-YHZZWPFKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
19

>  <JCHEM_AVERAGE_POLARIZABILITY>
73.415621147669

>  <JCHEM_DONOR_COUNT>
12

>  <JCHEM_EXACT_MASS>
757.219118752

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C33H41O20

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
-0.53

>  <JCHEM_LOGP>
-3.6888000000000023

>  <ALOGPS_LOGS>
-2.48

>  <JCHEM_MASS>
757.6666

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.39877030327718

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.661493247385527

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648692264801948

>  <JCHEM_POLAR_SURFACE_AREA>
320.51

>  <JCHEM_REFRACTIVITY>
179.33500000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
2.60e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-4.5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
757.67

>  <empirical_formula>
C33H41O20

>  <atomic_composition_%w>
C (52.31%) - H (5.45%) - O (42.23%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
466.40

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
12

>  <logP>
-3.69

>  <topological_PSA>
320.51

>  <molecular_polarizability>
70.92

>  <molecular_polarizability_avg>
73.33

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C(OC4=CC(=[OH+])C=C(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)C4=C3)C3=CC(OC)=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-3.69
1.00	-3.69
2.00	-3.69
3.00	-3.69
4.00	-3.69
5.00	-3.70
6.00	-3.77
7.00	-4.20
8.00	-5.16
9.00	-6.53
10.00	-7.78
11.00	-8.61
12.00	-9.27
13.00	-11.03
14.00	-14.51

>  <Balaba_index>
1.24

>  <Harary_index>
280.57

>  <hyper_Wiener_index>
57591

>  <Platt_index>
256

>  <Randic_index>
30.12

>  <Szeged_index>
17011

>  <Wiener_index>
10708

>  <Wiener_polarity>
101

>  <vdwaals_surface_area>
976.08

>  <Accessible_Surface_Area>
896.27

>  <ASA_positive>
695.39

>  <ASA_negative>
200.88

>  <ASA_hydrophobic>
502.65

>  <ASA_polar>
393.63

>  <charge_distribution>
0.00	1.01
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.28
8.00	-0.25
9.00	-0.80
10.00	-1.00
11.00	-1.22
12.00	-2.40
13.00	-4.90
14.00	-7.31

>  <isoelectric_point>
7.52

>  <H_bonds_acceptors_multiplicity>
38

>  <H_bonds_donors_multiplicity>
12

>  <H_bonds_accep_avg_multiplicity>
0.00	38.00
1.00	38.00
2.00	38.00
3.00	38.00
4.00	38.00
5.00	38.02
6.00	38.18
7.00	38.72
8.00	39.24
9.00	39.80
10.00	39.99
11.00	40.12
12.00	40.87
13.00	42.63
14.00	44.46

>  <H_bonds_donor_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	11.98
6.00	11.82
7.00	11.28
8.00	10.76
9.00	10.20
10.00	10.01
11.00	9.88
12.00	9.13
13.00	7.37
14.00	5.54

>  <refractivity>
179.34

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
41

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
34

>  <number_of_atoms>
94

>  <aliphatic_atoms>
37

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
33

>  <number_of_rings>
6

>  <atoms_in_rings>
0;0;1;1;0;1;1;1;1;1;1;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
5

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
14

>  <stereogenic_tetrahedral_atoms>
14

>  <maximal_proj_area>
168.64

>  <maximal_proj_radius>
10.13

>  <minimal_proj_area>
96.29

>  <minimal_proj_radius>
7.07

$$$$
PE000742
  Mrv0541 05091616312D          

 35 38  0  0  1  0            999 V2000
    1.4289    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0471   -0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7375   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 27 12  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 24 32  1  6  0  0  0
 25 33  1  6  0  0  0
 26 34  1  1  0  0  0
 27 35  1  6  0  0  0
M  CHG  1  22   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000742

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7.17-19.21-22.26-27H.8H2.1H3.(H2-.23.24.25)/p+1/t17-.18+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=KGHFAKPGOXLHAB-RCLSDMTESA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.39425306954738

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.10

>  <JCHEM_LOGP>
1.0912000000000002

>  <ALOGPS_LOGS>
-3.20

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538795589957727

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3955253035299835

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
162.21

>  <JCHEM_REFRACTIVITY>
114.7773

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.94e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
219.00

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.09

>  <topological_PSA>
162.21

>  <molecular_polarizability>
43.42

>  <molecular_polarizability_avg>
42.39

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(OC)=C(O)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.09
1.00	1.09
2.00	1.09
3.00	1.09
4.00	1.09
5.00	1.07
6.00	0.94
7.00	0.30
8.00	-1.16
9.00	-3.29
10.00	-5.21
11.00	-6.32
12.00	-6.80
13.00	-7.51
14.00	-8.81

>  <Balaba_index>
1.34

>  <Harary_index>
129.16

>  <hyper_Wiener_index>
10048

>  <Platt_index>
124

>  <Randic_index>
16.19

>  <Szeged_index>
4193

>  <Wiener_index>
2546

>  <Wiener_polarity>
55

>  <vdwaals_surface_area>
559.40

>  <Accessible_Surface_Area>
606.22

>  <ASA_positive>
476.41

>  <ASA_negative>
129.81

>  <ASA_hydrophobic>
368.77

>  <ASA_polar>
237.45

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.05
12.00	-2.37
13.00	-3.02
14.00	-3.80

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.30
7.00	19.04
8.00	19.98
9.00	20.76
10.00	20.98
11.00	21.05
12.00	21.36
13.00	21.98
14.00	22.72

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.96
8.00	4.02
9.00	3.24
10.00	3.02
11.00	2.95
12.00	2.64
13.00	2.02
14.00	1.28

>  <refractivity>
114.78

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
111.52

>  <maximal_proj_radius>
7.22

>  <minimal_proj_area>
65.62

>  <minimal_proj_radius>
6.63

$$$$
PE000743
  Mrv0541 05091616322D          

 38 41  0  0  0  0            999 V2000
   -1.6500    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.5027    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2079   -2.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9224   -2.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9224   -1.3848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2079   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6368   -0.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -3.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -3.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   -0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  1  1  0  0  0
 24 25  1  0  0  0  0
 24 30  1  6  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 31 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000743

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7.17-20.22-23.27-29H.8H2.1H3.(H2-.24.25.26)/p+1/t17-.18-.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.12798318757068

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
0.41869999999999963

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.538794373972953

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.395525209261993

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
182.44

>  <JCHEM_REFRACTIVITY>
120.73979999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
205.40

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.42

>  <topological_PSA>
182.44

>  <molecular_polarizability>
45.91

>  <molecular_polarizability_avg>
45.13

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.42
1.00	0.42
2.00	0.42
3.00	0.42
4.00	0.42
5.00	0.40
6.00	0.27
7.00	-0.37
8.00	-1.83
9.00	-3.96
10.00	-5.88
11.00	-7.00
12.00	-7.51
13.00	-8.38
14.00	-10.11

>  <Balaba_index>
1.50

>  <Harary_index>
141.81

>  <hyper_Wiener_index>
12166

>  <Platt_index>
136

>  <Randic_index>
17.44

>  <Szeged_index>
5168

>  <Wiener_index>
2994

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
597.31

>  <Accessible_Surface_Area>
604.50

>  <ASA_positive>
472.76

>  <ASA_negative>
131.74

>  <ASA_hydrophobic>
355.24

>  <ASA_polar>
249.27

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.66
7.00	-0.16
8.00	-1.08
9.00	-1.77
10.00	-1.98
11.00	-2.07
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.82

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.04
8.00	21.98
9.00	22.76
10.00	22.98
11.00	23.06
12.00	23.43
13.00	24.29
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.96
8.00	5.02
9.00	4.24
10.00	4.02
11.00	3.94
12.00	3.57
13.00	2.71
14.00	1.81

>  <refractivity>
120.74

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.92

>  <maximal_proj_radius>
7.41

>  <minimal_proj_area>
69.00

>  <minimal_proj_radius>
6.29

$$$$
23724697
  Mrv0541 05091616332D          

 44 47  0  0  1  0            999 V2000
    5.2223   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.6812    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079   -1.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9369   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
 18  2  1  6  0  0  0
  2 25  1  0  0  0  0
 19  3  1  1  0  0  0
 22  4  1  6  0  0  0
  4 24  1  0  0  0  0
 21  5  1  1  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7 26  2  0  0  0  0
  7 31  1  0  0  0  0
  8 25  2  0  0  0  0
  9 29  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 35  2  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 43  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 27 30  1  0  0  0  0
 28 35  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  2  0  0  0  0
 32 38  1  0  0  0  0
 33 43  1  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  2  0  0  0  0
 39 40  2  0  0  0  0
 41 44  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000745

>  <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H24O17/c28-11-4-14(30)12-6-17(25(41-16(12)5-11)10-1-2-13(29)15(31)3-10)42-27-24(39)26(44-22(37)8-20(34)35)23(38)18(43-27)9-40-21(36)7-19(32)33/h1-6.18.23-24.26-27.38-39H.7-9H2.(H5-.28.29.30.31.32.33.34.35)/p+1/t18-.23-.24-.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=CXGHPQSURHQOBH-MQWSOPDOSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.23182632453504

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
621.109174374

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H25O17

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
2.47

>  <JCHEM_LOGP>
0.9639999999999981

>  <ALOGPS_LOGS>
-3.30

>  <JCHEM_MASS>
621.4772

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.5987296171989565

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9949067042777644

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6639033865765542

>  <JCHEM_POLAR_SURFACE_AREA>
280.17999999999995

>  <JCHEM_REFRACTIVITY>
147.24869999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
12

>  <ALOGPS_SOLUBILITY>
3.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5R.6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5R.6R)-4-[(2-carboxyacetyl)oxy]-6-{[(2-carboxyacetyl)oxy]methyl}-3.5-dihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-1??-chromen-1-ylium

>  <mass>
621.48

>  <empirical_formula>
C27H25O17

>  <atomic_composition_%w>
C (52.18%) - H (4.05%) - O (43.77%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
169.16

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
0.96

>  <topological_PSA>
280.18

>  <molecular_polarizability>
56.67

>  <molecular_polarizability_avg>
56.94

>  <rotatable_bonds>
12

>  <SMILES_format>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1OC(=O)CC(O)=O

>  <logD>
0.00	0.96
1.00	0.96
2.00	0.92
3.00	0.61
4.00	-0.60
5.00	-2.47
6.00	-4.51
7.00	-6.63
8.00	-8.73
9.00	-11.11
10.00	-13.02
11.00	-13.99
12.00	-14.78
13.00	-16.44
14.00	-18.82

>  <Balaba_index>
1.49

>  <Harary_index>
208.47

>  <hyper_Wiener_index>
34186

>  <Platt_index>
136

>  <Randic_index>
20.73

>  <Szeged_index>
10411

>  <Wiener_index>
6793

>  <Wiener_polarity>
74

>  <vdwaals_surface_area>
763.78

>  <Accessible_Surface_Area>
779.13

>  <ASA_positive>
496.10

>  <ASA_negative>
283.03

>  <ASA_hydrophobic>
339.34

>  <ASA_polar>
439.79

>  <charge_distribution>
0.00	1.00
1.00	0.99
2.00	0.86
3.00	0.18
4.00	-0.74
5.00	-1.02
6.00	-1.35
7.00	-2.25
8.00	-3.33
9.00	-3.90
10.00	-4.03
11.00	-4.32
12.00	-5.21
13.00	-6.25
14.00	-6.86

>  <isoelectric_point>
3.16

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.01
2.00	28.10
3.00	28.67
4.00	29.67
5.00	30.00
6.00	30.30
7.00	31.10
8.00	32.21
9.00	32.88
10.00	33.02
11.00	33.25
12.00	34.10
13.00	35.21
14.00	35.85

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.90
3.00	7.33
4.00	6.33
5.00	6.00
6.00	5.70
7.00	4.90
8.00	3.79
9.00	3.12
10.00	2.98
11.00	2.75
12.00	1.90
13.00	0.79
14.00	0.15

>  <refractivity>
147.25

>  <resonant_structures>
200

>  <number_of_bonds>
72

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
69

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
22

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;0;1;0;1;1;0;0;2;2;1;0;1;0;1;1;1;1;1;1;1;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
137.65

>  <maximal_proj_radius>
8.54

>  <minimal_proj_area>
90.69

>  <minimal_proj_radius>
8.71

$$$$
PE000748
  Mrv0541 05091616342D          

 39 42  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -2.1073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835   -0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
 27 38  1  1  0  0  0
 28 39  1  6  0  0  0
M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000748

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(OC)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6.16-19.22-23.28-30H.7H2.1H3.(H3-.24.25.26.27)/p+1/t16-.17-.18+.19-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=JMQNGULBWFJHCJ-NFSXTHTRSA-O

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.172555990015674

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
479.1189512

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O12

>  <JCHEM_IUPAC>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
0.1343000000000003

>  <ALOGPS_LOGS>
-2.96

>  <JCHEM_MASS>
479.4108

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.576276841954222

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968959855342336

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
202.67

>  <JCHEM_REFRACTIVITY>
122.72069999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.70e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
479.41

>  <empirical_formula>
C22H23O12

>  <atomic_composition_%w>
C (55.12%) - H (4.84%) - O (40.05%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
198.35

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
0.13

>  <topological_PSA>
202.67

>  <molecular_polarizability>
46.56

>  <molecular_polarizability_avg>
46.16

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.13
1.00	0.13
2.00	0.13
3.00	0.13
4.00	0.13
5.00	0.12
6.00	-0.01
7.00	-0.65
8.00	-2.03
9.00	-3.94
10.00	-5.93
11.00	-7.80
12.00	-9.42
13.00	-11.02
14.00	-12.95

>  <Balaba_index>
1.47

>  <Harary_index>
148.48

>  <hyper_Wiener_index>
13358

>  <Platt_index>
140

>  <Randic_index>
17.85

>  <Szeged_index>
5576

>  <Wiener_index>
3235

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
606.78

>  <Accessible_Surface_Area>
613.53

>  <ASA_positive>
470.76

>  <ASA_negative>
142.77

>  <ASA_hydrophobic>
333.05

>  <ASA_polar>
280.48

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.13
8.00	-0.92
9.00	-1.65
10.00	-2.46
11.00	-2.98
12.00	-3.46
13.00	-4.38
14.00	-5.29

>  <isoelectric_point>
6.86

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.04
6.00	22.30
7.00	23.01
8.00	23.82
9.00	24.58
10.00	25.29
11.00	25.90
12.00	26.41
13.00	27.29
14.00	28.19

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	7.96
6.00	7.70
7.00	6.99
8.00	6.18
9.00	5.42
10.00	4.71
11.00	4.10
12.00	3.59
13.00	2.71
14.00	1.81

>  <refractivity>
122.72

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;0;0;1;1;1;1;1;0;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
123.73

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
66.02

>  <minimal_proj_radius>
7.18

$$$$
PE000749
  Mrv0541 05091616362D          

 35 38  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0471   -0.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7375   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 26 11  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 24 28  1  6  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 25 34  1  6  0  0  0
 26 35  1  1  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000749

>  <SMILES>
[H][C@]1(CO)O[C@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(OC)C=C2)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7.17-19.21-22.26-27H.8H2.1H3.(H2-.23.24.25)/p+1/t17-.18-.19+.21+/m1/s1

>  <INCHI_KEY>
InChIKey=FXNWBJIHSLHFRS-BNDYYXHWSA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.2205322713759

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.12

>  <JCHEM_LOGP>
1.0912000000000002

>  <ALOGPS_LOGS>
-3.18

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.584663722003877

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.39904008568149

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
162.21

>  <JCHEM_REFRACTIVITY>
114.77729999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2R.3S.4S.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
226.58

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.09

>  <topological_PSA>
162.21

>  <molecular_polarizability>
43.42

>  <molecular_polarizability_avg>
42.22

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C=C2)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	1.09
1.00	1.09
2.00	1.09
3.00	1.09
4.00	1.09
5.00	1.07
6.00	0.94
7.00	0.31
8.00	-1.05
9.00	-2.87
10.00	-4.62
11.00	-5.89
12.00	-6.68
13.00	-7.50
14.00	-8.81

>  <Balaba_index>
1.33

>  <Harary_index>
128.86

>  <hyper_Wiener_index>
10262

>  <Platt_index>
124

>  <Randic_index>
16.19

>  <Szeged_index>
4237

>  <Wiener_index>
2568

>  <Wiener_polarity>
55

>  <vdwaals_surface_area>
560.88

>  <Accessible_Surface_Area>
610.30

>  <ASA_positive>
480.33

>  <ASA_negative>
129.97

>  <ASA_hydrophobic>
356.82

>  <ASA_polar>
253.48

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.90
11.00	-2.04
12.00	-2.37
13.00	-3.02
14.00	-3.80

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.30
7.00	19.01
8.00	19.78
9.00	20.42
10.00	20.90
11.00	21.04
12.00	21.36
13.00	21.98
14.00	22.72

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.99
8.00	4.22
9.00	3.58
10.00	3.10
11.00	2.96
12.00	2.64
13.00	2.02
14.00	1.28

>  <refractivity>
114.78

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
104.38

>  <maximal_proj_radius>
7.88

>  <minimal_proj_area>
66.80

>  <minimal_proj_radius>
5.51

$$$$
PE000750
  Mrv0541 05091616372D          

 38 41  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  1  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  6  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000750

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7.17-20.22-23.27-29H.8H2.1H3.(H2-.24.25.26)/p+1/t17-.18+.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=CNTWHHYMFNSRNJ-VRRLNDPFSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.20362856734003

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.62

>  <JCHEM_LOGP>
0.41869999999999963

>  <ALOGPS_LOGS>
-2.99

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.5846623608528665

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039990648554

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
182.44

>  <JCHEM_REFRACTIVITY>
120.73979999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5R.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
261.02

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.42

>  <topological_PSA>
182.44

>  <molecular_polarizability>
45.91

>  <molecular_polarizability_avg>
45.18

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.42
1.00	0.42
2.00	0.42
3.00	0.42
4.00	0.42
5.00	0.40
6.00	0.27
7.00	-0.36
8.00	-1.72
9.00	-3.54
10.00	-5.30
11.00	-6.56
12.00	-7.39
13.00	-8.37
14.00	-10.11

>  <Balaba_index>
1.49

>  <Harary_index>
141.50

>  <hyper_Wiener_index>
12405

>  <Platt_index>
136

>  <Randic_index>
17.44

>  <Szeged_index>
5216

>  <Wiener_index>
3018

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
596.67

>  <Accessible_Surface_Area>
613.78

>  <ASA_positive>
484.89

>  <ASA_negative>
128.89

>  <ASA_hydrophobic>
363.03

>  <ASA_polar>
250.75

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.90
11.00	-2.06
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.01
8.00	21.78
9.00	22.42
10.00	22.90
11.00	23.05
12.00	23.42
13.00	24.29
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.99
8.00	5.22
9.00	4.58
10.00	4.10
11.00	3.95
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
120.74

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
122.72

>  <maximal_proj_radius>
7.95

>  <minimal_proj_area>
65.80

>  <minimal_proj_radius>
6.61

$$$$
PE000751
  Mrv0541 05091616382D          

 38 41  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -2.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -2.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    0.5570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 27 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
  4 33  1  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000751

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7.17-20.22-23.27-29H.8H2.1H3.(H2-.24.25.26)/p+1/t17-.18-.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=CNTWHHYMFNSRNJ-OUUKCGNVSA-O

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.22040027794251

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
463.124036578

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C22H23O11

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.62

>  <JCHEM_LOGP>
0.41869999999999963

>  <ALOGPS_LOGS>
-2.99

>  <JCHEM_MASS>
463.4114

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.5846623608528665

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039990648554

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

>  <JCHEM_POLAR_SURFACE_AREA>
182.44

>  <JCHEM_REFRACTIVITY>
120.73979999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
463.41

>  <empirical_formula>
C22H23O11

>  <atomic_composition_%w>
C (57.02%) - H (5%) - O (37.98%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
252.00

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
0.42

>  <topological_PSA>
182.44

>  <molecular_polarizability>
45.91

>  <molecular_polarizability_avg>
45.14

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	0.42
1.00	0.42
2.00	0.42
3.00	0.42
4.00	0.42
5.00	0.40
6.00	0.27
7.00	-0.36
8.00	-1.72
9.00	-3.54
10.00	-5.30
11.00	-6.56
12.00	-7.39
13.00	-8.37
14.00	-10.11

>  <Balaba_index>
1.49

>  <Harary_index>
141.50

>  <hyper_Wiener_index>
12405

>  <Platt_index>
136

>  <Randic_index>
17.44

>  <Szeged_index>
5216

>  <Wiener_index>
3018

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
596.66

>  <Accessible_Surface_Area>
611.88

>  <ASA_positive>
483.60

>  <ASA_negative>
128.28

>  <ASA_hydrophobic>
362.77

>  <ASA_polar>
249.11

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.90
11.00	-2.06
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.04
6.00	20.30
7.00	21.01
8.00	21.78
9.00	22.42
10.00	22.90
11.00	23.05
12.00	23.42
13.00	24.29
14.00	25.19

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	6.96
6.00	6.70
7.00	5.99
8.00	5.22
9.00	4.58
10.00	4.10
11.00	3.95
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
120.74

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
120.22

>  <maximal_proj_radius>
7.96

>  <minimal_proj_area>
64.77

>  <minimal_proj_radius>
6.28

$$$$
PE000752
  Mrv0541 05091616392D          

 53 57  0  0  0  0            999 V2000
    1.3263    0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -0.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6118   -1.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -3.5772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5316   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -2.3397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3263   -3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5316   -4.8147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2460   -4.4022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9605   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -2.3397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -5.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    3.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7853    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.7553   -0.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -4.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    1.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1842    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -2.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -3.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -3.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -2.9898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -5.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -5.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5551   -5.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  6  0  0  0
 17 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 11 40  1  6  0  0  0
  2  1  1  1  0  0  0
 15 41  1  6  0  0  0
  7  6  1  1  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
  2 44  1  6  0  0  0
  4 45  1  6  0  0  0
  7 46  1  6  0  0  0
  9 47  1  1  0  0  0
 11 48  1  1  0  0  0
 12 49  1  6  0  0  0
 13 50  1  1  0  0  0
 15 51  1  1  0  0  0
 16 52  1  1  0  0  0
 17 53  1  6  0  0  0
M  CHG  1  39   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000752

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(OC)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8.10.19-25.27-28.32-37H.9H2.1-2H3.(H2-.29.30.31)/p+1/t10-.19+.20-.21+.22+.23-.24+.25+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=CLKYQBTVJZYKOK-HUJUZFAXSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
58.84351542157478

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
609.181945386

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O15

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.79

>  <JCHEM_LOGP>
-0.6123999999999983

>  <ALOGPS_LOGS>
-2.94

>  <JCHEM_MASS>
609.5526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.584654228171502

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.399039422873527

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

>  <JCHEM_POLAR_SURFACE_AREA>
241.35999999999999

>  <JCHEM_REFRACTIVITY>
151.6094

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
7.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
609.55

>  <empirical_formula>
C28H33O15

>  <atomic_composition_%w>
C (55.17%) - H (5.46%) - O (39.37%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
290.65

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-0.61

>  <topological_PSA>
241.36

>  <molecular_polarizability>
58.98

>  <molecular_polarizability_avg>
58.94

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(OC)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.61
1.00	-0.61
2.00	-0.61
3.00	-0.61
4.00	-0.61
5.00	-0.63
6.00	-0.76
7.00	-1.39
8.00	-2.75
9.00	-4.58
10.00	-6.33
11.00	-7.62
12.00	-8.60
13.00	-10.23
14.00	-13.10

>  <Balaba_index>
1.15

>  <Harary_index>
203.36

>  <hyper_Wiener_index>
34398

>  <Platt_index>
200

>  <Randic_index>
23.80

>  <Szeged_index>
10732

>  <Wiener_index>
6570

>  <Wiener_polarity>
81

>  <vdwaals_surface_area>
792.93

>  <Accessible_Surface_Area>
727.68

>  <ASA_positive>
570.10

>  <ASA_negative>
157.59

>  <ASA_hydrophobic>
455.42

>  <ASA_polar>
272.27

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.91
11.00	-2.18
12.00	-3.14
13.00	-4.83
14.00	-6.21

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.30
7.00	29.01
8.00	29.78
9.00	30.42
10.00	30.90
11.00	31.10
12.00	31.77
13.00	33.22
14.00	34.55

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.99
8.00	7.22
9.00	6.58
10.00	6.10
11.00	5.90
12.00	5.23
13.00	3.78
14.00	2.45

>  <refractivity>
151.61

>  <resonant_structures>
200

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
17

>  <chain_bonds>
18

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;0;0;1;1;1;0;1;1;1;0;1;1;1;0;0;0;1;1;1;1;1;1;0;0;1;1;1;0;1;2;2;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
141.73

>  <maximal_proj_radius>
8.95

>  <minimal_proj_area>
87.07

>  <minimal_proj_radius>
7.46

$$$$
PE000753
  Mrv0541 05091616412D          

 51 55  0  0  1  0            999 V2000
    1.6331    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.3732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248   -0.7857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.0232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103   -2.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -1.6107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9186   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9186   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6331   -1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -1.6107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7765   -2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7765   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3475    0.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    0.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682   -0.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3682    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393    2.1018    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.6331    4.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406    0.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -2.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -2.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -1.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -1.4674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.0881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  2  0  0  0  0
  9 41  1  0  0  0  0
  4 42  1  0  0  0  0
 12 43  1  6  0  0  0
 14 44  1  6  0  0  0
 17 45  1  1  0  0  0
 19 46  1  6  0  0  0
 21 47  1  1  0  0  0
 23 48  1  6  0  0  0
 26 49  1  1  0  0  0
 28 50  1  6  0  0  0
 30 51  1  1  0  0  0
M  CHG  1  41   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000753

>  <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@]([H])(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(OC)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-37-16-3-2-10(4-14(16)31)24-18(7-12-13(30)5-11(29)6-17(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7.15.19-23.25-28.32-36H.8-9H2.1H3.(H2-.29.30.31)/p+1/t15-.19-.20+.21-.22+.23-.25-.26+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=NZLZAGYUNATZMP-UVSNCIQKSA-O

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.62117716318764

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
595.166295322

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C27H31O15

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.14

>  <JCHEM_LOGP>
-1.0255000000000005

>  <ALOGPS_LOGS>
-2.83

>  <JCHEM_MASS>
595.526

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.584657449541346

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.399037007095548

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682626249

>  <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

>  <JCHEM_REFRACTIVITY>
147.19060000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
9.40e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-4.5-dihydroxy-6-(hydroxymethyl)-3-{[(2S.3R.4S.5R)-3.4.5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
595.53

>  <empirical_formula>
C27H31O15

>  <atomic_composition_%w>
C (54.45%) - H (5.25%) - O (40.3%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
322.58

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
9

>  <logP>
-1.03

>  <topological_PSA>
241.36

>  <molecular_polarizability>
57.15

>  <molecular_polarizability_avg>
57.62

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(O)CO[C@@]([H])(O[C@]2([H])[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.03
1.00	-1.03
2.00	-1.03
3.00	-1.03
4.00	-1.03
5.00	-1.04
6.00	-1.17
7.00	-1.80
8.00	-3.17
9.00	-4.99
10.00	-6.74
11.00	-8.01
12.00	-8.89
13.00	-10.19
14.00	-12.78

>  <Balaba_index>
1.27

>  <Harary_index>
201.00

>  <hyper_Wiener_index>
26911

>  <Platt_index>
190

>  <Randic_index>
23.11

>  <Szeged_index>
9514

>  <Wiener_index>
5737

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
766.47

>  <Accessible_Surface_Area>
748.60

>  <ASA_positive>
584.13

>  <ASA_negative>
164.47

>  <ASA_hydrophobic>
437.10

>  <ASA_polar>
311.50

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.90
11.00	-2.09
12.00	-2.67
13.00	-4.10
14.00	-5.78

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.00
2.00	28.00
3.00	28.00
4.00	28.00
5.00	28.04
6.00	28.30
7.00	29.01
8.00	29.78
9.00	30.42
10.00	30.90
11.00	31.06
12.00	31.55
13.00	32.87
14.00	34.30

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	8.96
6.00	8.70
7.00	7.99
8.00	7.22
9.00	6.58
10.00	6.10
11.00	5.94
12.00	5.45
13.00	4.13
14.00	2.70

>  <refractivity>
147.19

>  <resonant_structures>
200

>  <number_of_bonds>
77

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
73

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;0;1;1;1;1;1;1;0;1;1;1;0;0;1;0;1;0;1;0;1;1;1;1;0;1;0;1;0;1;2;1;0;1;1;0;1;2;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
9

>  <stereogenic_tetrahedral_atoms>
9

>  <maximal_proj_area>
136.12

>  <maximal_proj_radius>
8.21

>  <minimal_proj_area>
85.93

>  <minimal_proj_radius>
7.57

$$$$
PE000754
  Mrv0541 05091616422D          

 35 38  0  0  1  0            999 V2000
    1.4289    1.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0471   -0.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7375   -0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -2.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201   -1.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 21  1  0  0  0  0
 26 11  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 23 32  1  6  0  0  0
 24 33  1  6  0  0  0
 25 34  1  1  0  0  0
 26 35  1  6  0  0  0
M  CHG  1  21   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000754

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-28-14-3-2-9(4-13(14)25)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-12(24)5-10(23)6-15(11)29-20/h2-7.17-19.21-22.26-27H.8H2.1H3.(H2-.23.24.25)/p+1/t17-.18+.19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=FXNWBJIHSLHFRS-RCLSDMTESA-O

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.42136226552644

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
433.113471892

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C21H21O10

>  <JCHEM_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.12

>  <JCHEM_LOGP>
1.0912000000000002

>  <ALOGPS_LOGS>
-3.18

>  <JCHEM_MASS>
433.3854

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.584663722003877

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.39904008568149

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

>  <JCHEM_POLAR_SURFACE_AREA>
162.21

>  <JCHEM_REFRACTIVITY>
114.77729999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4R.5R)-3.4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5.7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-1??-chromen-1-ylium

>  <mass>
433.39

>  <empirical_formula>
C21H21O10

>  <atomic_composition_%w>
C (58.2%) - H (4.88%) - O (36.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
218.90

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
1.09

>  <topological_PSA>
162.21

>  <molecular_polarizability>
43.42

>  <molecular_polarizability_avg>
42.42

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(=[OH+])C3=C2)C2=CC(O)=C(OC)C=C2)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.09
1.00	1.09
2.00	1.09
3.00	1.09
4.00	1.09
5.00	1.07
6.00	0.94
7.00	0.31
8.00	-1.05
9.00	-2.87
10.00	-4.62
11.00	-5.89
12.00	-6.68
13.00	-7.50
14.00	-8.81

>  <Balaba_index>
1.33

>  <Harary_index>
128.86

>  <hyper_Wiener_index>
10262

>  <Platt_index>
124

>  <Randic_index>
16.19

>  <Szeged_index>
4237

>  <Wiener_index>
2568

>  <Wiener_polarity>
55

>  <vdwaals_surface_area>
559.51

>  <Accessible_Surface_Area>
607.66

>  <ASA_positive>
482.16

>  <ASA_negative>
125.50

>  <ASA_hydrophobic>
369.21

>  <ASA_polar>
238.46

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.67
7.00	-0.12
8.00	-0.87
9.00	-1.44
10.00	-1.90
11.00	-2.04
12.00	-2.37
13.00	-3.02
14.00	-3.80

>  <isoelectric_point>
6.87

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.04
6.00	18.30
7.00	19.01
8.00	19.78
9.00	20.42
10.00	20.90
11.00	21.04
12.00	21.36
13.00	21.98
14.00	22.72

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	5.96
6.00	5.70
7.00	4.99
8.00	4.22
9.00	3.58
10.00	3.10
11.00	2.96
12.00	2.64
13.00	2.02
14.00	1.28

>  <refractivity>
114.78

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
52

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;1;1;1;1;1;1;0;1;2;1;0;1;1;0;1;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
116.58

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
59.05

>  <minimal_proj_radius>
6.20

$$$$
PE000757
  Mrv0541 05091616442D          

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 60 80  1  6  0  0  0
 61 81  1  1  0  0  0
 62 82  1  6  0  0  0
M  CHG  1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000757

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C=C(O[C@]2([H])O[C@]([H])(COC(=O)\C=C\C4=CC(O)=C(O)C=C4)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(=[O+]3)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12.27-29.31-38.40-45.51-58H.13-15H2.1H3.(H3-.46.47.48.49.50)/p+1/t27-.28-.29-.31-.32-.33-.34+.35+.36+.37-.38-.40-.41-.42+.43-/m1/s1

>  <INCHI_KEY>
InChIKey=DGVPBUDMTNUREK-FRWPPZSRSA-O

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
91.97917105272117

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
949.261377496

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C43H49O24

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4.5-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
1.27

>  <JCHEM_LOGP>
-1.2320000000000046

>  <ALOGPS_LOGS>
-3.14

>  <JCHEM_MASS>
949.8348

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.337462642396366

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263280227702

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6789468869085615

>  <JCHEM_POLAR_SURFACE_AREA>
387.2700000000001

>  <JCHEM_REFRACTIVITY>
228.82700000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
15

>  <ALOGPS_SOLUBILITY>
7.15e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4.5-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4.5-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
949.83

>  <empirical_formula>
C43H49O24

>  <atomic_composition_%w>
C (54.37%) - H (5.2%) - O (40.43%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
473.72

>  <H_bonds_acceptors>
23

>  <H_bonds_donors>
14

>  <logP>
-1.23

>  <topological_PSA>
387.27

>  <molecular_polarizability>
89.71

>  <molecular_polarizability_avg>
91.96

>  <rotatable_bonds>
15

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC(=[OH+])C=C3OC(=C(O[C@]4([H])O[C@]([H])(COC(=O)C=CC5=CC(O)=C(O)C=C5)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C23)C2=CC=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.23
1.00	-1.23
2.00	-1.23
3.00	-1.23
4.00	-1.23
5.00	-1.24
6.00	-1.32
7.00	-1.75
8.00	-2.73
9.00	-4.28
10.00	-6.17
11.00	-7.89
12.00	-9.21
13.00	-11.36
14.00	-15.11

>  <Balaba_index>
1.13

>  <Harary_index>
382.78

>  <hyper_Wiener_index>
136216

>  <Platt_index>
304

>  <Randic_index>
37.09

>  <Szeged_index>
32274

>  <Wiener_index>
20962

>  <Wiener_polarity>
125

>  <vdwaals_surface_area>
1204.20

>  <Accessible_Surface_Area>
1017.84

>  <ASA_positive>
734.55

>  <ASA_negative>
283.29

>  <ASA_hydrophobic>
575.71

>  <ASA_polar>
442.13

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.82
7.00	0.26
8.00	-0.33
9.00	-1.18
10.00	-1.86
11.00	-2.35
12.00	-4.11
13.00	-7.09
14.00	-9.70

>  <isoelectric_point>
7.46

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.02
6.00	44.18
7.00	44.73
8.00	45.30
9.00	46.18
10.00	46.85
11.00	47.11
12.00	47.95
13.00	49.99
14.00	51.39

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	13.98
6.00	13.82
7.00	13.27
8.00	12.70
9.00	11.82
10.00	11.15
11.00	10.89
12.00	10.05
13.00	8.01
14.00	6.61

>  <refractivity>
228.83

>  <resonant_structures>
200

>  <number_of_bonds>
122

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
50

>  <aromatic_bonds>
23

>  <chain_bonds>
32

>  <number_of_ring_bonds>
41

>  <number_of_atoms>
116

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
22

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
27

>  <cyclomatic_num>
7

>  <C_rings>
3

>  <atom_in_ring>
40

>  <number_of_rings>
7

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
208.59

>  <maximal_proj_radius>
10.63

>  <minimal_proj_area>
130.76

>  <minimal_proj_radius>
8.85

$$$$
PE000758
  Mrv0541 05091616452D          

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M  CHG  1  11   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000758

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(OC)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-19(33)21(35)23(37)27(41-9)40-8-18-20(34)22(36)24(38)28(44-18)43-17-7-12-13(30)5-11(29)6-16(12)42-25(17)10-3-14(31)26(39-2)15(32)4-10/h3-7.9.18-24.27-28.33-38H.8H2.1-2H3.(H3-.29.30.31.32)/p+1/t9-.18+.19-.20+.21+.22-.23+.24+.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=SFXLOSJBJDDYOX-DKNVIHETSA-O

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.03780968425981

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
625.176860008

>  <JCHEM_FORMAL_CHARGE>
1

>  <JCHEM_FORMULA>
C28H33O16

>  <JCHEM_IUPAC>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <ALOGPS_LOGP>
0.77

>  <JCHEM_LOGP>
-0.8967999999999998

>  <ALOGPS_LOGS>
-2.90

>  <JCHEM_MASS>
625.552

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.576270213649936

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.396895515559923

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426

>  <JCHEM_POLAR_SURFACE_AREA>
261.59

>  <JCHEM_REFRACTIVITY>
153.59029999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
8.23e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium

>  <IUPAC_name>
2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-({[(2R.3R.4R.5R.6S)-3.4.5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1??-chromen-1-ylium

>  <mass>
625.55

>  <empirical_formula>
C28H33O16

>  <atomic_composition_%w>
C (53.76%) - H (5.32%) - O (40.92%)

>  <formal_charge>
1

>  <energy_(kcal/mol)>
295.90

>  <H_bonds_acceptors>
16

>  <H_bonds_donors>
10

>  <logP>
-0.90

>  <topological_PSA>
261.59

>  <molecular_polarizability>
59.64

>  <molecular_polarizability_avg>
60.09

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(=[OH+])C4=C3)C3=CC(O)=C(OC)C(O)=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.90
1.00	-0.90
2.00	-0.90
3.00	-0.90
4.00	-0.90
5.00	-0.91
6.00	-1.05
7.00	-1.68
8.00	-3.06
9.00	-4.97
10.00	-6.96
11.00	-8.85
12.00	-10.60
13.00	-12.68
14.00	-15.32

>  <Balaba_index>
1.31

>  <Harary_index>
211.05

>  <hyper_Wiener_index>
36422

>  <Platt_index>
204

>  <Randic_index>
24.21

>  <Szeged_index>
11310

>  <Wiener_index>
6928

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
802.62

>  <Accessible_Surface_Area>
751.78

>  <ASA_positive>
573.57

>  <ASA_negative>
178.21

>  <ASA_hydrophobic>
429.10

>  <ASA_polar>
322.68

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.96
6.00	0.69
7.00	-0.02
8.00	-0.83
9.00	-1.63
10.00	-2.47
11.00	-3.10
12.00	-4.13
13.00	-5.83
14.00	-7.21

>  <isoelectric_point>
6.97

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.00
2.00	30.00
3.00	30.00
4.00	30.00
5.00	30.04
6.00	30.30
7.00	31.01
8.00	31.82
9.00	32.58
10.00	33.29
11.00	33.94
12.00	34.69
13.00	35.90
14.00	37.08

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	9.96
6.00	9.70
7.00	8.99
8.00	8.18
9.00	7.42
10.00	6.71
11.00	6.06
12.00	5.31
13.00	4.10
14.00	2.92

>  <refractivity>
153.59

>  <resonant_structures>
200

>  <number_of_bonds>
81

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
77

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;1;1;1;1;2;2;1;1;1;1;0;0;0;1;1;1;1;1;0;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
138.09

>  <maximal_proj_radius>
8.75

>  <minimal_proj_area>
89.54

>  <minimal_proj_radius>
7.31

$$$$
PE000762
  Mrv0541 05091616462D          

 37 39  0  0  0  0            999 V2000
   -1.7855   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289   -2.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9289   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2144   -3.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5000   -3.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5000   -2.5575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7855   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3578   -2.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6434   -1.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -2.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865   -4.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -4.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -3.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -2.7008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 26  1  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000762

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O11/c22-10-4-1-9(2-5-10)3-6-12(24)15-13(25)7-11(23)8-14(15)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-2.4-5.7-8.16-19.21-23.25-28H.3.6H2.(H.29.30)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=YFJJAJIWPWXWJJ-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.328996903224244

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
450.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{3.5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.40

>  <JCHEM_LOGP>
1.2977469773333334

>  <ALOGPS_LOGS>
-2.49

>  <JCHEM_MASS>
450.3928

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.89128193055637

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.822131486254365

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6612763023739463

>  <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

>  <JCHEM_REFRACTIVITY>
105.71909999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.47e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{3.5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{3.5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
450.39

>  <empirical_formula>
C21H22O11

>  <atomic_composition_%w>
C (56%) - H (4.92%) - O (39.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
188.91

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
1.30

>  <topological_PSA>
194.21

>  <molecular_polarizability>
41.65

>  <molecular_polarizability_avg>
42.15

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.30
1.00	1.29
2.00	1.24
3.00	0.90
4.00	0.09
5.00	-0.86
6.00	-1.73
7.00	-2.20
8.00	-2.58
9.00	-3.45
10.00	-4.72
11.00	-6.18
12.00	-7.78
13.00	-9.43
14.00	-11.28

>  <Balaba_index>
1.55

>  <Harary_index>
130.27

>  <hyper_Wiener_index>
13535

>  <Platt_index>
128

>  <Randic_index>
16.80

>  <Szeged_index>
4380

>  <Wiener_index>
3019

>  <Wiener_polarity>
54

>  <vdwaals_surface_area>
575.44

>  <Accessible_Surface_Area>
559.50

>  <ASA_positive>
361.05

>  <ASA_negative>
198.44

>  <ASA_hydrophobic>
299.89

>  <ASA_polar>
259.61

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.60
4.00	-0.94
5.00	-0.99
6.00	-1.01
7.00	-1.12
8.00	-1.60
9.00	-2.19
10.00	-2.87
11.00	-3.59
12.00	-4.37
13.00	-5.29
14.00	-6.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.13
3.00	22.60
4.00	22.94
5.00	22.99
6.00	23.01
7.00	23.11
8.00	23.59
9.00	24.18
10.00	24.88
11.00	25.62
12.00	26.34
13.00	27.22
14.00	27.98

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.87
3.00	6.40
4.00	6.06
5.00	6.01
6.00	5.99
7.00	5.89
8.00	5.41
9.00	4.82
10.00	4.12
11.00	3.38
12.00	2.66
13.00	1.78
14.00	1.02

>  <refractivity>
105.72

>  <resonant_structures>
15

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
54

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
104.88

>  <maximal_proj_radius>
7.51

>  <minimal_proj_area>
66.06

>  <minimal_proj_radius>
6.38

$$$$
PE000766
  Mrv0541 05091616472D          

 24 26  0  0  0  0            999 V2000
   -1.7859   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 13 24  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000766

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(OC)=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6.13.16-20H.7H2.1H3/t13-.16-/m1/s1

>  <INCHI_KEY>
InChIKey=NJHJXXLBWQXMRO-CZUORRHYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.371704290772602

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
304.094688244

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O6

>  <JCHEM_IUPAC>
(2R.3R)-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.30

>  <JCHEM_LOGP>
1.941001071333333

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
304.2946

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.980026167284308

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.307243628555874

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2899991857638273

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
78.482

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
symplocosidin

>  <IUPAC_name>
(2R.3R)-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
304.29

>  <empirical_formula>
C16H16O6

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
115.09

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.94

>  <topological_PSA>
99.38

>  <molecular_polarizability>
30.32

>  <molecular_polarizability_avg>
30.37

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(OC)=C1)C=C(O)C=C2O

>  <logD>
0.00	1.94
1.00	1.94
2.00	1.94
3.00	1.94
4.00	1.94
5.00	1.94
6.00	1.94
7.00	1.94
8.00	1.92
9.00	1.75
10.00	0.88
11.00	-1.05
12.00	-3.16
13.00	-4.34
14.00	-4.89

>  <Balaba_index>
1.67

>  <Harary_index>
78.11

>  <hyper_Wiener_index>
3447

>  <Platt_index>
82

>  <Randic_index>
11.18

>  <Szeged_index>
1887

>  <Wiener_index>
1022

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
410.17

>  <Accessible_Surface_Area>
478.26

>  <ASA_positive>
345.13

>  <ASA_negative>
133.13

>  <ASA_hydrophobic>
321.94

>  <ASA_polar>
156.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.45
10.00	-1.56
11.00	-2.63
12.00	-2.96
13.00	-3.08
14.00	-3.47

>  <isoelectric_point>
2.97

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.05
9.00	12.39
10.00	13.48
11.00	14.53
12.00	14.94
13.00	15.08
14.00	15.47

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.95
9.00	3.61
10.00	2.52
11.00	1.47
12.00	1.06
13.00	0.92
14.00	0.53

>  <refractivity>
78.48

>  <resonant_structures>
1

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
84.64

>  <maximal_proj_radius>
6.60

>  <minimal_proj_area>
43.72

>  <minimal_proj_radius>
4.70

$$$$
PE000767
  Mrv0541 05091616492D          

 41 44  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6698  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9553  -16.7401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6698  -16.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6698  -15.5026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3843  -15.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3843  -16.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -16.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264  -17.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8389  -14.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1550  -15.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833  -17.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6393  -17.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4113  -15.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7274  -14.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856  -14.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 28 18  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  1  0  0  0
  7 36  1  1  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 26 39  1  6  0  0  0
 27 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000767

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(OC)C=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-13-3-2-8(19-12(25)7-10-11(24)5-9(23)6-14(10)32-19)4-15(13)33-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6.12.16-20.22-28H.7H2.1H3.(H.29.30)/t12-.16+.17+.18-.19-.20+.22-/m1/s1

>  <INCHI_KEY>
InChIKey=PSOMCIRLFFROES-FDRKUGEKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.165329068260874

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
480.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.25

>  <JCHEM_LOGP>
-0.006792484000000126

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
480.4188

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.431828258715061

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.083256266229085

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.291121811724601

>  <JCHEM_POLAR_SURFACE_AREA>
195.6

>  <JCHEM_REFRACTIVITY>
110.49379999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.34e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <mass>
480.42

>  <empirical_formula>
C22H24O12

>  <atomic_composition_%w>
C (55%) - H (5.04%) - O (39.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
219.25

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
-0.01

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.05

>  <molecular_polarizability_avg>
45.17

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC=C(OC)C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C1

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.04
3.00	-0.27
4.00	-0.97
5.00	-1.92
6.00	-2.83
7.00	-3.39
8.00	-3.53
9.00	-3.67
10.00	-4.25
11.00	-5.46
12.00	-7.01
13.00	-8.70
14.00	-10.82

>  <Balaba_index>
1.36

>  <Harary_index>
145.91

>  <hyper_Wiener_index>
15653

>  <Platt_index>
152

>  <Randic_index>
18.51

>  <Szeged_index>
5833

>  <Wiener_index>
3454

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
610.21

>  <Accessible_Surface_Area>
588.58

>  <ASA_positive>
415.37

>  <ASA_negative>
173.21

>  <ASA_hydrophobic>
351.16

>  <ASA_polar>
237.43

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.08
3.00	-0.45
4.00	-0.89
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.30
10.00	-2.01
11.00	-2.78
12.00	-3.43
13.00	-4.42
14.00	-5.57

>  <isoelectric_point>
0.10

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.08
3.00	24.45
4.00	24.89
5.00	24.99
6.00	25.00
7.00	25.00
8.00	25.04
9.00	25.28
10.00	25.93
11.00	26.66
12.00	27.36
13.00	28.31
14.00	29.48

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.92
3.00	6.55
4.00	6.11
5.00	6.01
6.00	6.00
7.00	6.00
8.00	5.96
9.00	5.72
10.00	5.07
11.00	4.34
12.00	3.64
13.00	2.69
14.00	1.52

>  <refractivity>
110.49

>  <resonant_structures>
3

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;1;1;1;1;0;1;0;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
106.40

>  <maximal_proj_radius>
7.66

>  <minimal_proj_area>
70.75

>  <minimal_proj_radius>
5.86

$$$$
PE000768
  Mrv0541 05091616502D          

 40 43  0  0  0  0            999 V2000
   -1.7859   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    2.8971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9294    3.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2149    4.1346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5005    3.7221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5005    2.8971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860    4.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    4.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    4.1346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583    2.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    3.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    4.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    4.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    3.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    3.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 10 34  1  1  0  0  0
 13 35  1  1  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000768

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5.12.15-19.21-28H.6H2.(H.29.30)/t12-.15+.16+.17-.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=BUONZQIZWIITTB-CVPXIJHMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.31647940120594

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
466.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-hydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.08

>  <JCHEM_LOGP>
-0.15268653999999993

>  <ALOGPS_LOGS>
-2.21

>  <JCHEM_MASS>
466.3922

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.26241340913678

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0064421603129543

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976180033

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
106.01149999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.89e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-hydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{2-hydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <mass>
466.39

>  <empirical_formula>
C21H22O12

>  <atomic_composition_%w>
C (54.08%) - H (4.75%) - O (41.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
206.54

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.15

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.17

>  <molecular_polarizability_avg>
42.32

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <logD>
0.00	-0.15
1.00	-0.16
2.00	-0.19
3.00	-0.45
4.00	-1.19
5.00	-2.14
6.00	-3.04
7.00	-3.56
8.00	-3.69
9.00	-3.89
10.00	-4.83
11.00	-6.83
12.00	-9.06
13.00	-10.94
14.00	-12.84

>  <Balaba_index>
1.38

>  <Harary_index>
139.60

>  <hyper_Wiener_index>
14625

>  <Platt_index>
150

>  <Randic_index>
17.97

>  <Szeged_index>
5480

>  <Wiener_index>
3224

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
572.13

>  <Accessible_Surface_Area>
512.34

>  <ASA_positive>
343.53

>  <ASA_negative>
168.81

>  <ASA_hydrophobic>
262.07

>  <ASA_polar>
250.27

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.09
3.00	-0.50
4.00	-0.91
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.50
10.00	-2.64
11.00	-3.72
12.00	-4.43
13.00	-5.42
14.00	-6.56

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.09
3.00	24.50
4.00	24.91
5.00	24.99
6.00	25.00
7.00	25.01
8.00	25.05
9.00	25.43
10.00	26.57
11.00	27.61
12.00	28.35
13.00	29.22
14.00	29.98

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.91
3.00	7.50
4.00	7.09
5.00	7.01
6.00	7.00
7.00	6.99
8.00	6.95
9.00	6.57
10.00	5.43
11.00	4.39
12.00	3.65
13.00	2.78
14.00	2.02

>  <refractivity>
106.01

>  <resonant_structures>
3

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
103.14

>  <maximal_proj_radius>
6.64

>  <minimal_proj_area>
67.41

>  <minimal_proj_radius>
6.19

$$$$
PE000770
  Mrv0541 05091616512D          

 24 26  0  0  0  0            999 V2000
    0.3567   -0.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3568   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -0.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0718    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    2.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    0.7855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  1  0  0  0
  1 23  1  6  0  0  0
 12 24  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000770

>  <SMILES>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6.13.16-20H.7H2.1H3/t13-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=NJHJXXLBWQXMRO-XJKSGUPXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.01451259882535

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
304.094688244

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O6

>  <JCHEM_IUPAC>
(2R.3S)-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.30

>  <JCHEM_LOGP>
1.941001071333333

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
304.2946

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.980026167284304

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.307243628555874

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2899991857638273

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
78.48199999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
catechin-3&#x27;-methyl ether

>  <IUPAC_name>
(2R.3S)-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
304.29

>  <empirical_formula>
C16H16O6

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
106.58

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.94

>  <topological_PSA>
99.38

>  <molecular_polarizability>
30.32

>  <molecular_polarizability_avg>
31.01

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(OC)=C1)C=C(O)C=C2O

>  <logD>
0.00	1.94
1.00	1.94
2.00	1.94
3.00	1.94
4.00	1.94
5.00	1.94
6.00	1.94
7.00	1.94
8.00	1.92
9.00	1.75
10.00	0.88
11.00	-1.05
12.00	-3.16
13.00	-4.34
14.00	-4.89

>  <Balaba_index>
1.67

>  <Harary_index>
78.11

>  <hyper_Wiener_index>
3447

>  <Platt_index>
82

>  <Randic_index>
11.18

>  <Szeged_index>
1887

>  <Wiener_index>
1022

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
410.18

>  <Accessible_Surface_Area>
477.42

>  <ASA_positive>
340.10

>  <ASA_negative>
137.32

>  <ASA_hydrophobic>
320.84

>  <ASA_polar>
156.58

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.45
10.00	-1.56
11.00	-2.63
12.00	-2.96
13.00	-3.08
14.00	-3.47

>  <isoelectric_point>
2.97

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.05
9.00	12.39
10.00	13.48
11.00	14.53
12.00	14.94
13.00	15.08
14.00	15.47

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.95
9.00	3.61
10.00	2.52
11.00	1.47
12.00	1.06
13.00	0.92
14.00	0.53

>  <refractivity>
78.48

>  <resonant_structures>
1

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;2;1;0;1;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
86.45

>  <maximal_proj_radius>
7.61

>  <minimal_proj_area>
39.08

>  <minimal_proj_radius>
4.23

$$$$
PE000772
  Mrv0541 05091616522D          

 37 40  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 31 34  1  0  0  0  0
  1 35  1  0  0  0  0
 14 36  1  1  0  0  0
 15 37  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000772

>  <SMILES>
[H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(OC)C(O)=C1)OC(=O)C1=CC(O)=C(OC)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C24H22O11/c1-32-22-15(27)3-10(4-16(22)28)21-20(9-13-14(26)7-12(25)8-19(13)34-21)35-24(31)11-5-17(29)23(33-2)18(30)6-11/h3-8.20-21.25-30H.9H2.1-2H3/t20-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=HFWSXNDMKGHKRD-NHCUHLMSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.37312826345925

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
486.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H22O11

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <ALOGPS_LOGP>
2.94

>  <JCHEM_LOGP>
3.367933689333334

>  <ALOGPS_LOGS>
-4.16

>  <JCHEM_MASS>
486.4249

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.345266615879384

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.83616440668239

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235

>  <JCHEM_POLAR_SURFACE_AREA>
175.37

>  <JCHEM_REFRACTIVITY>
120.70989999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.38e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <IUPAC_name>
(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <mass>
486.42

>  <empirical_formula>
C24H22O11

>  <atomic_composition_%w>
C (59.26%) - H (4.56%) - O (36.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
145.38

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
3.37

>  <topological_PSA>
175.37

>  <molecular_polarizability>
46.41

>  <molecular_polarizability_avg>
47.37

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C(O)=C1)C=C(O)C=C2O)OC(=O)C1=CC(O)=C(OC)C(O)=C1

>  <logD>
0.00	3.37
1.00	3.37
2.00	3.37
3.00	3.37
4.00	3.37
5.00	3.37
6.00	3.37
7.00	3.36
8.00	3.31
9.00	2.86
10.00	1.03
11.00	-2.48
12.00	-6.31
13.00	-8.69
14.00	-9.41

>  <Balaba_index>
1.38

>  <Harary_index>
152.64

>  <hyper_Wiener_index>
16018

>  <Platt_index>
124

>  <Randic_index>
17.33

>  <Szeged_index>
6072

>  <Wiener_index>
3634

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
625.45

>  <Accessible_Surface_Area>
704.63

>  <ASA_positive>
504.30

>  <ASA_negative>
200.33

>  <ASA_hydrophobic>
435.20

>  <ASA_polar>
269.43

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.02
8.00	-0.23
9.00	-1.31
10.00	-3.39
11.00	-5.28
12.00	-5.91
13.00	-5.99
14.00	-6.00

>  <isoelectric_point>
2.49

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.01
8.00	20.14
9.00	20.96
10.00	22.85
11.00	24.81
12.00	25.82
13.00	25.98
14.00	26.00

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.99
8.00	5.86
9.00	5.04
10.00	3.15
11.00	1.19
12.00	0.18
13.00	0.02
14.00	0.00

>  <refractivity>
120.71

>  <resonant_structures>
6

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
18

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
114.46

>  <maximal_proj_radius>
8.44

>  <minimal_proj_area>
79.44

>  <minimal_proj_radius>
6.68

$$$$
176920
  Mrv0541 05091616532D          

 23 25  0  0  1  0            999 V2000
    5.6654    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.1894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000773

>  <SMILES>
COC1=C(O)C=C(C=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5.13.15.17-21H.6H2.1H3/t13-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=ITDYPNOEEHONAH-UKRRQHHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.201082908416783

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
320.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O7

>  <JCHEM_IUPAC>
(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
0.98

>  <JCHEM_LOGP>
1.6374357496666665

>  <ALOGPS_LOGS>
-2.79

>  <JCHEM_MASS>
320.294

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.780916474540737

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.202765106286735

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2955029860354976

>  <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

>  <JCHEM_REFRACTIVITY>
80.46290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.21e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
ourateacatechin

>  <IUPAC_name>
(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
320.29

>  <empirical_formula>
C16H16O7

>  <atomic_composition_%w>
C (60%) - H (5.04%) - O (34.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.43

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
1.64

>  <topological_PSA>
119.61

>  <molecular_polarizability>
30.97

>  <molecular_polarizability_avg>
31.20

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1O)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2

>  <logD>
0.00	1.64
1.00	1.64
2.00	1.64
3.00	1.64
4.00	1.64
5.00	1.64
6.00	1.64
7.00	1.63
8.00	1.61
9.00	1.40
10.00	0.35
11.00	-1.92
12.00	-4.63
13.00	-6.44
14.00	-7.27

>  <Balaba_index>
1.62

>  <Harary_index>
83.67

>  <hyper_Wiener_index>
3983

>  <Platt_index>
74

>  <Randic_index>
10.90

>  <Szeged_index>
2108

>  <Wiener_index>
1150

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
417.88

>  <Accessible_Surface_Area>
461.18

>  <ASA_positive>
326.45

>  <ASA_negative>
134.73

>  <ASA_hydrophobic>
278.08

>  <ASA_polar>
183.10

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.59
10.00	-1.92
11.00	-3.30
12.00	-3.90
13.00	-4.07
14.00	-4.47

>  <isoelectric_point>
2.92

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.01
8.00	14.06
9.00	14.49
10.00	15.73
11.00	17.09
12.00	17.86
13.00	18.07
14.00	18.47

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.51
10.00	3.27
11.00	1.91
12.00	1.14
13.00	0.93
14.00	0.53

>  <refractivity>
80.46

>  <resonant_structures>
1

>  <number_of_bonds>
41

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
39

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
82.71

>  <maximal_proj_radius>
6.50

>  <minimal_proj_area>
48.46

>  <minimal_proj_radius>
4.62

$$$$
PE000774
  Mrv0541 05091616542D          

 36 39  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    0.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -0.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 31 34  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000774

>  <SMILES>
[H][C@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(OC)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7.19.21.24-30H.8H2.1H3/t19-.21-/m1/s1

>  <INCHI_KEY>
InChIKey=BMJHAAZDURGGSC-TZIWHRDSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.410337153095334

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
472.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H20O11

>  <JCHEM_IUPAC>
(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
3.2220396333333334

>  <ALOGPS_LOGS>
-3.97

>  <JCHEM_MASS>
472.3983

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.096847689458034

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.568664286798647

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.3575146761535235

>  <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

>  <JCHEM_REFRACTIVITY>
116.2276

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.10e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <IUPAC_name>
(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl 3.5-dihydroxy-4-methoxybenzoate

>  <mass>
472.40

>  <empirical_formula>
C23H20O11

>  <atomic_composition_%w>
C (58.48%) - H (4.27%) - O (37.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
120.49

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
7

>  <logP>
3.22

>  <topological_PSA>
186.37

>  <molecular_polarizability>
44.52

>  <molecular_polarizability_avg>
45.41

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O)OC(=O)C1=CC(O)=C(OC)C(O)=C1

>  <logD>
0.00	3.22
1.00	3.22
2.00	3.22
3.00	3.22
4.00	3.22
5.00	3.22
6.00	3.22
7.00	3.21
8.00	3.11
9.00	2.42
10.00	0.26
11.00	-3.11
12.00	-6.55
13.00	-8.82
14.00	-9.66

>  <Balaba_index>
1.42

>  <Harary_index>
146.73

>  <hyper_Wiener_index>
14423

>  <Platt_index>
122

>  <Randic_index>
16.79

>  <Szeged_index>
5614

>  <Wiener_index>
3346

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
588.03

>  <Accessible_Surface_Area>
655.87

>  <ASA_positive>
445.19

>  <ASA_negative>
210.67

>  <ASA_hydrophobic>
352.66

>  <ASA_polar>
303.21

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.04
8.00	-0.36
9.00	-1.59
10.00	-3.25
11.00	-4.60
12.00	-5.50
13.00	-6.34
14.00	-6.88

>  <isoelectric_point>
2.26

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.03
8.00	20.24
9.00	21.36
10.00	23.06
11.00	24.80
12.00	25.81
13.00	26.00
14.00	26.20

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	7.00
2.00	7.00
3.00	7.00
4.00	7.00
5.00	7.00
6.00	7.00
7.00	6.97
8.00	6.76
9.00	5.64
10.00	3.94
11.00	2.20
12.00	1.19
13.00	1.00
14.00	0.80

>  <refractivity>
116.23

>  <resonant_structures>
6

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
18

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
54

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
116.39

>  <maximal_proj_radius>
9.06

>  <minimal_proj_area>
71.76

>  <minimal_proj_radius>
6.11

$$$$
PE000775
  Mrv0541 05091616552D          

 24 26  0  0  0  0            999 V2000
   -1.7859   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 10 23  1  1  0  0  0
 13 24  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000775

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(OC)C(O)=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6.13.16-20H.7H2.1H3/t13-.16-/m1/s1

>  <INCHI_KEY>
InChIKey=ZHDMPVIDHWJGTN-CZUORRHYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.429767780053915

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
304.094688244

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O6

>  <JCHEM_IUPAC>
(2R.3R)-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <ALOGPS_LOGP>
1.31

>  <JCHEM_LOGP>
1.941001071333333

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
304.2946

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.904755680051103

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.273445507560783

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.290208980895425

>  <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

>  <JCHEM_REFRACTIVITY>
78.482

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <IUPAC_name>
(2R.3R)-2-(3-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-3.5.7-triol

>  <mass>
304.29

>  <empirical_formula>
C16H16O6

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
115.93

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.94

>  <topological_PSA>
99.38

>  <molecular_polarizability>
30.32

>  <molecular_polarizability_avg>
30.43

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(OC)C(O)=C1)C=C(O)C=C2O

>  <logD>
0.00	1.94
1.00	1.94
2.00	1.94
3.00	1.94
4.00	1.94
5.00	1.94
6.00	1.94
7.00	1.94
8.00	1.92
9.00	1.74
10.00	0.81
11.00	-1.15
12.00	-3.21
13.00	-4.34
14.00	-4.89

>  <Balaba_index>
1.65

>  <Harary_index>
77.90

>  <hyper_Wiener_index>
3562

>  <Platt_index>
82

>  <Randic_index>
11.18

>  <Szeged_index>
1913

>  <Wiener_index>
1035

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
410.16

>  <Accessible_Surface_Area>
478.18

>  <ASA_positive>
345.82

>  <ASA_negative>
132.36

>  <ASA_hydrophobic>
322.11

>  <ASA_polar>
156.07

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.49
10.00	-1.61
11.00	-2.64
12.00	-2.96
13.00	-3.08
14.00	-3.48

>  <isoelectric_point>
2.95

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.01
8.00	12.05
9.00	12.42
10.00	13.54
11.00	14.54
12.00	14.94
13.00	15.08
14.00	15.48

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.95
9.00	3.58
10.00	2.46
11.00	1.46
12.00	1.06
13.00	0.92
14.00	0.52

>  <refractivity>
78.48

>  <resonant_structures>
1

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
82.17

>  <maximal_proj_radius>
7.21

>  <minimal_proj_area>
43.30

>  <minimal_proj_radius>
4.30

$$$$
PE000776
  Mrv0541 05091616562D          

 68 73  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 31  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  1  0  0  0
 35 59  1  6  0  0  0
 36 60  1  1  0  0  0
 37 61  1  6  0  0  0
 38 62  1  1  0  0  0
 39 63  1  6  0  0  0
 46 64  1  6  0  0  0
 47 65  1  1  0  0  0
 48 66  1  6  0  0  0
 49 67  1  1  0  0  0
 50 68  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000776

>  <SMILES>
[H][C@]1(CC2=C(O)C=C(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)OC(=O)C1=CC(O)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6.19-20.22-28.30.33-47H.7-8H2.(H.48.49)/t19-.20-.22-.23+.24+.25+.26-.27-.28-.30+.33-.34-/m1/s1

>  <INCHI_KEY>
InChIKey=MEJVQGMMZHEGNA-GIVLKYJESA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
74.23405472047565

>  <JCHEM_DONOR_COUNT>
14

>  <JCHEM_EXACT_MASS>
796.169822836

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C34H36O22

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[2.6-dihydroxy-4-({[(2R.3R)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.86

>  <JCHEM_LOGP>
-1.1397160713333334

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
796.6364

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.570375500590707

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.72702369847297

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.374283806703644

>  <JCHEM_POLAR_SURFACE_AREA>
372.74000000000007

>  <JCHEM_REFRACTIVITY>
175.90150000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
2.26e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[2.6-dihydroxy-4-({[(2R.3R)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[2.6-dihydroxy-4-({[(2R.3R)-5-hydroxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
796.64

>  <empirical_formula>
C34H36O22

>  <atomic_composition_%w>
C (51.26%) - H (4.55%) - O (44.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
353.52

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
14

>  <logP>
-1.14

>  <topological_PSA>
372.74

>  <molecular_polarizability>
70.21

>  <molecular_polarizability_avg>
74.21

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O)OC(=O)C1=CC(O)=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C(O)=C1

>  <logD>
0.00	-1.14
1.00	-1.15
2.00	-1.21
3.00	-1.60
4.00	-2.43
5.00	-3.39
6.00	-4.22
7.00	-4.61
8.00	-4.77
9.00	-5.47
10.00	-7.59
11.00	-10.56
12.00	-13.16
13.00	-14.75
14.00	-15.37

>  <Balaba_index>
1.03

>  <Harary_index>
292.32

>  <hyper_Wiener_index>
94981

>  <Platt_index>
256

>  <Randic_index>
30.54

>  <Szeged_index>
23252

>  <Wiener_index>
14207

>  <Wiener_polarity>
108

>  <vdwaals_surface_area>
959.98

>  <Accessible_Surface_Area>
843.10

>  <ASA_positive>
567.87

>  <ASA_negative>
275.23

>  <ASA_hydrophobic>
366.01

>  <ASA_polar>
477.09

>  <charge_distribution>
0.00	0.00
1.00	-0.02
2.00	-0.16
3.00	-0.65
4.00	-0.95
5.00	-1.00
6.00	-1.01
7.00	-1.06
8.00	-1.50
9.00	-3.31
10.00	-5.37
11.00	-6.15
12.00	-7.34
13.00	-9.46
14.00	-11.33

>  <isoelectric_point>
0.03

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
14

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.02
2.00	42.16
3.00	42.65
4.00	42.95
5.00	42.99
6.00	43.00
7.00	43.03
8.00	43.24
9.00	44.37
10.00	45.92
11.00	47.14
12.00	47.86
13.00	48.01
14.00	48.21

>  <H_bonds_donor_avg_multiplicity>
0.00	14.00
1.00	13.98
2.00	13.84
3.00	13.35
4.00	13.05
5.00	13.01
6.00	13.00
7.00	12.97
8.00	12.76
9.00	11.63
10.00	10.08
11.00	8.86
12.00	8.14
13.00	7.99
14.00	7.79

>  <refractivity>
175.90

>  <resonant_structures>
18

>  <number_of_bonds>
97

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
43

>  <aromatic_bonds>
18

>  <chain_bonds>
26

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
92

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
22

>  <cyclomatic_num>
6

>  <C_rings>
3

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
12

>  <stereogenic_tetrahedral_atoms>
12

>  <maximal_proj_area>
163.41

>  <maximal_proj_radius>
11.63

>  <minimal_proj_area>
94.65

>  <minimal_proj_radius>
6.95

$$$$
442543
  Mrv0541 05091616572D          

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M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000777

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1C1=C(O)C(O)=C(O)C=C1[C@@]1([H])OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10.31-32.41-42.45-60H.11-12H2/t31-.32-.41-.42-/m1/s1

>  <INCHI_KEY>
InChIKey=YUULFXAQUWEYNP-GXAWFILRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
20

>  <JCHEM_AVERAGE_POLARIZABILITY>
85.70975303529144

>  <JCHEM_DONOR_COUNT>
16

>  <JCHEM_EXACT_MASS>
914.154172772

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C44H34O22

>  <JCHEM_IUPAC>
(2R.3R)-2-(2-{6-[(2R.3R)-5.7-dihydroxy-3-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl]-2.3.4-trihydroxyphenyl}-3.4.5-trihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <ALOGPS_LOGP>
3.48

>  <JCHEM_LOGP>
5.826270700666667

>  <ALOGPS_LOGS>
-3.80

>  <JCHEM_MASS>
914.7276

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.293276896713511

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.759773630754444

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.548931353691427

>  <JCHEM_POLAR_SURFACE_AREA>
394.74000000000007

>  <JCHEM_REFRACTIVITY>
222.5687999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.46e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-2-(2-{6-[(2R.3R)-5.7-dihydroxy-3-[(3.4.5-trihydroxyphenyl)carbonyloxy]-3.4-dihydro-2H-1-benzopyran-2-yl]-2.3.4-trihydroxyphenyl}-3.4.5-trihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <IUPAC_name>
(2R.3R)-2-(2-{6-[(2R.3R)-5.7-dihydroxy-3-(3.4.5-trihydroxybenzoyloxy)-3.4-dihydro-2H-1-benzopyran-2-yl]-2.3.4-trihydroxyphenyl}-3.4.5-trihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-3-yl 3.4.5-trihydroxybenzoate

>  <mass>
914.73

>  <empirical_formula>
C44H34O22

>  <atomic_composition_%w>
C (57.77%) - H (3.75%) - O (38.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
248.63

>  <H_bonds_acceptors>
20

>  <H_bonds_donors>
16

>  <logP>
5.83

>  <topological_PSA>
394.74

>  <molecular_polarizability>
85.82

>  <molecular_polarizability_avg>
85.71

>  <rotatable_bonds>
8

>  <SMILES_format>
[H][C@@]1(OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2)C1=C(C(O)=C(O)C(O)=C1)C1=C(C=C(O)C(O)=C1O)[C@@]1([H])OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C2

>  <logD>
0.00	5.83
1.00	5.83
2.00	5.83
3.00	5.83
4.00	5.83
5.00	5.83
6.00	5.82
7.00	5.75
8.00	5.26
9.00	3.50
10.00	0.70
11.00	-1.81
12.00	-3.95
13.00	-5.88
14.00	-7.52

>  <Balaba_index>
1.15

>  <Harary_index>
398.33

>  <hyper_Wiener_index>
104910

>  <Platt_index>
236

>  <Randic_index>
31.83

>  <Szeged_index>
30103

>  <Wiener_index>
18091

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
1071.74

>  <Accessible_Surface_Area>
922.98

>  <ASA_positive>
584.17

>  <ASA_negative>
338.82

>  <ASA_hydrophobic>
375.89

>  <ASA_polar>
547.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.03
7.00	-0.26
8.00	-1.53
9.00	-4.51
10.00	-7.83
11.00	-10.03
12.00	-12.01
13.00	-14.41
14.00	-15.71

>  <isoelectric_point>
1.51

>  <H_bonds_acceptors_multiplicity>
40

>  <H_bonds_donors_multiplicity>
16

>  <H_bonds_accep_avg_multiplicity>
0.00	40.00
1.00	40.00
2.00	40.00
3.00	40.00
4.00	40.00
5.00	40.00
6.00	40.02
7.00	40.16
8.00	41.03
9.00	42.59
10.00	43.75
11.00	44.64
12.00	45.70
13.00	46.25
14.00	47.26

>  <H_bonds_donor_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	15.98
7.00	15.84
8.00	14.97
9.00	13.41
10.00	12.25
11.00	11.36
12.00	10.30
13.00	9.75
14.00	8.74

>  <refractivity>
222.57

>  <resonant_structures>
15

>  <number_of_bonds>
107

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
37

>  <aromatic_bonds>
36

>  <chain_bonds>
27

>  <number_of_ring_bonds>
46

>  <number_of_atoms>
100

>  <aliphatic_atoms>
30

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
36

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
6

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
22

>  <cyclomatic_num>
8

>  <C_rings>
6

>  <atom_in_ring>
44

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;2;2;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
8

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
194.55

>  <maximal_proj_radius>
9.67

>  <minimal_proj_area>
115.81

>  <minimal_proj_radius>
8.87

$$$$
PE000780
  Mrv0541 05091616582D          

 41 44  0  0  1  0            999 V2000
   -0.8826   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5464   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2608   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8826   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1682   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1682   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -4.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -3.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -3.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8286   -2.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.8429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403   -4.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  6  0  0  0
 13 22  1  0  0  0  0
 27 21  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  1 35  1  1  0  0  0
  6 36  1  1  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 27 39  1  6  0  0  0
 29 40  1  6  0  0  0
 30 41  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000780

>  <SMILES>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O13/c22-7-3-9(23)8-5-13(33-21-17(29)15(27)16(28)19(34-21)20(30)31)18(32-12(8)4-7)6-1-10(24)14(26)11(25)2-6/h1-4.13.15-19.21-29H.5H2.(H.30.31)/t13-.15+.16+.17-.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=ZTOAOZDTXSRHIB-BBGDWMAASA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.9919779731501

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
482.10604079

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6R)-6-{[(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.05

>  <JCHEM_LOGP>
0.040980586000000346

>  <ALOGPS_LOGS>
-2.12

>  <JCHEM_MASS>
482.3916

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.728081335973082

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.893723021578656

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9483983261058038

>  <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

>  <JCHEM_REFRACTIVITY>
108.26129999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.70e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6R)-6-{[(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6R)-6-{[(2R.3R)-5.7-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-3-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
482.39

>  <empirical_formula>
C21H22O13

>  <atomic_composition_%w>
C (52.29%) - H (4.6%) - O (43.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
170.53

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
0.04

>  <topological_PSA>
226.83

>  <molecular_polarizability>
42.86

>  <molecular_polarizability_avg>
43.99

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.04
1.00	0.04
2.00	-0.01
3.00	-0.32
4.00	-1.10
5.00	-2.05
6.00	-2.93
7.00	-3.39
8.00	-3.55
9.00	-4.02
10.00	-5.40
11.00	-7.55
12.00	-9.99
13.00	-12.23
14.00	-13.83

>  <Balaba_index>
1.48

>  <Harary_index>
149.08

>  <hyper_Wiener_index>
13110

>  <Platt_index>
154

>  <Randic_index>
18.41

>  <Szeged_index>
5516

>  <Wiener_index>
3208

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
584.05

>  <Accessible_Surface_Area>
510.85

>  <ASA_positive>
331.98

>  <ASA_negative>
178.86

>  <ASA_hydrophobic>
212.20

>  <ASA_polar>
298.65

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.11
3.00	-0.56
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.02
8.00	-1.20
9.00	-1.95
10.00	-2.99
11.00	-3.93
12.00	-5.15
13.00	-6.78
14.00	-7.96

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.11
3.00	26.56
4.00	26.93
5.00	26.99
6.00	27.00
7.00	27.02
8.00	27.17
9.00	27.89
10.00	28.95
11.00	30.12
12.00	31.14
13.00	31.82
14.00	32.18

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.99
2.00	8.89
3.00	8.44
4.00	8.07
5.00	8.01
6.00	8.00
7.00	7.98
8.00	7.83
9.00	7.11
10.00	6.05
11.00	4.88
12.00	3.86
13.00	3.18
14.00	2.82

>  <refractivity>
108.26

>  <resonant_structures>
3

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;2;2;1;1;1;1;1;0;1;0;1;1;1;1;0;1;1;0;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
107.85

>  <maximal_proj_radius>
7.31

>  <minimal_proj_area>
61.48

>  <minimal_proj_radius>
5.51

$$$$
PE000784
  Mrv0541 05091616592D          

 41 44  0  0  1  0            999 V2000
   13.2394  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3829  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0974  -15.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3829  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6684  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -15.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -12.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -12.6150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2408  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263  -14.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9540  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5249  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9553  -15.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -13.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815  -14.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3815  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0960  -15.5026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8104  -15.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8104  -14.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5249  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960  -16.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -15.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526  -14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670  -13.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8389  -14.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1550  -15.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6400  -14.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3239  -15.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7800  -15.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5519  -14.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6229  -14.4084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18 22  1  0  0  0  0
 28 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  1  0  0  0
  7 36  1  1  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 26 39  1  6  0  0  0
 27 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000784

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(OC)=C(O)C=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O12/c1-31-15-4-8(2-3-11(15)23)19-13(25)7-10-12(24)5-9(6-14(10)33-19)32-22-18(28)16(26)17(27)20(34-22)21(29)30/h2-6.13.16-20.22-28H.7H2.1H3.(H.29.30)/t13-.16+.17+.18-.19-.20+.22-/m1/s1

>  <INCHI_KEY>
InChIKey=MZJSKSYVZZIYPF-ZRRVXMDUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.69198089795504

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
480.126776232

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.27

>  <JCHEM_LOGP>
-0.006792484000000126

>  <ALOGPS_LOGS>
-2.32

>  <JCHEM_MASS>
480.4188

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.384029264271014

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.843922042199333

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2924113758207856

>  <JCHEM_POLAR_SURFACE_AREA>
195.6

>  <JCHEM_REFRACTIVITY>
110.49379999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.28e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
480.42

>  <empirical_formula>
C22H24O12

>  <atomic_composition_%w>
C (55%) - H (5.04%) - O (39.96%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
214.07

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
7

>  <logP>
-0.01

>  <topological_PSA>
195.60

>  <molecular_polarizability>
44.05

>  <molecular_polarizability_avg>
45.69

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O)C=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2O[C@]1([H])C1=CC=C(O)C(OC)=C1

>  <logD>
0.00	-0.01
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-1.19
5.00	-2.15
6.00	-3.01
7.00	-3.45
8.00	-3.54
9.00	-3.70
10.00	-4.47
11.00	-6.06
12.00	-7.60
13.00	-8.90
14.00	-10.82

>  <Balaba_index>
1.33

>  <Harary_index>
144.87

>  <hyper_Wiener_index>
16699

>  <Platt_index>
152

>  <Randic_index>
18.51

>  <Szeged_index>
6071

>  <Wiener_index>
3549

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
609.95

>  <Accessible_Surface_Area>
605.21

>  <ASA_positive>
425.48

>  <ASA_negative>
179.73

>  <ASA_hydrophobic>
356.40

>  <ASA_polar>
248.80

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.59
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.05
9.00	-1.40
10.00	-2.37
11.00	-2.97
12.00	-3.46
13.00	-4.43
14.00	-5.57

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.13
3.00	24.59
4.00	24.93
5.00	24.99
6.00	25.00
7.00	25.00
8.00	25.04
9.00	25.33
10.00	26.30
11.00	26.95
12.00	27.41
13.00	28.32
14.00	29.49

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.87
3.00	6.41
4.00	6.07
5.00	6.01
6.00	6.00
7.00	6.00
8.00	5.96
9.00	5.67
10.00	4.70
11.00	4.05
12.00	3.59
13.00	2.68
14.00	1.51

>  <refractivity>
110.49

>  <resonant_structures>
3

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
58

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;1;1;1;1;0;1;0;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
107.85

>  <maximal_proj_radius>
8.16

>  <minimal_proj_area>
69.89

>  <minimal_proj_radius>
5.84

$$$$
PE000785
  Mrv0541 05091612472D          

 40 43  0  0  0  0            999 V2000
   -1.7859   -2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0710   -0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0723   -1.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    2.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2145    2.8972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9290    2.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9290    1.6597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2145    1.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6435    1.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    2.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    3.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    3.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    0.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448    0.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 27  5  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 10 34  1  1  0  0  0
 13 35  1  1  0  0  0
 23 36  1  6  0  0  0
 24 37  1  1  0  0  0
 25 38  1  6  0  0  0
 26 39  1  1  0  0  0
 27 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000785

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5.13.15-19.21-28H.6H2.(H.29.30)/t13-.15+.16+.17-.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=FDWDKTKDGDLDTP-BBGDWMAASA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.94456515637078

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
466.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.04

>  <JCHEM_LOGP>
-0.15268653999999993

>  <ALOGPS_LOGS>
-2.24

>  <JCHEM_MASS>
466.3922

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.041134110722899

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8439218919579714

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780566226

>  <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

>  <JCHEM_REFRACTIVITY>
106.01149999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.68e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.4-dihydroxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
466.39

>  <empirical_formula>
C21H22O12

>  <atomic_composition_%w>
C (54.08%) - H (4.75%) - O (41.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
195.03

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
8

>  <logP>
-0.15

>  <topological_PSA>
206.60

>  <molecular_polarizability>
42.17

>  <molecular_polarizability_avg>
43.94

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <logD>
0.00	-0.15
1.00	-0.16
2.00	-0.21
3.00	-0.54
4.00	-1.34
5.00	-2.29
6.00	-3.16
7.00	-3.59
8.00	-3.71
9.00	-4.00
10.00	-5.11
11.00	-6.77
12.00	-8.08
13.00	-9.54
14.00	-11.97

>  <Balaba_index>
1.37

>  <Harary_index>
139.12

>  <hyper_Wiener_index>
15000

>  <Platt_index>
150

>  <Randic_index>
17.97

>  <Szeged_index>
5612

>  <Wiener_index>
3260

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
572.20

>  <Accessible_Surface_Area>
561.61

>  <ASA_positive>
372.18

>  <ASA_negative>
189.43

>  <ASA_hydrophobic>
276.14

>  <ASA_polar>
285.47

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.59
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.64
10.00	-2.58
11.00	-3.09
12.00	-3.90
13.00	-5.30
14.00	-6.56

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.13
3.00	24.59
4.00	24.93
5.00	24.99
6.00	25.00
7.00	25.01
8.00	25.09
9.00	25.61
10.00	26.61
11.00	27.03
12.00	27.58
13.00	28.91
14.00	29.94

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.87
3.00	7.41
4.00	7.07
5.00	7.01
6.00	7.00
7.00	6.99
8.00	6.91
9.00	6.39
10.00	5.39
11.00	4.97
12.00	4.42
13.00	3.09
14.00	2.06

>  <refractivity>
106.01

>  <resonant_structures>
3

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;1;0;1;2;2;1;1;0;1;1;1;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
109.45

>  <maximal_proj_radius>
8.56

>  <minimal_proj_area>
60.60

>  <minimal_proj_radius>
5.28

$$$$
PE000786
  Mrv0541 05091612482D          

 41 44  0  0  1  0            999 V2000
   -1.4289    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.5250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    4.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014    4.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2869    4.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869    3.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    4.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    3.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    4.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    4.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454    3.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  6  0  0  0
 28 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  1  0  0  0
  8 36  1  1  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 26 39  1  6  0  0  0
 27 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000786

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O13/c22-7-3-9(23)8-5-11(25)18(32-12(8)4-7)6-1-10(24)14(26)13(2-6)33-21-17(29)15(27)16(28)19(34-21)20(30)31/h1-4.11.15-19.21-29H.5H2.(H.30.31)/t11-.15+.16+.17-.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=CQDATFYRGVZXLF-ZVHNUXTDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.85017741517218

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
482.10604079

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{2.3-dihydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.41

>  <JCHEM_LOGP>
-0.4562518616666663

>  <ALOGPS_LOGS>
-2.14

>  <JCHEM_MASS>
482.3916

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.073934295596056

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8591511166398678

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.73199867003233

>  <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

>  <JCHEM_REFRACTIVITY>
107.99239999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.49e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{2.3-dihydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{2.3-dihydroxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
482.39

>  <empirical_formula>
C21H22O13

>  <atomic_composition_%w>
C (52.29%) - H (4.6%) - O (43.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
207.22

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
-0.46

>  <topological_PSA>
226.83

>  <molecular_polarizability>
42.85

>  <molecular_polarizability_avg>
44.85

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <logD>
0.00	-0.46
1.00	-0.46
2.00	-0.51
3.00	-0.83
4.00	-1.63
5.00	-2.58
6.00	-3.45
7.00	-3.89
8.00	-4.01
9.00	-4.29
10.00	-5.45
11.00	-7.47
12.00	-9.52
13.00	-11.52
14.00	-14.06

>  <Balaba_index>
1.38

>  <Harary_index>
146.79

>  <hyper_Wiener_index>
15420

>  <Platt_index>
154

>  <Randic_index>
18.38

>  <Szeged_index>
5804

>  <Wiener_index>
3424

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
582.67

>  <Accessible_Surface_Area>
562.68

>  <ASA_positive>
367.92

>  <ASA_negative>
194.75

>  <ASA_hydrophobic>
253.51

>  <ASA_polar>
309.17

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.12
3.00	-0.58
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.66
10.00	-2.81
11.00	-3.79
12.00	-4.65
13.00	-6.10
14.00	-7.50

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.12
3.00	26.58
4.00	26.93
5.00	26.99
6.00	27.00
7.00	27.01
8.00	27.08
9.00	27.60
10.00	28.76
11.00	29.64
12.00	30.42
13.00	31.73
14.00	32.75

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.99
2.00	8.88
3.00	8.42
4.00	8.07
5.00	8.01
6.00	8.00
7.00	7.99
8.00	7.92
9.00	7.40
10.00	6.24
11.00	5.36
12.00	4.58
13.00	3.27
14.00	2.25

>  <refractivity>
107.99

>  <resonant_structures>
3

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;2;2;1;1;1;1;1;1;1;0;1;0;1;0;1;1;0;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
111.14

>  <maximal_proj_radius>
8.72

>  <minimal_proj_area>
60.15

>  <minimal_proj_radius>
5.28

$$$$
PE000787
  Mrv0541 05091612492D          

 41 44  0  0  1  0            999 V2000
   -0.8826   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5971   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8839    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1694    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1694    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8839    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7405    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7405    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4549    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4549    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0656   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819    1.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    0.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    2.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    2.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  6  0  0  0
 27 18  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  1 35  1  1  0  0  0
  6 36  1  1  0  0  0
 24 37  1  6  0  0  0
 25 38  1  1  0  0  0
 27 39  1  6  0  0  0
 29 40  1  6  0  0  0
 30 41  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000787

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4.12.15-19.21-29H.5H2.(H.30.31)/t12-.15+.16+.17-.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=DMDNCGKEYCRXOR-CVPXIJHMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.326588216081745

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
482.10604079

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.37

>  <JCHEM_LOGP>
-0.4562518616666663

>  <ALOGPS_LOGS>
-2.20

>  <JCHEM_MASS>
482.3916

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.747536377474951

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8439211529107116

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986498042974

>  <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

>  <JCHEM_REFRACTIVITY>
107.99239999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.07e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-3.5-dihydroxy-2-(3.4.5-trihydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
482.39

>  <empirical_formula>
C21H22O13

>  <atomic_composition_%w>
C (52.29%) - H (4.6%) - O (43.12%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
186.95

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
9

>  <logP>
-0.46

>  <topological_PSA>
226.83

>  <molecular_polarizability>
42.85

>  <molecular_polarizability_avg>
45.33

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <logD>
0.00	-0.46
1.00	-0.46
2.00	-0.51
3.00	-0.84
4.00	-1.64
5.00	-2.60
6.00	-3.46
7.00	-3.90
8.00	-4.05
9.00	-4.49
10.00	-5.77
11.00	-7.55
12.00	-9.28
13.00	-11.00
14.00	-12.98

>  <Balaba_index>
1.34

>  <Harary_index>
145.61

>  <hyper_Wiener_index>
16420

>  <Platt_index>
154

>  <Randic_index>
18.38

>  <Szeged_index>
6044

>  <Wiener_index>
3520

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
581.73

>  <Accessible_Surface_Area>
587.53

>  <ASA_positive>
373.86

>  <ASA_negative>
213.67

>  <ASA_hydrophobic>
248.65

>  <ASA_polar>
338.88

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.59
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.03
8.00	-1.28
9.00	-2.24
10.00	-2.91
11.00	-3.21
12.00	-4.22
13.00	-5.94
14.00	-7.49

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.13
3.00	26.59
4.00	26.93
5.00	26.99
6.00	27.00
7.00	27.02
8.00	27.16
9.00	27.83
10.00	28.77
11.00	29.49
12.00	30.26
13.00	31.19
14.00	32.03

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.99
2.00	8.87
3.00	8.41
4.00	8.07
5.00	8.01
6.00	8.00
7.00	7.98
8.00	7.84
9.00	7.17
10.00	6.23
11.00	5.51
12.00	4.74
13.00	3.81
14.00	2.97

>  <refractivity>
107.99

>  <resonant_structures>
3

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;2;2;1;1;1;1;1;0;1;0;1;0;1;1;1;0;1;1;0;0;0;1;1;0;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
121.42

>  <maximal_proj_radius>
8.98

>  <minimal_proj_area>
62.34

>  <minimal_proj_radius>
5.72

$$$$
PE000788
  Mrv0541 05091612502D          

 42 45  0  0  1  0            999 V2000
   -2.1014   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5303   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0420    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7565    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4710    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0420    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3869    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3882    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6737   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    2.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    4.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    4.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4139    2.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 18 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 14 28  2  0  0  0  0
  8 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
  2 36  1  1  0  0  0
  7 37  1  1  0  0  0
 16 38  1  6  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
 21 41  1  6  0  0  0
 23 42  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000788

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O13/c1-32-19-11(25)2-7(18-12(26)6-9-10(24)4-8(23)5-13(9)33-18)3-14(19)34-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5.12.15-18.20.22-29H.6H2.1H3.(H.30.31)/t12-.15+.16+.17-.18-.20+.22-/m1/s1

>  <INCHI_KEY>
InChIKey=DAQFRQALPPBZDR-QVHNSLLPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.32005648242273

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
496.121690854

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.32

>  <JCHEM_LOGP>
-0.31035780566666654

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
496.4182

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.26582369622198

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.937938510137721

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279857849124

>  <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

>  <JCHEM_REFRACTIVITY>
112.47470000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.73e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-2-methoxy-5-[(2R.3R)-3.5.7-trihydroxy-3.4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid

>  <mass>
496.42

>  <empirical_formula>
C22H24O13

>  <atomic_composition_%w>
C (53.23%) - H (4.87%) - O (41.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
224.19

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
-0.31

>  <topological_PSA>
215.83

>  <molecular_polarizability>
44.73

>  <molecular_polarizability_avg>
47.32

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C1)C=C(O)C=C2O

>  <logD>
0.00	-0.31
1.00	-0.32
2.00	-0.36
3.00	-0.64
4.00	-1.41
5.00	-2.36
6.00	-3.25
7.00	-3.73
8.00	-3.85
9.00	-4.04
10.00	-4.99
11.00	-6.98
12.00	-9.20
13.00	-11.08
14.00	-12.97

>  <Balaba_index>
1.36

>  <Harary_index>
153.35

>  <hyper_Wiener_index>
16458

>  <Platt_index>
156

>  <Randic_index>
18.92

>  <Szeged_index>
6162

>  <Wiener_index>
3658

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
622.41

>  <Accessible_Surface_Area>
641.97

>  <ASA_positive>
437.49

>  <ASA_negative>
204.48

>  <ASA_hydrophobic>
333.50

>  <ASA_polar>
308.48

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.10
3.00	-0.54
4.00	-0.92
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.49
10.00	-2.63
11.00	-3.72
12.00	-4.43
13.00	-5.42
14.00	-6.56

>  <isoelectric_point>
0.03

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.10
3.00	26.54
4.00	26.92
5.00	26.99
6.00	27.00
7.00	27.01
8.00	27.05
9.00	27.42
10.00	28.56
11.00	29.60
12.00	30.35
13.00	31.22
14.00	31.98

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.90
3.00	7.46
4.00	7.08
5.00	7.01
6.00	7.00
7.00	6.99
8.00	6.95
9.00	6.58
10.00	5.44
11.00	4.40
12.00	3.65
13.00	2.78
14.00	2.02

>  <refractivity>
112.47

>  <resonant_structures>
3

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
26

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;2;2;1;1;1;1;1;0;1;0;1;0;1;1;1;1;0;1;0;1;0;0;0;0;1;1;1;0;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
113.94

>  <maximal_proj_radius>
8.74

>  <minimal_proj_area>
69.02

>  <minimal_proj_radius>
5.20

$$$$
PE000789
  Mrv0541 05091612512D          

 42 45  0  0  1  0            999 V2000
    4.0347   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6057   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3956   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1101   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6811   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2522   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1781    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251   -0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  8 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  1  0  0  0  0
  2 36  1  1  0  0  0
  7 37  1  1  0  0  0
 20 38  1  6  0  0  0
 22 39  1  6  0  0  0
 23 40  1  1  0  0  0
 25 41  1  6  0  0  0
 27 42  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000789

>  <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O13/c1-32-19-11(24)2-7(3-12(19)25)18-13(26)6-9-10(23)4-8(5-14(9)34-18)33-22-17(29)15(27)16(28)20(35-22)21(30)31/h2-5.13.15-18.20.22-29H.6H2.1H3.(H.30.31)/t13-.15+.16+.17-.18-.20+.22-/m1/s1

>  <INCHI_KEY>
InChIKey=DIBOSYWBDWWWDM-HAQXZMAGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.31972432971816

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
496.121690854

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.33

>  <JCHEM_LOGP>
-0.31035780566666654

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
496.4182

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.26196420269514

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.843921529259072

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780566226

>  <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

>  <JCHEM_REFRACTIVITY>
112.47470000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.45e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[(2R.3R)-2-(3.5-dihydroxy-4-methoxyphenyl)-3.5-dihydroxy-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
496.42

>  <empirical_formula>
C22H24O13

>  <atomic_composition_%w>
C (53.23%) - H (4.87%) - O (41.9%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
210.25

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
-0.31

>  <topological_PSA>
215.83

>  <molecular_polarizability>
44.73

>  <molecular_polarizability_avg>
47.31

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(OC)C(O)=C1)C=C(O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C2O

>  <logD>
0.00	-0.31
1.00	-0.32
2.00	-0.37
3.00	-0.70
4.00	-1.49
5.00	-2.45
6.00	-3.31
7.00	-3.75
8.00	-3.85
9.00	-4.05
10.00	-5.00
11.00	-6.93
12.00	-9.07
13.00	-10.95
14.00	-12.90

>  <Balaba_index>
1.30

>  <Harary_index>
151.34

>  <hyper_Wiener_index>
18417

>  <Platt_index>
156

>  <Randic_index>
18.92

>  <Szeged_index>
6558

>  <Wiener_index>
3838

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
619.99

>  <Accessible_Surface_Area>
638.31

>  <ASA_positive>
434.22

>  <ASA_negative>
204.08

>  <ASA_hydrophobic>
331.73

>  <ASA_polar>
306.57

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.59
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.50
10.00	-2.62
11.00	-3.67
12.00	-4.42
13.00	-5.42
14.00	-6.57

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.13
3.00	26.59
4.00	26.93
5.00	26.99
6.00	27.00
7.00	27.01
8.00	27.05
9.00	27.43
10.00	28.56
11.00	29.51
12.00	30.32
13.00	31.22
14.00	31.98

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.87
3.00	7.41
4.00	7.07
5.00	7.01
6.00	7.00
7.00	6.99
8.00	6.95
9.00	6.57
10.00	5.44
11.00	4.49
12.00	3.68
13.00	2.78
14.00	2.02

>  <refractivity>
112.47

>  <resonant_structures>
3

>  <number_of_bonds>
62

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
26

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
59

>  <aliphatic_atoms>
23

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;2;2;1;1;1;1;1;0;1;0;1;0;1;1;1;0;1;1;1;1;0;1;0;1;0;0;0;0;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
7

>  <stereogenic_tetrahedral_atoms>
7

>  <maximal_proj_area>
122.82

>  <maximal_proj_radius>
9.09

>  <minimal_proj_area>
64.94

>  <minimal_proj_radius>
5.72

$$$$
PE000791
  Mrv0541 05091612532D          

 34 37  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3740   -3.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0885   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0885   -1.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -1.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8029   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -3.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000791

>  <SMILES>
COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6.13.17-20.22-24.26-28H.7H2.1H3.(H.29.30)/t13?.17-.18-.19+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=PJAUEKWZQWLQSU-WDXLFLMVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.68876069506638

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.72

>  <JCHEM_LOGP>
0.7296432293333334

>  <ALOGPS_LOGS>
-2.43

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.921816279053198

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.085369337729616

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279769623546

>  <JCHEM_POLAR_SURFACE_AREA>
192.44

>  <JCHEM_REFRACTIVITY>
109.7648

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.79e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(5.7-dihydroxy-4-oxo-2.3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[5-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
209.54

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
6

>  <logP>
0.73

>  <topological_PSA>
192.44

>  <molecular_polarizability>
43.57

>  <molecular_polarizability_avg>
44.66

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	0.73
1.00	0.73
2.00	0.70
3.00	0.47
4.00	-0.23
5.00	-1.18
6.00	-2.10
7.00	-2.70
8.00	-3.12
9.00	-3.88
10.00	-4.70
11.00	-5.42
12.00	-6.45
13.00	-7.86
14.00	-9.65

>  <Balaba_index>
1.36

>  <Harary_index>
145.74

>  <hyper_Wiener_index>
15803

>  <Platt_index>
110

>  <Randic_index>
16.10

>  <Szeged_index>
5863

>  <Wiener_index>
3469

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
599.96

>  <Accessible_Surface_Area>
604.94

>  <ASA_positive>
427.47

>  <ASA_negative>
177.47

>  <ASA_hydrophobic>
344.37

>  <ASA_polar>
260.58

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.08
3.00	-0.45
4.00	-0.89
5.00	-0.99
6.00	-1.01
7.00	-1.11
8.00	-1.55
9.00	-1.94
10.00	-2.15
11.00	-2.71
12.00	-3.40
13.00	-4.30
14.00	-5.11

>  <isoelectric_point>
0.01

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.01
2.00	24.08
3.00	24.45
4.00	24.89
5.00	24.99
6.00	25.01
7.00	25.11
8.00	25.55
9.00	25.95
10.00	26.18
11.00	26.75
12.00	27.37
13.00	28.22
14.00	28.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.92
3.00	5.55
4.00	5.11
5.00	5.01
6.00	4.99
7.00	4.89
8.00	4.45
9.00	4.05
10.00	3.82
11.00	3.25
12.00	2.63
13.00	1.78
14.00	1.02

>  <refractivity>
109.76

>  <resonant_structures>
15

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;1;1;1;0;2;2;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
107.70

>  <maximal_proj_radius>
7.81

>  <minimal_proj_area>
69.02

>  <minimal_proj_radius>
5.93

$$$$
PE000792
  Mrv0541 05091612542D          

 34 37  0  0  1  0            999 V2000
    2.7647    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8090   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5234   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000792

>  <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6.14.17-20.22-24.26-28H.7H2.1H3.(H.29.30)/t14?.17-.18-.19+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=NEAWXAXVQDDFJL-PLEVBHNASA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.73907463679946

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
478.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
0.7296432293333334

>  <ALOGPS_LOGS>
-2.38

>  <JCHEM_MASS>
478.4029

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.51392373870762

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7317144659413963

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778063371

>  <JCHEM_POLAR_SURFACE_AREA>
192.44

>  <JCHEM_REFRACTIVITY>
109.76480000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.98e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
478.40

>  <empirical_formula>
C22H22O12

>  <atomic_composition_%w>
C (55.23%) - H (4.64%) - O (40.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
201.76

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
6

>  <logP>
0.73

>  <topological_PSA>
192.44

>  <molecular_polarizability>
43.57

>  <molecular_polarizability_avg>
45.74

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

>  <logD>
0.00	0.73
1.00	0.72
2.00	0.66
3.00	0.27
4.00	-0.56
5.00	-1.52
6.00	-2.35
7.00	-2.73
8.00	-2.81
9.00	-2.92
10.00	-3.60
11.00	-5.16
12.00	-6.73
13.00	-8.01
14.00	-9.70

>  <Balaba_index>
1.33

>  <Harary_index>
144.68

>  <hyper_Wiener_index>
16887

>  <Platt_index>
110

>  <Randic_index>
16.10

>  <Szeged_index>
6103

>  <Wiener_index>
3565

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
600.29

>  <Accessible_Surface_Area>
642.01

>  <ASA_positive>
436.45

>  <ASA_negative>
205.56

>  <ASA_hydrophobic>
354.22

>  <ASA_polar>
287.79

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.65
4.00	-0.95
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.36
10.00	-2.35
11.00	-2.97
12.00	-3.44
13.00	-4.31
14.00	-5.14

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.02
2.00	24.16
3.00	24.65
4.00	24.95
5.00	24.99
6.00	25.00
7.00	25.00
8.00	25.03
9.00	25.27
10.00	26.21
11.00	26.93
12.00	27.40
13.00	28.22
14.00	28.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.84
3.00	5.35
4.00	5.05
5.00	5.01
6.00	5.00
7.00	5.00
8.00	4.97
9.00	4.73
10.00	3.79
11.00	3.07
12.00	2.60
13.00	1.78
14.00	1.02

>  <refractivity>
109.76

>  <resonant_structures>
15

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
56

>  <aliphatic_atoms>
22

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;1;1;1;0;2;2;1;1;1;0;1;1;1;1;0;1;0;1;0;0;0;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
121.53

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
63.34

>  <minimal_proj_radius>
5.76

$$$$
PE000793
  Mrv0541 05091612552D          

 26 28  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.3173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760    0.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000793

>  <SMILES>
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20.21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6.13.17-18H.7H2.1H3.(H.20.21.22)

>  <INCHI_KEY>
InChIKey=AXWNOFHBYPBYNO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.35050798984342

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
382.035852736

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O9S

>  <JCHEM_IUPAC>
[5-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.41

>  <JCHEM_LOGP>
2.2021234383333326

>  <ALOGPS_LOGS>
-2.78

>  <JCHEM_MASS>
382.342

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.921831966862356

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.415764653555173

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.861319727915572

>  <JCHEM_POLAR_SURFACE_AREA>
139.59

>  <JCHEM_REFRACTIVITY>
87.7448

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[5-(5.7-dihydroxy-4-oxo-2.3-dihydro-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

>  <IUPAC_name>
[5-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidanesulfonic acid

>  <mass>
382.34

>  <empirical_formula>
C16H14O9S

>  <atomic_composition_%w>
C (50.26%) - H (3.69%) - O (37.66%) - S (8.39%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.81

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.20

>  <topological_PSA>
139.59

>  <molecular_polarizability>
34.70

>  <molecular_polarizability_avg>
35.35

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	0.10
1.00	-0.14
2.00	-0.17
3.00	-0.17
4.00	-0.17
5.00	-0.17
6.00	-0.18
7.00	-0.22
8.00	-0.51
9.00	-1.26
10.00	-2.07
11.00	-2.77
12.00	-3.61
13.00	-4.23
14.00	-4.41

>  <Balaba_index>
1.67

>  <Harary_index>
98.72

>  <hyper_Wiener_index>
6275

>  <Platt_index>
84

>  <Randic_index>
12.17

>  <Szeged_index>
2846

>  <Wiener_index>
1649

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
477.09

>  <Accessible_Surface_Area>
574.90

>  <ASA_positive>
354.65

>  <ASA_negative>
220.26

>  <ASA_hydrophobic>
398.77

>  <ASA_polar>
176.13

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.01
7.00	-1.11
8.00	-1.55
9.00	-1.94
10.00	-2.14
11.00	-2.64
12.00	-2.95
13.00	-3.00
14.00	-3.04

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	17.00
1.00	17.00
2.00	17.00
3.00	17.00
4.00	17.00
5.00	17.00
6.00	17.01
7.00	17.11
8.00	17.55
9.00	17.94
10.00	18.17
11.00	18.69
12.00	18.96
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.45
9.00	1.06
10.00	0.83
11.00	0.31
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
87.74

>  <resonant_structures>
60

>  <number_of_bonds>
42

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
40

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;1;1;1;0;2;2;1;1;1;0;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
94.00

>  <maximal_proj_radius>
7.80

>  <minimal_proj_area>
52.95

>  <minimal_proj_radius>
4.99

$$$$
73635
  Mrv0541 05091612562D          

 22 24  0  0  1  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000795

>  <SMILES>
COC1=C(O)C=CC(=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6.13.17-19H.7H2.1H3/t13-/m0/s1

>  <INCHI_KEY>
InChIKey=FTODBIPDTXRIGS-ZDUSSCGKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.248199879318648

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
302.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O6

>  <JCHEM_IUPAC>
(2S)-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.53

>  <JCHEM_LOGP>
2.6774367846666665

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
302.2788

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.842488767301923

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.9173939762373164

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.861319727568447

>  <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

>  <JCHEM_REFRACTIVITY>
77.75300000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.33e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
homoeriodictyol

>  <IUPAC_name>
(2S)-5.7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
302.28

>  <empirical_formula>
C16H14O6

>  <atomic_composition_%w>
C (63.57%) - H (4.67%) - O (31.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.82

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.68

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.84

>  <molecular_polarizability_avg>
29.25

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2O

>  <logD>
0.00	2.68
1.00	2.68
2.00	2.68
3.00	2.68
4.00	2.68
5.00	2.68
6.00	2.67
7.00	2.63
8.00	2.33
9.00	1.54
10.00	0.43
11.00	-1.01
12.00	-2.59
13.00	-3.50
14.00	-3.72

>  <Balaba_index>
1.66

>  <Harary_index>
78.07

>  <hyper_Wiener_index>
3471

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1893

>  <Wiener_index>
1025

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
395.62

>  <Accessible_Surface_Area>
464.56

>  <ASA_positive>
336.88

>  <ASA_negative>
127.68

>  <ASA_hydrophobic>
305.18

>  <ASA_polar>
159.38

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.56
9.00	-1.06
10.00	-1.73
11.00	-2.57
12.00	-2.94
13.00	-3.00
14.00	-3.02

>  <isoelectric_point>
2.05

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.11
8.00	12.56
9.00	13.05
10.00	13.73
11.00	14.61
12.00	14.95
13.00	14.99
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.89
8.00	2.44
9.00	1.95
10.00	1.27
11.00	0.39
12.00	0.05
13.00	0.01
14.00	0.00

>  <refractivity>
77.75

>  <resonant_structures>
5

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
80.54

>  <maximal_proj_radius>
5.93

>  <minimal_proj_area>
46.75

>  <minimal_proj_radius>
5.39

$$$$
PE000796
  Mrv0541 05091612572D          

 37 40  0  0  0  0            999 V2000
    1.7867    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.0827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3586    0.3298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3586    1.1548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6442    1.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9297    1.1548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6441    2.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731   -0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586   -1.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -1.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282   -0.5440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    0.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4162    1.9778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    2.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 26  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000796

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6.13.16-19.21-23.25-27H.7H2.(H.28.29)/t13?.16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=DFIUUCDSSKATFP-DNPGXZAYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.52937840464257

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.73

>  <JCHEM_LOGP>
0.8873144950000008

>  <ALOGPS_LOGS>
-2.48

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.921820317841155

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2136269014547363

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613771284

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.30159999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.48e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxo-2.3-dihydro-1-benzopyran-2-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
180.95

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.89

>  <topological_PSA>
183.21

>  <molecular_polarizability>
41.01

>  <molecular_polarizability_avg>
42.53

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.89
1.00	0.88
2.00	0.86
3.00	0.68
4.00	0.04
5.00	-0.90
6.00	-1.83
7.00	-2.50
8.00	-2.96
9.00	-3.73
10.00	-4.54
11.00	-5.26
12.00	-6.29
13.00	-7.70
14.00	-9.49

>  <Balaba_index>
1.30

>  <Harary_index>
130.75

>  <hyper_Wiener_index>
15832

>  <Platt_index>
134

>  <Randic_index>
16.88

>  <Szeged_index>
5524

>  <Wiener_index>
3209

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
550.41

>  <Accessible_Surface_Area>
550.96

>  <ASA_positive>
371.85

>  <ASA_negative>
179.11

>  <ASA_hydrophobic>
296.36

>  <ASA_polar>
254.60

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.38
4.00	-0.86
5.00	-0.99
6.00	-1.01
7.00	-1.11
8.00	-1.55
9.00	-1.94
10.00	-2.15
11.00	-2.71
12.00	-3.40
13.00	-4.30
14.00	-5.10

>  <isoelectric_point>
0.07

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.06
3.00	22.38
4.00	22.86
5.00	22.99
6.00	23.01
7.00	23.11
8.00	23.55
9.00	23.95
10.00	24.18
11.00	24.75
12.00	25.37
13.00	26.22
14.00	26.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.62
4.00	5.14
5.00	5.01
6.00	4.99
7.00	4.89
8.00	4.45
9.00	4.05
10.00	3.82
11.00	3.25
12.00	2.63
13.00	1.78
14.00	1.02

>  <refractivity>
103.30

>  <resonant_structures>
15

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;2;2;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
104.27

>  <maximal_proj_radius>
8.88

>  <minimal_proj_area>
53.14

>  <minimal_proj_radius>
4.78

$$$$
PE000797
  Mrv0541 05091612582D          

 37 40  0  0  0  0            999 V2000
    1.7867    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.5721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9542   -3.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2398   -3.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5253   -3.3971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5253   -2.5721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8108   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -4.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832   -2.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687   -1.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -2.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -4.2201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558   -4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 20  1  0  0  0  0
 26 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000797

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)12-7-11(24)15-13(30-12)5-10(23)6-14(15)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6.12.16-19.21-23.25-27H.7H2.(H.28.29)/t12?.16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=ZTQGTBHHQGGBSV-ATVZYYHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.55849635978589

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.57

>  <JCHEM_LOGP>
0.23731449500000085

>  <ALOGPS_LOGS>
-2.35

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.802525633408969

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.769260548371402

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605768414

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.3016

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.00e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
174.34

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.24

>  <topological_PSA>
183.21

>  <molecular_polarizability>
41.01

>  <molecular_polarizability_avg>
42.56

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC(O)=CC3=C2C(=O)CC(O3)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.24
1.00	0.23
2.00	0.17
3.00	-0.19
4.00	-1.02
5.00	-1.98
6.00	-2.82
7.00	-3.28
8.00	-3.70
9.00	-4.59
10.00	-5.79
11.00	-6.88
12.00	-7.70
13.00	-8.66
14.00	-10.32

>  <Balaba_index>
1.45

>  <Harary_index>
134.23

>  <hyper_Wiener_index>
12856

>  <Platt_index>
134

>  <Randic_index>
16.88

>  <Szeged_index>
5092

>  <Wiener_index>
2921

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
551.65

>  <Accessible_Surface_Area>
546.71

>  <ASA_positive>
352.42

>  <ASA_negative>
194.29

>  <ASA_hydrophobic>
303.67

>  <ASA_polar>
243.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.15
3.00	-0.63
4.00	-0.94
5.00	-1.00
6.00	-1.02
7.00	-1.14
8.00	-1.64
9.00	-2.19
10.00	-2.77
11.00	-3.04
12.00	-3.45
13.00	-4.32
14.00	-5.17

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.15
3.00	22.63
4.00	22.94
5.00	23.00
6.00	23.01
7.00	23.14
8.00	23.64
9.00	24.19
10.00	24.77
11.00	25.03
12.00	25.41
13.00	26.23
14.00	26.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.85
3.00	5.37
4.00	5.06
5.00	5.00
6.00	4.99
7.00	4.86
8.00	4.36
9.00	3.81
10.00	3.23
11.00	2.97
12.00	2.59
13.00	1.77
14.00	1.02

>  <refractivity>
103.30

>  <resonant_structures>
15

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;1;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
104.37

>  <maximal_proj_radius>
9.03

>  <minimal_proj_area>
53.58

>  <minimal_proj_radius>
4.90

$$$$
PE000798
  Mrv0541 05091613002D          

 37 40  0  0  0  0            999 V2000
    1.7867    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -2.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -2.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    0.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -0.0973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3841   -0.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6697   -1.3349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9552   -0.9223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9552   -0.0973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2407   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986   -1.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131   -0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986    1.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256   -0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417   -1.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427   -0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
 13 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000798

>  <SMILES>
[H][C@@]1(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6.13.16-19.21-23.25-27H.7H2.(H.28.29)/t13?.16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=BDCRTIDKZGEVEN-DNPGXZAYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.80963252431532

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
448.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
0.8873144950000008

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
448.3769

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.316047642455896

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7317148775775277

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778063371

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.30159999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.69e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
448.38

>  <empirical_formula>
C21H20O11

>  <atomic_composition_%w>
C (56.25%) - H (4.5%) - O (39.25%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
180.65

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.89

>  <topological_PSA>
183.21

>  <molecular_polarizability>
41.01

>  <molecular_polarizability_avg>
42.81

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.89
1.00	0.88
2.00	0.81
3.00	0.43
4.00	-0.40
5.00	-1.36
6.00	-2.19
7.00	-2.57
8.00	-2.65
9.00	-2.83
10.00	-3.66
11.00	-5.27
12.00	-6.74
13.00	-7.93
14.00	-9.59

>  <Balaba_index>
1.40

>  <Harary_index>
133.00

>  <hyper_Wiener_index>
13474

>  <Platt_index>
134

>  <Randic_index>
16.88

>  <Szeged_index>
5164

>  <Wiener_index>
2993

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
551.02

>  <Accessible_Surface_Area>
558.02

>  <ASA_positive>
352.78

>  <ASA_negative>
205.24

>  <ASA_hydrophobic>
301.07

>  <ASA_polar>
256.95

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.65
4.00	-0.95
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.42
10.00	-2.34
11.00	-2.96
12.00	-3.44
13.00	-4.31
14.00	-5.11

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.16
3.00	22.65
4.00	22.95
5.00	22.99
6.00	23.00
7.00	23.00
8.00	23.05
9.00	23.38
10.00	24.37
11.00	24.96
12.00	25.40
13.00	26.22
14.00	26.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.84
3.00	5.35
4.00	5.05
5.00	5.01
6.00	5.00
7.00	5.00
8.00	4.95
9.00	4.62
10.00	3.63
11.00	3.04
12.00	2.60
13.00	1.78
14.00	1.02

>  <refractivity>
103.30

>  <resonant_structures>
15

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;1;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
104.05

>  <maximal_proj_radius>
8.97

>  <minimal_proj_area>
56.71

>  <minimal_proj_radius>
5.23

$$$$
PE000799
  Mrv0541 05091613012D          

 46 50  0  0  0  0            999 V2000
    1.3740    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0550   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3740   -3.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0885   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0885   -1.9673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3740   -1.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8029   -1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -3.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    0.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418    1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0563    2.1577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7708    1.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7708    0.9202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0563    0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4852    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4853    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    1.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 40 19  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  6  0  0  0
 38 42  1  1  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000799

>  <SMILES>
COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-14(12)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-6.13.17-24.27-29.31-36H.7H2.1H3.(H.37.38)(H.39.40)/t13?.17-.18-.19-.20-.21+.22+.23-.24-.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=DRQALSJOSDMKCR-HXPBIGRZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.78502588968247

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
654.143214156

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H30O18

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(7-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.06

>  <JCHEM_LOGP>
-1.218150326

>  <ALOGPS_LOGS>
-2.33

>  <JCHEM_MASS>
654.527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.244622000792954

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.572468092238239

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699693333

>  <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

>  <JCHEM_REFRACTIVITY>
141.77660000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
3.09e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(7-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-2.3-dihydro-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[5-(7-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-4-oxo-3.4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
654.53

>  <empirical_formula>
C28H30O18

>  <atomic_composition_%w>
C (51.38%) - H (4.62%) - O (44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
324.93

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
9

>  <logP>
-1.22

>  <topological_PSA>
288.66

>  <molecular_polarizability>
57.37

>  <molecular_polarizability_avg>
60.15

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC=C(C=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O

>  <logD>
0.00	-1.22
1.00	-1.23
2.00	-1.33
3.00	-1.93
4.00	-3.47
5.00	-5.38
6.00	-7.12
7.00	-8.06
8.00	-8.26
9.00	-8.33
10.00	-8.66
11.00	-9.46
12.00	-10.43
13.00	-11.97
14.00	-14.42

>  <Balaba_index>
1.19

>  <Harary_index>
221.79

>  <hyper_Wiener_index>
48520

>  <Platt_index>
150

>  <Randic_index>
21.71

>  <Szeged_index>
13695

>  <Wiener_index>
8276

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
801.62

>  <Accessible_Surface_Area>
733.05

>  <ASA_positive>
501.26

>  <ASA_negative>
231.79

>  <ASA_hydrophobic>
375.95

>  <ASA_polar>
357.10

>  <charge_distribution>
0.00	-0.00
1.00	-0.03
2.00	-0.29
3.00	-1.18
4.00	-1.86
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.01
9.00	-2.13
10.00	-2.61
11.00	-3.13
12.00	-4.13
13.00	-5.83
14.00	-7.36

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.03
2.00	36.23
3.00	37.10
4.00	37.84
5.00	37.98
6.00	38.00
7.00	38.00
8.00	38.01
9.00	38.13
10.00	38.60
11.00	39.03
12.00	39.66
13.00	40.98
14.00	41.80

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.97
2.00	8.77
3.00	7.90
4.00	7.16
5.00	7.02
6.00	7.00
7.00	7.00
8.00	6.99
9.00	6.87
10.00	6.40
11.00	5.97
12.00	5.34
13.00	4.02
14.00	3.20

>  <refractivity>
141.78

>  <resonant_structures>
45

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
38

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
34

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;1;1;1;0;2;2;1;1;1;0;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
134.72

>  <maximal_proj_radius>
9.64

>  <minimal_proj_area>
82.13

>  <minimal_proj_radius>
6.10

$$$$
PE000800
  Mrv0541 05091613022D          

 46 50  0  0  1  0            999 V2000
    2.7647    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0932   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8090   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5234   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0945   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6655   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5234    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9511   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2366   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2366   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8077   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8077   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
 37 44  1  1  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000800

>  <SMILES>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C28H30O18/c1-41-12-3-2-8(4-10(12)29)13-7-11(30)16-14(43-13)5-9(42-27-21(35)17(31)19(33)23(45-27)25(37)38)6-15(16)44-28-22(36)18(32)20(34)24(46-28)26(39)40/h2-6.13.17-24.27-29.31-36H.7H2.1H3.(H.37.38)(H.39.40)/t13?.17-.18-.19-.20-.21+.22+.23-.24-.27+.28+/m0/s1

>  <INCHI_KEY>
InChIKey=DDHZYRQUEFLRIC-HXPBIGRZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
60.88674672976504

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
654.143214156

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H30O18

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[(5-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.06

>  <JCHEM_LOGP>
-1.8681503259999999

>  <ALOGPS_LOGS>
-2.20

>  <JCHEM_MASS>
654.527

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
2.9936052856614124

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.390595616711509

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986544082733

>  <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

>  <JCHEM_REFRACTIVITY>
141.77660000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
4.13e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[(5-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-7-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[(5-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
654.53

>  <empirical_formula>
C28H30O18

>  <atomic_composition_%w>
C (51.38%) - H (4.62%) - O (44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
305.37

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
9

>  <logP>
-1.87

>  <topological_PSA>
288.66

>  <molecular_polarizability>
57.37

>  <molecular_polarizability_avg>
60.89

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

>  <logD>
0.00	-1.87
1.00	-1.89
2.00	-2.03
3.00	-2.83
4.00	-4.52
5.00	-6.44
6.00	-8.08
7.00	-8.79
8.00	-8.92
9.00	-8.99
10.00	-9.34
11.00	-10.15
12.00	-11.15
13.00	-12.69
14.00	-15.15

>  <Balaba_index>
1.31

>  <Harary_index>
226.44

>  <hyper_Wiener_index>
39026

>  <Platt_index>
150

>  <Randic_index>
21.71

>  <Szeged_index>
12735

>  <Wiener_index>
7580

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
803.33

>  <Accessible_Surface_Area>
775.84

>  <ASA_positive>
518.30

>  <ASA_negative>
257.54

>  <ASA_hydrophobic>
391.73

>  <ASA_polar>
384.11

>  <charge_distribution>
0.00	-0.00
1.00	-0.05
2.00	-0.38
3.00	-1.31
4.00	-1.89
5.00	-1.99
6.00	-2.00
7.00	-2.00
8.00	-2.02
9.00	-2.14
10.00	-2.64
11.00	-3.14
12.00	-4.14
13.00	-5.90
14.00	-7.59

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.04
2.00	36.34
3.00	37.34
4.00	37.91
5.00	37.99
6.00	38.00
7.00	38.00
8.00	38.02
9.00	38.14
10.00	38.63
11.00	39.03
12.00	39.66
13.00	40.98
14.00	41.80

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.96
2.00	8.66
3.00	7.66
4.00	7.09
5.00	7.01
6.00	7.00
7.00	7.00
8.00	6.98
9.00	6.86
10.00	6.37
11.00	5.97
12.00	5.34
13.00	4.02
14.00	3.20

>  <refractivity>
141.78

>  <resonant_structures>
45

>  <number_of_bonds>
80

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
38

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
76

>  <aliphatic_atoms>
34

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;1;1;1;0;2;2;1;1;1;0;1;1;1;1;0;1;0;1;0;0;0;0;1;1;0;1;1;1;1;0;1;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

>  <maximal_proj_area>
149.99

>  <maximal_proj_radius>
9.19

>  <minimal_proj_area>
93.75

>  <minimal_proj_radius>
7.28

$$$$
73202
  Mrv0541 05091613032D          

 20 22  0  0  1  0            999 V2000
    4.5079    0.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.4740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5079   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000801

>  <SMILES>
O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7.14-17.19H/t14-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=SUYJZKRQHBQNCA-LSDHHAIUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.3871392888146

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
(2R.3R)-3.5.7-trihydroxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
1.46

>  <JCHEM_LOGP>
2.423514911333333

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.520694228184057

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.815267359610648

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.878080568115606

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
70.64710000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
9.68e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pinobanksin

>  <IUPAC_name>
(2R.3R)-3.5.7-trihydroxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
129.28

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.42

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.30

>  <molecular_polarizability_avg>
26.42

>  <rotatable_bonds>
1

>  <SMILES_format>
O[C@@H]1[C@H](OC2=C(C(O)=CC(O)=C2)C1=O)C1=CC=CC=C1

>  <logD>
0.00	2.42
1.00	2.42
2.00	2.42
3.00	2.42
4.00	2.42
5.00	2.42
6.00	2.42
7.00	2.36
8.00	2.02
9.00	1.25
10.00	0.45
11.00	-0.29
12.00	-1.28
13.00	-2.44
14.00	-3.48

>  <Balaba_index>
1.59

>  <Harary_index>
69.17

>  <hyper_Wiener_index>
2237

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1430

>  <Wiener_index>
747

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
345.26

>  <Accessible_Surface_Area>
400.51

>  <ASA_positive>
262.38

>  <ASA_negative>
138.13

>  <ASA_hydrophobic>
258.40

>  <ASA_polar>
142.11

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.13
8.00	-0.61
9.00	-0.96
10.00	-1.19
11.00	-1.76
12.00	-2.30
13.00	-2.83
14.00	-2.98

>  <isoelectric_point>
2.04

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.13
8.00	10.61
9.00	10.97
10.00	11.23
11.00	11.80
12.00	12.31
13.00	12.83
14.00	12.98

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.87
8.00	2.39
9.00	2.03
10.00	1.77
11.00	1.20
12.00	0.69
13.00	0.17
14.00	0.02

>  <refractivity>
70.65

>  <resonant_structures>
5

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
70.91

>  <maximal_proj_radius>
5.96

>  <minimal_proj_area>
44.64

>  <minimal_proj_radius>
5.02

$$$$
147459
  Mrv0541 05091613042D          

 21 23  0  0  1  0            999 V2000
    4.5079    0.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503   -1.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202    0.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934   -0.3941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6600   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  3  9  2  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000802

>  <SMILES>
COC1=C2C(=O)[C@H](O)[C@H](OC2=CC(O)=C1)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-7-10(17)8-12-13(11)14(18)15(19)16(21-12)9-5-3-2-4-6-9/h2-8.15-17.19H.1H3/t15-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=NIMIDMFTGGTHOH-JKSUJKDBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.46901778128369

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
(2R.3R)-3.7-dihydroxy-5-methoxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.14

>  <JCHEM_LOGP>
1.9194089673333334

>  <ALOGPS_LOGS>
-2.75

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.19876000752059

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.750735987275856

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.043996882898452

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
75.12940000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.04e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R.3R)-3.7-dihydroxy-5-methoxy-2-phenyl-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(2R.3R)-3.7-dihydroxy-5-methoxy-2-phenyl-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
141.01

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.92

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.21

>  <molecular_polarizability_avg>
28.47

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=CC2=C1C(=O)[C@H](O)[C@H](O2)C1=CC=CC=C1

>  <logD>
0.00	1.92
1.00	1.92
2.00	1.92
3.00	1.92
4.00	1.92
5.00	1.92
6.00	1.91
7.00	1.85
8.00	1.48
9.00	0.70
10.00	0.03
11.00	-0.21
12.00	-0.43
13.00	-1.08
14.00	-2.00

>  <Balaba_index>
1.53

>  <Harary_index>
74.13

>  <hyper_Wiener_index>
2645

>  <Platt_index>
66

>  <Randic_index>
10.11

>  <Szeged_index>
1612

>  <Wiener_index>
856

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
383.24

>  <Accessible_Surface_Area>
454.91

>  <ASA_positive>
324.57

>  <ASA_negative>
130.35

>  <ASA_hydrophobic>
338.53

>  <ASA_polar>
116.38

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.64
9.00	-0.95
10.00	-1.00
11.00	-1.06
12.00	-1.39
13.00	-1.86
14.00	-1.98

>  <isoelectric_point>
1.94

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.15
8.00	10.64
9.00	10.95
10.00	11.00
11.00	11.06
12.00	11.39
13.00	11.86
14.00	11.98

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.85
8.00	1.36
9.00	1.05
10.00	1.00
11.00	0.94
12.00	0.61
13.00	0.14
14.00	0.02

>  <refractivity>
75.13

>  <resonant_structures>
5

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;2;1;1;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
76.18

>  <maximal_proj_radius>
6.37

>  <minimal_proj_area>
48.82

>  <minimal_proj_radius>
4.88

$$$$
5273755
  Mrv0541 05091613052D          

 25 27  0  0  0  0            999 V2000
    5.2453    0.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   -0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443    1.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4218   -0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315    1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   -0.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8411    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000809

>  <SMILES>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C(OC)=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8.20-21H.1-3H3

>  <INCHI_KEY>
InChIKey=DRRWBCNQOKKKOL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.94030105328844

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
344.089602866

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H16O7

>  <JCHEM_IUPAC>
2-(3.4-dimethoxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.89

>  <JCHEM_LOGP>
2.5372406583333333

>  <ALOGPS_LOGS>
-3.91

>  <JCHEM_MASS>
344.3154

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.82888411144905

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.15491096709655

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.317512637276356

>  <JCHEM_POLAR_SURFACE_AREA>
94.45

>  <JCHEM_REFRACTIVITY>
90.3226

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.22e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
eupatilin

>  <IUPAC_name>
2-(3.4-dimethoxyphenyl)-5.7-dihydroxy-6-methoxy-4H-chromen-4-one

>  <mass>
344.32

>  <empirical_formula>
C18H16O7

>  <atomic_composition_%w>
C (62.79%) - H (4.68%) - O (32.53%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
123.18

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
2

>  <logP>
2.54

>  <topological_PSA>
94.45

>  <molecular_polarizability>
34.10

>  <molecular_polarizability_avg>
34.94

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(OC)C=C(C=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

>  <logD>
0.00	2.54
1.00	2.54
2.00	2.54
3.00	2.54
4.00	2.54
5.00	2.53
6.00	2.51
7.00	2.31
8.00	1.65
9.00	0.82
10.00	0.12
11.00	-0.70
12.00	-1.37
13.00	-1.58
14.00	-1.61

>  <Balaba_index>
1.49

>  <Harary_index>
93.76

>  <hyper_Wiener_index>
5558

>  <Platt_index>
78

>  <Randic_index>
11.99

>  <Szeged_index>
2668

>  <Wiener_index>
1478

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
458.63

>  <Accessible_Surface_Area>
588.51

>  <ASA_positive>
453.18

>  <ASA_negative>
135.32

>  <ASA_hydrophobic>
440.79

>  <ASA_polar>
147.72

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.41
8.00	-0.89
9.00	-1.09
10.00	-1.54
11.00	-1.92
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.59

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.01
6.00	14.07
7.00	14.41
8.00	14.89
9.00	15.12
10.00	15.60
11.00	15.94
12.00	15.99
13.00	16.00
14.00	16.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.93
7.00	1.59
8.00	1.11
9.00	0.88
10.00	0.40
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
90.32

>  <resonant_structures>
200

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
102.39

>  <maximal_proj_radius>
8.76

>  <minimal_proj_area>
41.56

>  <minimal_proj_radius>
4.75

$$$$
5281665
  Mrv0541 05091613062D          

 21 23  0  0  0  0            999 V2000
    4.9739   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    1.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -1.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000810

>  <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(O)=C(O)C=C2O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6.16-17.19-20H

>  <INCHI_KEY>
InChIKey=NXHQVROAKYDSNW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.616552605196595

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
5.7.8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.68

>  <JCHEM_LOGP>
2.4031238119999996

>  <ALOGPS_LOGS>
-3.25

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.697353134739167

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.813993756173113

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.096177978450844

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
74.89480000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isoscutellarein

>  <IUPAC_name>
5.7.8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
87.33

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.40

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.62

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(O)=C2O1

>  <logD>
0.00	2.40
1.00	2.40
2.00	2.40
3.00	2.40
4.00	2.40
5.00	2.40
6.00	2.34
7.00	2.00
8.00	1.16
9.00	0.05
10.00	-1.28
11.00	-2.75
12.00	-3.71
13.00	-4.07
14.00	-4.49

>  <Balaba_index>
1.48

>  <Harary_index>
73.73

>  <hyper_Wiener_index>
2826

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1660

>  <Wiener_index>
880

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
336.94

>  <Accessible_Surface_Area>
428.50

>  <ASA_positive>
260.96

>  <ASA_negative>
167.54

>  <ASA_hydrophobic>
232.15

>  <ASA_polar>
196.35

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.63
8.00	-1.12
9.00	-1.78
10.00	-2.52
11.00	-2.93
12.00	-3.01
13.00	-3.13
14.00	-3.60

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.13
7.00	12.62
8.00	13.11
9.00	13.77
10.00	14.52
11.00	14.93
12.00	15.01
13.00	15.16
14.00	15.65

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.87
7.00	3.38
8.00	2.89
9.00	2.23
10.00	1.48
11.00	1.07
12.00	0.99
13.00	0.84
14.00	0.35

>  <refractivity>
74.89

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.72

>  <maximal_proj_radius>
7.13

>  <minimal_proj_area>
35.94

>  <minimal_proj_radius>
4.50

$$$$
554001
  Mrv0541 05091613082D          

 61 64  0  0  1  0            999 V2000
    6.6811    2.7366    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    3.4511    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.3955    0.6740    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.7846    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -1.8010    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -3.4511    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   12.4482    0.2925    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -3.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   -0.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -3.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7322    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561    2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    3.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8081   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3955   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -0.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790   -4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3095   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5903    0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0224   -0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0193    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 15  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 19  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 35  1  0  0  0  0
 13 25  1  0  0  0  0
 14 25  2  0  0  0  0
 15 36  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 48  1  0  0  0  0
 18 44  2  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 49  1  0  0  0  0
 48 49  2  0  0  0  0
 48 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000816

>  <SMILES>
C[Si](C)(C)OC1C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C=C(OC3=C2)C2=CC=C(O[Si](C)(C)C)C=C2)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C42H74O12Si7/c1-55(2.3)48-29-24-22-28(23-25-29)31-26-30(43)34-32(45-31)27-33(35(49-56(4.5)6)36(34)50-57(7.8)9)46-42-40(53-60(16.17)18)38(52-59(13.14)15)37(51-58(10.11)12)39(47-42)41(44)54-61(19.20)21/h22-27.37-40.42H.1-21H3

>  <INCHI_KEY>
InChIKey=AKSFRIZGMLTODI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
101.5997693212862

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
966.356513563

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C42H74O12Si7

>  <JCHEM_IUPAC>
trimethylsilyl 6-({4-oxo-5.6-bis[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}-4H-chromen-7-yl}oxy)-3.4.5-tris[(trimethylsilyl)oxy]oxane-2-carboxylate

>  <ALOGPS_LOGP>
7.18

>  <JCHEM_LOGP>
11.290099999999995

>  <ALOGPS_LOGS>
-6.80

>  <JCHEM_MASS>
967.6283

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
15.476718263220004

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.4132733530456405

>  <JCHEM_POLAR_SURFACE_AREA>
126.44000000000004

>  <JCHEM_REFRACTIVITY>
220.0747

>  <JCHEM_ROTATABLE_BOND_COUNT>
18

>  <ALOGPS_SOLUBILITY>
1.52e-04 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl 6-({4-oxo-5.6-bis[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}chromen-7-yl}oxy)-3.4.5-tris[(trimethylsilyl)oxy]oxane-2-carboxylate

>  <IUPAC_name>
trimethylsilyl 6-({4-oxo-5.6-bis[(trimethylsilyl)oxy]-2-{4-[(trimethylsilyl)oxy]phenyl}-4H-chromen-7-yl}oxy)-3.4.5-tris[(trimethylsilyl)oxy]oxane-2-carboxylate

>  <mass>
967.63

>  <empirical_formula>
C42H74O12Si7

>  <atomic_composition_%w>
C (52.13%) - H (7.71%) - O (19.84%) - Si (20.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
315.51

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
0

>  <logP>
11.29

>  <topological_PSA>
126.44

>  <molecular_polarizability>
101.13

>  <molecular_polarizability_avg>
101.55

>  <rotatable_bonds>
18

>  <SMILES_format>
C[Si](C)(C)OC1C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(=O)C=C(OC3=C2)C2=CC=C(O[Si](C)(C)C)C=C2)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C

>  <logD>
0.00	11.29
1.00	11.29
2.00	11.29
3.00	11.29
4.00	11.29
5.00	11.29
6.00	11.29
7.00	11.29
8.00	11.29
9.00	11.29
10.00	11.29
11.00	11.29
12.00	11.29
13.00	11.29
14.00	11.29

>  <Balaba_index>
1.70

>  <Harary_index>
347.35

>  <hyper_Wiener_index>
85308

>  <Platt_index>
206

>  <Randic_index>
27.37

>  <Szeged_index>
23056

>  <Wiener_index>
15026

>  <Wiener_polarity>
97

>  <vdwaals_surface_area>
1531.78

>  <Accessible_Surface_Area>
1377.26

>  <ASA_positive>
1018.60

>  <ASA_negative>
358.66

>  <ASA_hydrophobic>
1277.35

>  <ASA_polar>
99.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.00
14.00	-0.03

>  <isoelectric_point>
6.15

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.00
8.00	22.00
9.00	22.00
10.00	22.00
11.00	22.00
12.00	22.00
13.00	22.00
14.00	22.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
220.07

>  <resonant_structures>
200

>  <number_of_bonds>
138

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
47

>  <aromatic_bonds>
17

>  <chain_bonds>
41

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
135

>  <aliphatic_atoms>
45

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
39

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
0;0;0;0;0;0;0;1;0;0;0;0;0;0;0;0;1;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;1;1;1;0;0;0;1;2;2;1;0;0;0;1;1;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
219.49

>  <maximal_proj_radius>
10.33

>  <minimal_proj_area>
137.90

>  <minimal_proj_radius>
8.69

$$$$
5281702
  Mrv0541 05091613092D          

 24 26  0  0  0  0            999 V2000
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -2.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000817

>  <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7.18-19.21H.1-2H3

>  <INCHI_KEY>
InChIKey=HRGUSFBJBOKSML-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.74198338105688

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
330.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O7

>  <JCHEM_IUPAC>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
2.391346602333333

>  <ALOGPS_LOGS>
-3.74

>  <JCHEM_MASS>
330.2889

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.551079810491885

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.633366837725781

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.540443684951611

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
85.84030000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
5.96e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tricin

>  <IUPAC_name>
5.7-dihydroxy-2-(4-hydroxy-3.5-dimethoxyphenyl)-4H-chromen-4-one

>  <mass>
330.29

>  <empirical_formula>
C17H14O7

>  <atomic_composition_%w>
C (61.82%) - H (4.27%) - O (33.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
101.55

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.39

>  <topological_PSA>
105.45

>  <molecular_polarizability>
32.20

>  <molecular_polarizability_avg>
32.74

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.39
1.00	2.39
2.00	2.39
3.00	2.39
4.00	2.39
5.00	2.38
6.00	2.30
7.00	1.87
8.00	0.97
9.00	-0.24
10.00	-1.79
11.00	-3.23
12.00	-3.85
13.00	-3.96
14.00	-3.97

>  <Balaba_index>
1.57

>  <Harary_index>
88.96

>  <hyper_Wiener_index>
4477

>  <Platt_index>
76

>  <Randic_index>
11.44

>  <Szeged_index>
2314

>  <Wiener_index>
1282

>  <Wiener_polarity>
43

>  <vdwaals_surface_area>
422.04

>  <Accessible_Surface_Area>
545.06

>  <ASA_positive>
403.30

>  <ASA_negative>
141.76

>  <ASA_hydrophobic>
361.82

>  <ASA_polar>
183.24

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.19
7.00	-0.73
8.00	-1.21
9.00	-2.00
10.00	-2.75
11.00	-2.97
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.05

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.02
6.00	14.19
7.00	14.72
8.00	15.20
9.00	16.02
10.00	16.79
11.00	16.98
12.00	17.00
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.81
7.00	2.28
8.00	1.80
9.00	0.98
10.00	0.21
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
85.84

>  <resonant_structures>
200

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;1;2;2;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.34

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
44.09

>  <minimal_proj_radius>
4.88

$$$$
PE000819
  Mrv0541 05091613102D          

 39 42  0  0  1  0            999 V2000
    2.1994   -2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849   -1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -4.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -5.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -6.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -4.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -5.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -6.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -4.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -3.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -3.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    0.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1994   -0.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4849    0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1994   -1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9138   -1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283   -1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6283   -0.3961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3428    0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -2.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835    0.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -0.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869   -1.0778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    0.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
  1 22  1  0  0  0  0
 27  7  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 27 37  1  6  0  0  0
 29 38  1  6  0  0  0
 30 39  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000819

>  <SMILES>
[H][C@@]1(OC2=CC(=CC=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5.14.16-17.19.21-24.26-29H.(H.30.31)/t14-.16-.17+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=LBJLXDMWOKJIPQ-JENRNSKYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.007974454111206

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
478.074740662

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-hydroxy-5-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.03

>  <JCHEM_LOGP>
0.20850590866666627

>  <ALOGPS_LOGS>
-2.41

>  <JCHEM_MASS>
478.3598

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.412302599235467

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.941730946439428

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699709746

>  <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

>  <JCHEM_REFRACTIVITY>
108.87399999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.85e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-hydroxy-5-(3.5.7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-hydroxy-5-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
478.36

>  <empirical_formula>
C21H18O13

>  <atomic_composition_%w>
C (52.73%) - H (3.79%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
216.65

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.21

>  <topological_PSA>
223.67

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
44.01

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC(=CC=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.21
1.00	0.20
2.00	0.16
3.00	-0.12
4.00	-0.89
5.00	-1.85
6.00	-2.86
7.00	-3.87
8.00	-4.89
9.00	-6.04
10.00	-7.67
11.00	-9.62
12.00	-11.25
13.00	-13.03
14.00	-15.29

>  <Balaba_index>
1.37

>  <Harary_index>
146.87

>  <hyper_Wiener_index>
15629

>  <Platt_index>
142

>  <Randic_index>
17.71

>  <Szeged_index>
5850

>  <Wiener_index>
3441

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
550.57

>  <Accessible_Surface_Area>
561.97

>  <ASA_positive>
358.79

>  <ASA_negative>
203.18

>  <ASA_hydrophobic>
243.85

>  <ASA_polar>
318.11

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.10
3.00	-0.53
4.00	-0.92
5.00	-1.03
6.00	-1.27
7.00	-1.83
8.00	-2.35
9.00	-3.44
10.00	-4.45
11.00	-4.98
12.00	-5.44
13.00	-6.30
14.00	-7.05

>  <isoelectric_point>
0.17

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.10
3.00	26.53
4.00	26.92
5.00	27.03
6.00	27.27
7.00	27.81
8.00	28.22
9.00	29.08
10.00	30.00
11.00	30.73
12.00	31.32
13.00	32.17
14.00	32.82

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.90
3.00	7.47
4.00	7.08
5.00	6.97
6.00	6.73
7.00	6.19
8.00	5.78
9.00	4.92
10.00	4.00
11.00	3.27
12.00	2.68
13.00	1.83
14.00	1.18

>  <refractivity>
108.87

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;0;1;0;2;1;0;1;1;0;1;2;1;0;0;1;1;0;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
122.21

>  <maximal_proj_radius>
8.91

>  <minimal_proj_area>
57.94

>  <minimal_proj_radius>
5.64

$$$$
PE000820
  Mrv0541 05091613112D          

 26 28  0  0  0  0            999 V2000
   -0.6595    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -0.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    0.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3740    2.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9128    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    3.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    3.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.9461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 11 15  1  0  0  0  0
 17 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000820

>  <SMILES>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21.22)23/h1-5.16-18.20H.(H.21.22.23)

>  <INCHI_KEY>
InChIKey=OSCLBBUATYLBQA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.79612933788692

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
381.99946723

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O10S

>  <JCHEM_IUPAC>
[2-hydroxy-5-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.330986117666667

>  <ALOGPS_LOGS>
-2.87

>  <JCHEM_MASS>
382.299

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.385645860714874

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.633316982457978

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.099795737806823

>  <JCHEM_POLAR_SURFACE_AREA>
170.82

>  <JCHEM_REFRACTIVITY>
86.85399999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
5.16e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
quercetin 3&#x27;-O-sulfate

>  <IUPAC_name>
[2-hydroxy-5-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl]oxidanesulfonic acid

>  <mass>
382.30

>  <empirical_formula>
C15H10O10S

>  <atomic_composition_%w>
C (47.13%) - H (2.64%) - O (41.85%) - S (8.39%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
74.25

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
2.33

>  <topological_PSA>
170.82

>  <molecular_polarizability>
33.32

>  <molecular_polarizability_avg>
33.75

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <logD>
0.00	0.14
1.00	-0.02
2.00	-0.04
3.00	-0.05
4.00	-0.05
5.00	-0.06
6.00	-0.18
7.00	-0.71
8.00	-1.63
9.00	-2.74
10.00	-4.30
11.00	-6.33
12.00	-7.95
13.00	-9.00
14.00	-9.65

>  <Balaba_index>
1.72

>  <Harary_index>
100.03

>  <hyper_Wiener_index>
5945

>  <Platt_index>
86

>  <Randic_index>
12.06

>  <Szeged_index>
2793

>  <Wiener_index>
1605

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
423.80

>  <Accessible_Surface_Area>
515.96

>  <ASA_positive>
262.44

>  <ASA_negative>
253.52

>  <ASA_hydrophobic>
288.18

>  <ASA_polar>
227.78

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.04
6.00	-1.27
7.00	-1.82
8.00	-2.26
9.00	-3.03
10.00	-4.05
11.00	-4.80
12.00	-4.98
13.00	-5.00
14.00	-5.00

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	19.00
1.00	19.00
2.00	19.00
3.00	19.00
4.00	19.00
5.00	19.03
6.00	19.27
7.00	19.81
8.00	20.22
9.00	21.00
10.00	21.95
11.00	22.70
12.00	22.96
13.00	23.00
14.00	23.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.73
7.00	3.19
8.00	2.78
9.00	2.00
10.00	1.05
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
86.85

>  <resonant_structures>
149

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;2;1;0;1;0;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
97.55

>  <maximal_proj_radius>
7.79

>  <minimal_proj_area>
48.66

>  <minimal_proj_radius>
4.66

$$$$
44259273
  Mrv0541 05091613132D          

 34 37  0  0  1  0            999 V2000
    3.7935    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7071    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7948   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2467    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  1  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
 15  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000821

>  <SMILES>
OC1C(O)[C@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5.14.16-17.19.21-24.26-29H.(H.30.31)/t14?.16-.17?.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=OUQZCILJSVDJFB-JLWVTEDMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.22869022969964

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
478.074740662

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O13

>  <JCHEM_IUPAC>
(2S.3S.6S)-3.4.5-trihydroxy-6-[2-hydroxy-4-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.05

>  <JCHEM_LOGP>
0.20850590866666627

>  <ALOGPS_LOGS>
-2.47

>  <JCHEM_MASS>
478.3598

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.404846846891527

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9724418101655123

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699562913

>  <JCHEM_POLAR_SURFACE_AREA>
223.67

>  <JCHEM_REFRACTIVITY>
108.87399999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
quercetin 4&#x27;-glucuronide

>  <IUPAC_name>
(2S.3S.6S)-3.4.5-trihydroxy-6-[2-hydroxy-4-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
478.36

>  <empirical_formula>
C21H18O13

>  <atomic_composition_%w>
C (52.73%) - H (3.79%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
206.56

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
8

>  <logP>
0.21

>  <topological_PSA>
223.67

>  <molecular_polarizability>
42.19

>  <molecular_polarizability_avg>
44.23

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1C(O)[C@H](OC2=C(O)C=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@@H]([C@H]1O)C(O)=O

>  <logD>
0.00	0.21
1.00	0.20
2.00	0.16
3.00	-0.11
4.00	-0.86
5.00	-1.82
6.00	-2.83
7.00	-3.86
8.00	-4.87
9.00	-5.94
10.00	-7.57
11.00	-9.82
12.00	-11.72
13.00	-13.48
14.00	-15.47

>  <Balaba_index>
1.30

>  <Harary_index>
145.23

>  <hyper_Wiener_index>
17523

>  <Platt_index>
112

>  <Randic_index>
15.99

>  <Szeged_index>
6186

>  <Wiener_index>
3609

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
545.20

>  <Accessible_Surface_Area>
572.03

>  <ASA_positive>
355.92

>  <ASA_negative>
216.11

>  <ASA_hydrophobic>
237.26

>  <ASA_polar>
334.77

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.10
3.00	-0.52
4.00	-0.92
5.00	-1.03
6.00	-1.27
7.00	-1.81
8.00	-2.23
9.00	-3.10
10.00	-4.32
11.00	-4.96
12.00	-5.44
13.00	-6.30
14.00	-7.05

>  <isoelectric_point>
0.17

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.10
3.00	26.52
4.00	26.92
5.00	27.03
6.00	27.27
7.00	27.81
8.00	28.18
9.00	28.98
10.00	30.11
11.00	30.87
12.00	31.34
13.00	32.17
14.00	32.82

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.90
3.00	7.48
4.00	7.08
5.00	6.97
6.00	6.73
7.00	6.19
8.00	5.82
9.00	5.02
10.00	3.89
11.00	3.13
12.00	2.66
13.00	1.83
14.00	1.18

>  <refractivity>
108.87

>  <resonant_structures>
200

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
17

>  <chain_bonds>
14

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
12

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;1;0;0;0;0;0;1;1;1;1;1;0;1;1;1;1;1;1;1;2;1;2;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
129.41

>  <maximal_proj_radius>
8.94

>  <minimal_proj_area>
53.62

>  <minimal_proj_radius>
5.24

$$$$
PE000822
  Mrv0541 05091613142D          

 40 43  0  0  0  0            999 V2000
   -1.9558    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866   -0.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266    0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1872    2.0359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1872    2.8609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4727    3.2734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    2.8609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7582    2.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0438    3.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    4.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    3.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6161    2.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    0.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    2.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447    3.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7887    3.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    2.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    2.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 29 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 27 31  1  1  0  0  0
 26 32  1  6  0  0  0
 25 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
 28 39  1  1  0  0  0
 29 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000822

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O13/c1-32-11-4-7(19-16(27)14(25)13-9(24)5-8(23)6-12(13)33-19)2-3-10(11)34-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6.15.17-18.20.22-24.26-29H.1H3.(H.30.31)/t15-.17-.18+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=NCHMCZDLVWDQLC-YWQONGFDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
13

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.91425390533718

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
492.090390726

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H20O13

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-methoxy-4-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
0.35439996466666684

>  <ALOGPS_LOGS>
-2.60

>  <JCHEM_MASS>
492.3864

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.410746202233313

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0579858849365125

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914

>  <JCHEM_POLAR_SURFACE_AREA>
212.67

>  <JCHEM_REFRACTIVITY>
113.35629999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.23e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-methoxy-4-(3.5.7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[2-methoxy-4-(3.5.7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
492.39

>  <empirical_formula>
C22H20O13

>  <atomic_composition_%w>
C (53.66%) - H (4.09%) - O (42.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
222.82

>  <H_bonds_acceptors>
13

>  <H_bonds_donors>
7

>  <logP>
0.35

>  <topological_PSA>
212.67

>  <molecular_polarizability>
44.07

>  <molecular_polarizability_avg>
45.89

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2OC)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.35
1.00	0.35
2.00	0.32
3.00	0.08
4.00	-0.63
5.00	-1.60
6.00	-2.62
7.00	-3.69
8.00	-4.69
9.00	-5.65
10.00	-6.93
11.00	-8.57
12.00	-10.03
13.00	-11.60
14.00	-13.44

>  <Balaba_index>
1.30

>  <Harary_index>
151.88

>  <hyper_Wiener_index>
18472

>  <Platt_index>
144

>  <Randic_index>
18.25

>  <Szeged_index>
6526

>  <Wiener_index>
3834

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
583.06

>  <Accessible_Surface_Area>
590.68

>  <ASA_positive>
401.11

>  <ASA_negative>
189.56

>  <ASA_hydrophobic>
300.94

>  <ASA_polar>
289.73

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.08
3.00	-0.47
4.00	-0.90
5.00	-1.02
6.00	-1.27
7.00	-1.80
8.00	-2.16
9.00	-2.84
10.00	-3.64
11.00	-4.01
12.00	-4.44
13.00	-5.30
14.00	-6.05

>  <isoelectric_point>
0.23

>  <H_bonds_acceptors_multiplicity>
26

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	26.00
1.00	26.01
2.00	26.08
3.00	26.47
4.00	26.90
5.00	27.02
6.00	27.26
7.00	27.80
8.00	28.13
9.00	28.76
10.00	29.58
11.00	30.00
12.00	30.40
13.00	31.23
14.00	31.98

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.92
3.00	6.53
4.00	6.10
5.00	5.98
6.00	5.74
7.00	5.20
8.00	4.87
9.00	4.24
10.00	3.42
11.00	3.00
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
113.36

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;2;2;1;0;0;1;1;1;0;0;1;1;1;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
116.92

>  <maximal_proj_radius>
8.86

>  <minimal_proj_area>
60.97

>  <minimal_proj_radius>
5.64

$$$$
5281699
  Mrv0541 05091613152D          

 23 25  0  0  0  0            999 V2000
    5.9369    0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    0.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000823

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6.17-19.21H.1H3

>  <INCHI_KEY>
InChIKey=FPLMIPQZHHQWHN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.66384028155854

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
316.058302738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O7

>  <JCHEM_IUPAC>
3.5.7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
1.95

>  <JCHEM_LOGP>
2.30219352

>  <ALOGPS_LOGS>
-3.32

>  <JCHEM_MASS>
316.2623

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.911630933816565

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.443630618006315

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9553844501558304

>  <JCHEM_POLAR_SURFACE_AREA>
116.45

>  <JCHEM_REFRACTIVITY>
81.34450000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.51e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tamarixetin

>  <IUPAC_name>
3.5.7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
316.26

>  <empirical_formula>
C16H12O7

>  <atomic_composition_%w>
C (60.76%) - H (3.82%) - O (35.41%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.14

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
2.30

>  <topological_PSA>
116.45

>  <molecular_polarizability>
30.31

>  <molecular_polarizability_avg>
30.66

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

>  <logD>
0.00	2.30
1.00	2.30
2.00	2.30
3.00	2.30
4.00	2.30
5.00	2.29
6.00	2.17
7.00	1.64
8.00	0.75
9.00	-0.26
10.00	-1.80
11.00	-4.00
12.00	-5.81
13.00	-6.89
14.00	-7.45

>  <Balaba_index>
1.64

>  <Harary_index>
84.10

>  <hyper_Wiener_index>
3888

>  <Platt_index>
74

>  <Randic_index>
10.92

>  <Szeged_index>
2092

>  <Wiener_index>
1136

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
385.00

>  <Accessible_Surface_Area>
488.78

>  <ASA_positive>
342.72

>  <ASA_negative>
146.06

>  <ASA_hydrophobic>
288.02

>  <ASA_polar>
200.77

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.81
8.00	-1.19
9.00	-2.00
10.00	-3.19
11.00	-3.87
12.00	-3.99
13.00	-4.00
14.00	-4.00

>  <isoelectric_point>
1.89

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.03
6.00	14.27
7.00	14.80
8.00	15.15
9.00	15.90
10.00	17.01
11.00	17.79
12.00	17.98
13.00	18.00
14.00	18.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.73
7.00	3.20
8.00	2.85
9.00	2.10
10.00	0.99
11.00	0.21
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
81.34

>  <resonant_structures>
200

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
88.18

>  <maximal_proj_radius>
7.88

>  <minimal_proj_area>
40.08

>  <minimal_proj_radius>
4.34

$$$$
PE000824
  Mrv0541 05091613172D          

 69 74  0  0  0  0            999 V2000
   -7.1203    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8347    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9769    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    2.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6913    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5492    2.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9039   -2.7846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5844   -3.5452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7659   -3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2669   -2.9918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5864   -2.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4049   -2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484   -3.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -4.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833   -4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7223   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.8597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0249   -0.8597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6124   -0.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0249    0.5692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8499    0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2624   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874   -1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -5.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7978   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0833   -6.6772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3688   -6.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3688   -5.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0833   -5.0272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6543   -5.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543   -6.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833   -7.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122   -6.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122   -7.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -2.0481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -4.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -3.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233   -2.3712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -1.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    0.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866    1.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553   -7.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -7.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6273   -5.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3112   -4.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5530   -4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  2 21  1  0  0  0  0
  4 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 38  1  0  0  0  0
 12 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 43  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 22 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  1  0  0  0
 35 39  1  6  0  0  0
 34 40  1  1  0  0  0
 33 41  1  6  0  0  0
 32 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 30  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 22 55  1  1  0  0  0
 23 56  1  6  0  0  0
 24 57  1  1  0  0  0
 25 58  1  1  0  0  0
 26 59  1  6  0  0  0
 32 60  1  6  0  0  0
 33 61  1  1  0  0  0
 34 62  1  6  0  0  0
 35 63  1  1  0  0  0
 36 64  1  6  0  0  0
 45 65  1  6  0  0  0
 46 66  1  1  0  0  0
 47 67  1  6  0  0  0
 48 68  1  1  0  0  0
 49 69  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000824

>  <SMILES>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-28(53-32-25(45)22(42)19(39)16(7-34)51-32)24(44)27(47)31(49-9)48-8-17-20(40)23(43)26(46)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-29(30)10-2-3-12(36)13(37)4-10/h2-6.9.16-17.19-20.22-28.31-40.42-47H.7-8H2.1H3/t9-.16+.17+.19+.20+.22-.23-.24-.25+.26+.27+.28-.31+.32-.33-/m0/s1

>  <INCHI_KEY>
InChIKey=MQXXKEBHYDWCDM-UIGCYNSSSA-N

>  <JCHEM_ACCEPTOR_COUNT>
21

>  <JCHEM_AVERAGE_POLARIZABILITY>
72.12958697332358

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
772.206208342

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C33H40O21

>  <JCHEM_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
-0.56

>  <JCHEM_LOGP>
-2.6395966206666657

>  <ALOGPS_LOGS>
-1.91

>  <JCHEM_MASS>
772.6581

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.451040248886175

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.433960810750643

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.683361374273738

>  <JCHEM_POLAR_SURFACE_AREA>
344.67

>  <JCHEM_REFRACTIVITY>
172.5584

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
9.46e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-{[(2S.3R.4S.5S.6R)-6-({[(2R.3R.4S.5R.6S)-3.4-dihydroxy-6-methyl-5-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3.4.5-trihydroxyoxan-2-yl]oxy}-2-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
772.66

>  <empirical_formula>
C33H40O21

>  <atomic_composition_%w>
C (51.3%) - H (5.22%) - O (43.48%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
399.77

>  <H_bonds_acceptors>
21

>  <H_bonds_donors>
13

>  <logP>
-2.64

>  <topological_PSA>
344.67

>  <molecular_polarizability>
69.09

>  <molecular_polarizability_avg>
72.47

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-2.64
1.00	-2.64
2.00	-2.64
3.00	-2.64
4.00	-2.64
5.00	-2.64
6.00	-2.64
7.00	-2.64
8.00	-2.64
9.00	-2.64
10.00	-2.64
11.00	-2.64
12.00	-2.64
13.00	-2.64
14.00	-2.64

>  <Balaba_index>
1.06

>  <Harary_index>
279.63

>  <hyper_Wiener_index>
83758

>  <Platt_index>
268

>  <Randic_index>
30.66

>  <Szeged_index>
20423

>  <Wiener_index>
12807

>  <Wiener_polarity>
106

>  <vdwaals_surface_area>
953.91

>  <Accessible_Surface_Area>
804.46

>  <ASA_positive>
578.59

>  <ASA_negative>
225.87

>  <ASA_hydrophobic>
419.52

>  <ASA_polar>
384.94

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.04
6.00	-0.27
7.00	-0.82
8.00	-1.24
9.00	-2.07
10.00	-2.85
11.00	-3.46
12.00	-5.34
13.00	-7.91
14.00	-10.09

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
42

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	42.00
1.00	42.00
2.00	42.00
3.00	42.00
4.00	42.00
5.00	42.04
6.00	42.27
7.00	42.82
8.00	43.26
9.00	44.17
10.00	44.87
11.00	45.19
12.00	46.40
13.00	48.47
14.00	49.49

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	12.96
6.00	12.73
7.00	12.18
8.00	11.74
9.00	10.83
10.00	10.13
11.00	9.81
12.00	8.60
13.00	6.53
14.00	5.51

>  <refractivity>
172.56

>  <resonant_structures>
200

>  <number_of_bonds>
99

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
42

>  <aromatic_bonds>
17

>  <chain_bonds>
24

>  <number_of_ring_bonds>
35

>  <number_of_atoms>
94

>  <aliphatic_atoms>
38

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
3

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
3

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
20

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
34

>  <number_of_rings>
6

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
6

>  <ring_systems>
5

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
15

>  <stereogenic_tetrahedral_atoms>
15

>  <maximal_proj_area>
168.17

>  <maximal_proj_radius>
10.34

>  <minimal_proj_area>
101.09

>  <minimal_proj_radius>
7.82

$$$$
PE000825
  Mrv0541 05091613182D          

 23 25  0  0  0  0            999 V2000
   -1.7847    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000825

>  <SMILES>
COC1=CC(O)=C(C=C1OC)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8.18-19H.1-2H3

>  <INCHI_KEY>
InChIKey=UYOJEKMKWXYOEQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.64916618468452

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
314.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O6

>  <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxy-4.5-dimethoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.23

>  <JCHEM_LOGP>
2.41509518

>  <ALOGPS_LOGS>
-3.84

>  <JCHEM_MASS>
314.2895

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.046902548963875

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.47159557151593

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.523287955699002

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
82.6284

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.56e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(2-hydroxy-4.5-dimethoxyphenyl)chromen-4-one

>  <IUPAC_name>
7-hydroxy-3-(2-hydroxy-4.5-dimethoxyphenyl)-4H-chromen-4-one

>  <mass>
314.29

>  <empirical_formula>
C17H14O6

>  <atomic_composition_%w>
C (64.97%) - H (4.49%) - O (30.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.64

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.42

>  <topological_PSA>
85.22

>  <molecular_polarizability>
31.55

>  <molecular_polarizability_avg>
31.65

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(OC)C=C(C(O)=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.42
1.00	2.42
2.00	2.42
3.00	2.41
4.00	2.41
5.00	2.40
6.00	2.29
7.00	1.78
8.00	0.93
9.00	0.13
10.00	-0.70
11.00	-1.50
12.00	-1.86
13.00	-1.92
14.00	-1.93

>  <Balaba_index>
1.62

>  <Harary_index>
83.46

>  <hyper_Wiener_index>
4004

>  <Platt_index>
72

>  <Randic_index>
11.05

>  <Szeged_index>
2080

>  <Wiener_index>
1152

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
410.04

>  <Accessible_Surface_Area>
526.11

>  <ASA_positive>
398.42

>  <ASA_negative>
127.69

>  <ASA_hydrophobic>
389.32

>  <ASA_polar>
136.79

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.78
8.00	-1.05
9.00	-1.47
10.00	-1.90
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.98

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.03
6.00	12.25
7.00	12.78
8.00	13.05
9.00	13.47
10.00	13.90
11.00	13.99
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.75
7.00	1.22
8.00	0.95
9.00	0.53
10.00	0.10
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
82.63

>  <resonant_structures>
200

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
37

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;2;2;1;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
83.47

>  <maximal_proj_radius>
8.12

>  <minimal_proj_area>
43.82

>  <minimal_proj_radius>
4.25

$$$$
PE000826
  Mrv0541 05091613192D          

 19 20  0  0  0  0            999 V2000
    1.4289   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000826

>  <SMILES>
OC1=CC=C(C=C1)C(=C)C(=O)C1=C(O)C=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-8.16-18H.1H2

>  <INCHI_KEY>
InChIKey=MPNKZWIUITZJCR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.812361794423367

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
256.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O4

>  <JCHEM_IUPAC>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one

>  <ALOGPS_LOGP>
2.98

>  <JCHEM_LOGP>
3.694578172

>  <ALOGPS_LOGS>
-2.91

>  <JCHEM_MASS>
256.2534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.810108014477263

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.716540156433847

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.922553552955372

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
71.50330000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.18e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one

>  <IUPAC_name>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)prop-2-en-1-one

>  <mass>
256.25

>  <empirical_formula>
C15H12O4

>  <atomic_composition_%w>
C (70.31%) - H (4.72%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.20

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.69

>  <topological_PSA>
77.76

>  <molecular_polarizability>
27.14

>  <molecular_polarizability_avg>
25.81

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC=C(C=C1)C(=C)C(=O)C1=C(O)C=C(O)C=C1

>  <logD>
0.00	3.69
1.00	3.69
2.00	3.69
3.00	3.69
4.00	3.69
5.00	3.69
6.00	3.69
7.00	3.62
8.00	3.19
9.00	1.96
10.00	-0.08
11.00	-1.87
12.00	-2.65
13.00	-2.78
14.00	-2.80

>  <Balaba_index>
1.70

>  <Harary_index>
60.75

>  <hyper_Wiener_index>
2358

>  <Platt_index>
56

>  <Randic_index>
8.99

>  <Szeged_index>
1092

>  <Wiener_index>
722

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
334.89

>  <Accessible_Surface_Area>
406.20

>  <ASA_positive>
282.51

>  <ASA_negative>
123.69

>  <ASA_hydrophobic>
270.25

>  <ASA_polar>
135.94

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.19
8.00	-0.88
9.00	-2.02
10.00	-2.82
11.00	-2.98
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.02
7.00	8.17
8.00	8.79
9.00	9.85
10.00	10.77
11.00	10.97
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.83
8.00	2.21
9.00	1.15
10.00	0.23
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
71.50

>  <resonant_structures>
10

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
31

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
76.56

>  <maximal_proj_radius>
7.05

>  <minimal_proj_area>
38.66

>  <minimal_proj_radius>
4.31

$$$$
5280551
  Mrv0541 05091613202D          

 21 23  0  0  0  0            999 V2000
    5.2223    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000827

>  <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=XKHHKXCBFHUOHM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.639673109358817

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.35

>  <JCHEM_LOGP>
2.5727664456666663

>  <ALOGPS_LOGS>
-3.72

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.591281529498216

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.469800939597965

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.721321174350647

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.16520000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.44e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2&#x27;-hydroxyformononetin

>  <IUPAC_name>
7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
91.06

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.57

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.64

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.57
1.00	2.57
2.00	2.57
3.00	2.57
4.00	2.57
5.00	2.56
6.00	2.45
7.00	1.93
8.00	1.03
9.00	0.02
10.00	-0.92
11.00	-1.55
12.00	-1.71
13.00	-1.73
14.00	-1.74

>  <Balaba_index>
1.43

>  <Harary_index>
72.76

>  <hyper_Wiener_index>
3092

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1692

>  <Wiener_index>
914

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
362.53

>  <Accessible_Surface_Area>
467.47

>  <ASA_positive>
322.66

>  <ASA_negative>
144.80

>  <ASA_hydrophobic>
340.50

>  <ASA_polar>
126.96

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.26
7.00	-0.80
8.00	-1.18
9.00	-1.72
10.00	-1.96
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.82

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.25
7.00	10.80
8.00	11.18
9.00	11.72
10.00	11.96
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.75
7.00	1.20
8.00	0.82
9.00	0.28
10.00	0.04
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.17

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.37

>  <maximal_proj_radius>
8.12

>  <minimal_proj_area>
34.14

>  <minimal_proj_radius>
3.84

$$$$
PE000828
  Mrv0541 05091613212D          

 19 21  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000828

>  <SMILES>
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4.6-7.11.16-18H.5.8H2

>  <INCHI_KEY>
InChIKey=BXUZHRKORIBRMQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.155287723012094

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
258.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O4

>  <JCHEM_IUPAC>
4-(7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl)benzene-1.2-diol

>  <ALOGPS_LOGP>
2.24

>  <JCHEM_LOGP>
2.888112555666666

>  <ALOGPS_LOGS>
-3.51

>  <JCHEM_MASS>
258.2693

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.938163385318196

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.256566306078268

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.855541079431979

>  <JCHEM_POLAR_SURFACE_AREA>
69.92

>  <JCHEM_REFRACTIVITY>
70.9411

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.97e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-(7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl)benzene-1.2-diol

>  <IUPAC_name>
4-(7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl)benzene-1.2-diol

>  <mass>
258.27

>  <empirical_formula>
C15H14O4

>  <atomic_composition_%w>
C (69.76%) - H (5.46%) - O (24.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
56.10

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.89

>  <topological_PSA>
69.92

>  <molecular_polarizability>
27.06

>  <molecular_polarizability_avg>
27.16

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.89
1.00	2.89
2.00	2.89
3.00	2.89
4.00	2.89
5.00	2.89
6.00	2.89
7.00	2.89
8.00	2.86
9.00	2.68
10.00	1.79
11.00	0.18
12.00	-1.14
13.00	-1.86
14.00	-2.68

>  <Balaba_index>
1.49

>  <Harary_index>
62.13

>  <hyper_Wiener_index>
2357

>  <Platt_index>
60

>  <Randic_index>
9.13

>  <Szeged_index>
1368

>  <Wiener_index>
716

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
353.78

>  <Accessible_Surface_Area>
420.00

>  <ASA_positive>
271.78

>  <ASA_negative>
148.22

>  <ASA_hydrophobic>
286.18

>  <ASA_polar>
133.82

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.46
10.00	-1.39
11.00	-1.93
12.00	-2.18
13.00	-2.71
14.00	-2.96

>  <isoelectric_point>
2.15

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.05
9.00	8.42
10.00	9.42
11.00	9.93
12.00	10.12
13.00	10.59
14.00	10.93

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.58
10.00	1.58
11.00	1.07
12.00	0.88
13.00	0.41
14.00	0.07

>  <refractivity>
70.94

>  <resonant_structures>
1

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
72.42

>  <maximal_proj_radius>
7.59

>  <minimal_proj_area>
33.06

>  <minimal_proj_radius>
3.88

$$$$
PE000829
  Mrv0541 05091613222D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000829

>  <SMILES>
OC1=CC=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-6.11.16-18H.7H2

>  <INCHI_KEY>
InChIKey=NIUUFTCRUDJDHY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.620081330228913

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.42

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.10

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.272930214374874

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.769406510351612

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.9060043943283045

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.6765

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.15e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.55

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.62

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.01
8.00	1.64
9.00	0.69
10.00	-0.61
11.00	-1.67
12.00	-2.23
13.00	-2.72
14.00	-3.53

>  <Balaba_index>
1.49

>  <Harary_index>
67.96

>  <hyper_Wiener_index>
2574

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
351.03

>  <Accessible_Surface_Area>
412.23

>  <ASA_positive>
283.76

>  <ASA_negative>
128.47

>  <ASA_hydrophobic>
258.16

>  <ASA_polar>
154.07

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.68
9.00	-1.30
10.00	-1.84
11.00	-2.02
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <isoelectric_point>
1.43

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.15
8.00	10.67
9.00	11.30
10.00	11.84
11.00	12.00
12.00	12.16
13.00	12.66
14.00	12.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.85
8.00	2.33
9.00	1.70
10.00	1.16
11.00	1.00
12.00	0.84
13.00	0.34
14.00	0.05

>  <refractivity>
71.68

>  <resonant_structures>
4

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
67.28

>  <maximal_proj_radius>
6.50

>  <minimal_proj_area>
42.94

>  <minimal_proj_radius>
4.93

$$$$
145970
  Mrv0541 05091613232D          

 18 20  0  0  1  0            999 V2000
    4.5079    1.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000830

>  <SMILES>
OC1=CC2=C(CC(CO2)C2=CC(O)=CC=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-3-1-2-10(7-13)12-6-11-4-5-14(17)8-15(11)18-9-12/h1-5.7-8.12.16-17H.6.9H2

>  <INCHI_KEY>
InChIKey=BMWNMQFETMHGID-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.738713814050474

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
242.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O3

>  <JCHEM_IUPAC>
3-(3-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.88

>  <JCHEM_LOGP>
3.1916778773333334

>  <ALOGPS_LOGS>
-3.68

>  <JCHEM_MASS>
242.2699

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.220823064880943

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.587132474879732

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.855541194366068

>  <JCHEM_POLAR_SURFACE_AREA>
49.69

>  <JCHEM_REFRACTIVITY>
68.96020000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
5.09e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
3-(3-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
242.27

>  <empirical_formula>
C15H14O3

>  <atomic_composition_%w>
C (74.36%) - H (5.82%) - O (19.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.87

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.19

>  <topological_PSA>
49.69

>  <molecular_polarizability>
26.44

>  <molecular_polarizability_avg>
25.74

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC2=C(CC(CO2)C2=CC(O)=CC=C2)C=C1

>  <logD>
0.00	3.19
1.00	3.19
2.00	3.19
3.00	3.19
4.00	3.19
5.00	3.19
6.00	3.19
7.00	3.19
8.00	3.18
9.00	3.09
10.00	2.49
11.00	0.99
12.00	-0.53
13.00	-1.17
14.00	-1.27

>  <Balaba_index>
1.57

>  <Harary_index>
57.40

>  <hyper_Wiener_index>
1926

>  <Platt_index>
56

>  <Randic_index>
8.72

>  <Szeged_index>
1185

>  <Wiener_index>
612

>  <Wiener_polarity>
27

>  <vdwaals_surface_area>
344.10

>  <Accessible_Surface_Area>
411.32

>  <ASA_positive>
263.39

>  <ASA_negative>
147.93

>  <ASA_hydrophobic>
315.62

>  <ASA_polar>
95.70

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.29
10.00	-1.21
11.00	-1.87
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.30

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.23
10.00	7.11
11.00	7.85
12.00	7.98
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.77
10.00	0.89
11.00	0.15
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
68.96

>  <resonant_structures>
1

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
70.98

>  <maximal_proj_radius>
6.54

>  <minimal_proj_area>
40.77

>  <minimal_proj_radius>
3.98

$$$$
PE000831
  Mrv0541 05091613232D          

 20 22  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000831

>  <SMILES>
OC1=CC=C2C(OC=C(C2=O)C2=CC=C(O)C(O)=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7.16-18H

>  <INCHI_KEY>
InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.659207815310005

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
2.4268723896666664

>  <ALOGPS_LOGS>
-3.41

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.676157020101586

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.475111151292714

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.3362024421446845

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.68289999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3&#x27;-hydroxydaidzein

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
88.32

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.66

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.41
6.00	2.30
7.00	1.79
8.00	0.90
9.00	-0.06
10.00	-1.00
11.00	-1.70
12.00	-2.10
13.00	-2.79
14.00	-3.59

>  <Balaba_index>
1.49

>  <Harary_index>
67.96

>  <hyper_Wiener_index>
2574

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
325.93

>  <Accessible_Surface_Area>
414.49

>  <ASA_positive>
271.44

>  <ASA_negative>
143.05

>  <ASA_hydrophobic>
255.68

>  <ASA_polar>
158.82

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.79
8.00	-1.15
9.00	-1.68
10.00	-1.97
11.00	-2.11
12.00	-2.56
13.00	-2.93
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.25
7.00	10.79
8.00	11.15
9.00	11.68
10.00	11.96
11.00	12.06
12.00	12.42
13.00	12.88
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.75
7.00	2.21
8.00	1.85
9.00	1.32
10.00	1.04
11.00	0.94
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.12

>  <maximal_proj_radius>
7.42

>  <minimal_proj_area>
34.17

>  <minimal_proj_radius>
3.91

$$$$
PE000832
  Mrv0541 05091613242D          

 20 21  0  0  0  0            999 V2000
    1.5718   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297   -3.0264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -3.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -2.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005   -0.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -1.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000832

>  <SMILES>
CC(C(=O)C1=C(O)C(O)=C(O)C=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)13(18)11-6-7-12(17)15(20)14(11)19/h2-8.16-17.19-20H.1H3

>  <INCHI_KEY>
InChIKey=XTSWJTBIEXVATN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.027076600406154

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
274.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O5

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2.3.4-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
2.63

>  <JCHEM_LOGP>
3.3439581459999994

>  <ALOGPS_LOGS>
-3.19

>  <JCHEM_MASS>
274.2687

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.491923553684918

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.951343443643667

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.23946209700262

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
73.68080000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.77e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2.3.4-trihydroxyphenyl)propan-1-one

>  <IUPAC_name>
2-(4-hydroxyphenyl)-1-(2.3.4-trihydroxyphenyl)propan-1-one

>  <mass>
274.27

>  <empirical_formula>
C15H14O5

>  <atomic_composition_%w>
C (65.69%) - H (5.15%) - O (29.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
118.09

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.34

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
27.03

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C(=O)C1=C(O)C(O)=C(O)C=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.34
1.00	3.34
2.00	3.34
3.00	3.34
4.00	3.34
5.00	3.34
6.00	3.34
7.00	3.30
8.00	3.01
9.00	2.18
10.00	0.90
11.00	-0.50
12.00	-1.91
13.00	-2.99
14.00	-3.91

>  <Balaba_index>
1.94

>  <Harary_index>
66.06

>  <hyper_Wiener_index>
2709

>  <Platt_index>
60

>  <Randic_index>
9.41

>  <Szeged_index>
1233

>  <Wiener_index>
818

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
372.22

>  <Accessible_Surface_Area>
434.25

>  <ASA_positive>
277.72

>  <ASA_negative>
156.53

>  <ASA_hydrophobic>
265.35

>  <ASA_polar>
168.90

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.56
9.00	-1.18
10.00	-1.88
11.00	-2.55
12.00	-3.00
13.00	-3.44
14.00	-3.89

>  <isoelectric_point>
1.86

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.10
8.00	10.55
9.00	11.17
10.00	11.86
11.00	12.51
12.00	12.98
13.00	13.39
14.00	13.87

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.90
8.00	3.45
9.00	2.83
10.00	2.14
11.00	1.49
12.00	1.02
13.00	0.61
14.00	0.13

>  <refractivity>
73.68

>  <resonant_structures>
6

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
34

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
75.40

>  <maximal_proj_radius>
5.92

>  <minimal_proj_area>
48.34

>  <minimal_proj_radius>
5.16

$$$$
125100
  Mrv0541 05091613252D          

 20 22  0  0  1  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000833

>  <SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=C(O)C=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-6.11.16-18H.7H2

>  <INCHI_KEY>
InChIKey=ZAIJTQZQMCNJHG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.758647538508747

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
6.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.47

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.50235864661262

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.868258143975199

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.891092976520586

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.67650000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.03e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6.7-dihydroxy-3-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
6.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.70

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.76

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1COC2=C(C=C(O)C(O)=C2)C1=O

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.02
8.00	1.70
9.00	0.85
10.00	-0.36
11.00	-1.46
12.00	-2.27
13.00	-3.04
14.00	-3.88

>  <Balaba_index>
1.49

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2568

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1501

>  <Wiener_index>
792

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
350.79

>  <Accessible_Surface_Area>
417.13

>  <ASA_positive>
274.05

>  <ASA_negative>
143.08

>  <ASA_hydrophobic>
261.21

>  <ASA_polar>
155.92

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.61
9.00	-1.18
10.00	-1.76
11.00	-2.02
12.00	-2.35
13.00	-2.85
14.00	-2.98

>  <isoelectric_point>
1.49

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.12
8.00	10.60
9.00	11.17
10.00	11.76
11.00	12.02
12.00	12.35
13.00	12.84
14.00	12.98

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.88
8.00	2.40
9.00	1.83
10.00	1.24
11.00	0.98
12.00	0.65
13.00	0.16
14.00	0.02

>  <refractivity>
71.68

>  <resonant_structures>
6

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
73.59

>  <maximal_proj_radius>
6.75

>  <minimal_proj_area>
44.57

>  <minimal_proj_radius>
4.54

$$$$
PE000834
  Mrv0541 05091613262D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    2.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000834

>  <SMILES>
OC1=CC=C(C=C1)C1COC2=C(O)C(O)=CC=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-6.11.16-17.19H.7H2

>  <INCHI_KEY>
InChIKey=IPNJSNNLHGSALU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.65372315670149

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.49

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.06

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.505797567820048

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.983205458099653

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.972033092145253

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.6765

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
7.8-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.93

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.65

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1COC2=C(O)C(O)=CC=C2C1=O

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.03
8.00	1.76
9.00	0.95
10.00	-0.30
11.00	-1.45
12.00	-2.23
13.00	-2.92
14.00	-3.76

>  <Balaba_index>
1.50

>  <Harary_index>
68.21

>  <hyper_Wiener_index>
2548

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
350.47

>  <Accessible_Surface_Area>
409.86

>  <ASA_positive>
262.76

>  <ASA_negative>
147.11

>  <ASA_hydrophobic>
259.33

>  <ASA_polar>
150.53

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.54
9.00	-1.16
10.00	-1.76
11.00	-2.01
12.00	-2.29
13.00	-2.80
14.00	-2.98

>  <isoelectric_point>
1.50

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.09
8.00	10.53
9.00	11.15
10.00	11.76
11.00	12.01
12.00	12.27
13.00	12.79
14.00	12.97

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.91
8.00	2.47
9.00	1.85
10.00	1.24
11.00	0.99
12.00	0.73
13.00	0.21
14.00	0.03

>  <refractivity>
71.68

>  <resonant_structures>
6

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
67.61

>  <maximal_proj_radius>
6.38

>  <minimal_proj_area>
44.13

>  <minimal_proj_radius>
4.73

$$$$
PE000835
  Mrv0541 05091613272D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000835

>  <SMILES>
COC1=C(O)C=CC(=C1)C1COC2=CC(O)=CC=C2C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-16-7-10(3-5-14(16)18)12-6-11-2-4-13(17)8-15(11)20-9-12/h2-5.7-8.12.17-18H.6.9H2.1H3

>  <INCHI_KEY>
InChIKey=BMADVHDZKAZTNF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.18267267143424

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
272.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O4

>  <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.97

>  <JCHEM_LOGP>
3.0340066116666664

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
272.2958

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.298070019479178

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.626404427026676

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.572248850864139

>  <JCHEM_POLAR_SURFACE_AREA>
58.92

>  <JCHEM_REFRACTIVITY>
75.42340000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.66e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
272.30

>  <empirical_formula>
C16H16O4

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.29

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.03

>  <topological_PSA>
58.92

>  <molecular_polarizability>
28.97

>  <molecular_polarizability_avg>
29.19

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C1COC2=CC(O)=CC=C2C1

>  <logD>
0.00	3.03
1.00	3.03
2.00	3.03
3.00	3.03
4.00	3.03
5.00	3.03
6.00	3.03
7.00	3.03
8.00	3.02
9.00	2.94
10.00	2.38
11.00	0.94
12.00	-0.59
13.00	-1.27
14.00	-1.38

>  <Balaba_index>
1.42

>  <Harary_index>
66.73

>  <hyper_Wiener_index>
2814

>  <Platt_index>
62

>  <Randic_index>
9.67

>  <Szeged_index>
1548

>  <Wiener_index>
828

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
391.33

>  <Accessible_Surface_Area>
471.92

>  <ASA_positive>
333.02

>  <ASA_negative>
138.91

>  <ASA_hydrophobic>
367.30

>  <ASA_polar>
104.63

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-1.12
11.00	-1.84
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.51

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.02
9.00	8.21
10.00	9.04
11.00	9.82
12.00	9.98
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.79
10.00	0.96
11.00	0.18
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
75.42

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
74.29

>  <maximal_proj_radius>
7.55

>  <minimal_proj_area>
38.65

>  <minimal_proj_radius>
4.37

$$$$
PE000836
  Mrv0541 05091613282D          

 20 22  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -0.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000836

>  <SMILES>
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5.7-8.12.17-18H.6.9H2.1H3

>  <INCHI_KEY>
InChIKey=UIGOOLXQMJUBBW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.296117185913506

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
272.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O4

>  <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.97

>  <JCHEM_LOGP>
3.0340066116666664

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
272.2958

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.480815035071176

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.877309637280817

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.558233044995405

>  <JCHEM_POLAR_SURFACE_AREA>
58.92

>  <JCHEM_REFRACTIVITY>
75.42340000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.65e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
272.30

>  <empirical_formula>
C16H16O4

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.05

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.03

>  <topological_PSA>
58.92

>  <molecular_polarizability>
28.97

>  <molecular_polarizability_avg>
29.30

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.03
1.00	3.03
2.00	3.03
3.00	3.03
4.00	3.03
5.00	3.03
6.00	3.03
7.00	3.03
8.00	3.03
9.00	2.98
10.00	2.60
11.00	1.30
12.00	-0.33
13.00	-1.20
14.00	-1.37

>  <Balaba_index>
1.43

>  <Harary_index>
66.73

>  <hyper_Wiener_index>
2814

>  <Platt_index>
62

>  <Randic_index>
9.67

>  <Szeged_index>
1556

>  <Wiener_index>
828

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
391.50

>  <Accessible_Surface_Area>
472.41

>  <ASA_positive>
338.28

>  <ASA_negative>
134.13

>  <ASA_hydrophobic>
366.83

>  <ASA_polar>
105.58

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.96
11.00	-1.79
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.72

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.01
9.00	8.12
10.00	8.80
11.00	9.74
12.00	9.97
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.88
10.00	1.20
11.00	0.26
12.00	0.03
13.00	0.00
14.00	0.00

>  <refractivity>
75.42

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
78.63

>  <maximal_proj_radius>
7.72

>  <minimal_proj_area>
37.23

>  <minimal_proj_radius>
4.41

$$$$
PE000838
  Mrv0541 05091613292D          

 20 22  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 17 19  1  0  0  0  0
  7 20  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000838

>  <SMILES>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(OC)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7.9.13.17H.8.10H2.1H3/t13-/m1/s1

>  <INCHI_KEY>
InChIKey=FPRFNXQLWQOWED-CYBMUJFWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.383952842887076

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
256.109944378

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O3

>  <JCHEM_IUPAC>
(3S)-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
3.52

>  <JCHEM_LOGP>
3.337571933333333

>  <ALOGPS_LOGS>
-4.15

>  <JCHEM_MASS>
256.2964

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.78650158070161

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.536621229699285

>  <JCHEM_POLAR_SURFACE_AREA>
38.69

>  <JCHEM_REFRACTIVITY>
73.4425

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.79e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
(3S)-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
256.30

>  <empirical_formula>
C16H16O3

>  <atomic_composition_%w>
C (74.98%) - H (6.29%) - O (18.73%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
75.13

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
3.34

>  <topological_PSA>
38.69

>  <molecular_polarizability>
28.36

>  <molecular_polarizability_avg>
28.38

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(OC)C=C1

>  <logD>
0.00	3.34
1.00	3.34
2.00	3.34
3.00	3.34
4.00	3.34
5.00	3.34
6.00	3.34
7.00	3.34
8.00	3.33
9.00	3.27
10.00	2.92
11.00	2.14
12.00	1.41
13.00	1.15
14.00	1.11

>  <Balaba_index>
1.44

>  <Harary_index>
61.32

>  <hyper_Wiener_index>
2556

>  <Platt_index>
64

>  <Randic_index>
9.60

>  <Szeged_index>
1404

>  <Wiener_index>
742

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
381.42

>  <Accessible_Surface_Area>
473.83

>  <ASA_positive>
332.54

>  <ASA_negative>
141.29

>  <ASA_hydrophobic>
399.25

>  <ASA_polar>
74.57

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.14
10.00	-0.62
11.00	-0.94
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.67

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.02
9.00	6.14
10.00	6.62
11.00	6.94
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.86
10.00	0.38
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
73.44

>  <resonant_structures>
1

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
78.44

>  <maximal_proj_radius>
8.19

>  <minimal_proj_area>
33.72

>  <minimal_proj_radius>
3.84

$$$$
PE000839
  Mrv0541 05091613302D          

 22 24  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000839

>  <SMILES>
OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-11-4-10(18)14(20)15(21)12(11)13(7)19/h1-5.16-18.20-21H

>  <INCHI_KEY>
InChIKey=BIDDAFIPYBBDES-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.41358732768821

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
302.042652674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O7

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-5.6.7-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.34

>  <JCHEM_LOGP>
2.469741746333333

>  <ALOGPS_LOGS>
-3.17

>  <JCHEM_MASS>
302.2357

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.606209648879927

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.774259718733982

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.331025311123871

>  <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

>  <JCHEM_REFRACTIVITY>
75.64470000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-5.6.7-trihydroxychromen-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-5.6.7-trihydroxy-4H-chromen-4-one

>  <mass>
302.24

>  <empirical_formula>
C15H10O7

>  <atomic_composition_%w>
C (59.61%) - H (3.33%) - O (37.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
116.09

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.47

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.41

>  <molecular_polarizability_avg>
28.41

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1O)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

>  <logD>
0.00	2.47
1.00	2.47
2.00	2.47
3.00	2.47
4.00	2.47
5.00	2.46
6.00	2.40
7.00	2.04
8.00	1.18
9.00	-0.01
10.00	-1.55
11.00	-3.06
12.00	-3.97
13.00	-4.92
14.00	-6.33

>  <Balaba_index>
1.71

>  <Harary_index>
79.21

>  <hyper_Wiener_index>
3305

>  <Platt_index>
72

>  <Randic_index>
10.40

>  <Szeged_index>
1854

>  <Wiener_index>
998

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
346.55

>  <Accessible_Surface_Area>
422.07

>  <ASA_positive>
261.22

>  <ASA_negative>
160.86

>  <ASA_hydrophobic>
199.45

>  <ASA_polar>
222.62

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.15
7.00	-0.65
8.00	-1.17
9.00	-1.94
10.00	-2.73
11.00	-3.09
12.00	-3.62
13.00	-4.30
14.00	-4.85

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.02
6.00	14.14
7.00	14.65
8.00	15.16
9.00	15.95
10.00	16.75
11.00	17.04
12.00	17.47
13.00	18.23
14.00	18.83

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.98
6.00	4.86
7.00	4.35
8.00	3.84
9.00	3.05
10.00	2.25
11.00	1.96
12.00	1.53
13.00	0.77
14.00	0.17

>  <refractivity>
75.64

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.03

>  <maximal_proj_radius>
7.51

>  <minimal_proj_area>
34.85

>  <minimal_proj_radius>
4.25

$$$$
PE000840
  Mrv0541 05091613312D          

 21 23  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000840

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-11-5-10(17)14(19)15(20)12(11)13(9)18/h1-6.16-17.19-20H

>  <INCHI_KEY>
InChIKey=HDXSEWOOSVMREY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.503183051825673

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
5.6.7-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.71

>  <JCHEM_LOGP>
2.773307068

>  <ALOGPS_LOGS>
-3.24

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.833865246191737

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.777318094918948

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.330926486167626

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.66380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.64e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6-hydroxygenistein

>  <IUPAC_name>
5.6.7-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
108.86

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.77

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.50

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=CC(O)=C(O)C(O)=C2C1=O

>  <logD>
0.00	2.77
1.00	2.77
2.00	2.77
3.00	2.77
4.00	2.77
5.00	2.77
6.00	2.71
7.00	2.35
8.00	1.52
9.00	0.46
10.00	-1.00
11.00	-2.60
12.00	-3.43
13.00	-3.75
14.00	-4.37

>  <Balaba_index>
1.48

>  <Harary_index>
73.83

>  <hyper_Wiener_index>
2858

>  <Platt_index>
68

>  <Randic_index>
9.99

>  <Szeged_index>
1656

>  <Wiener_index>
882

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
335.65

>  <Accessible_Surface_Area>
416.92

>  <ASA_positive>
246.96

>  <ASA_negative>
169.96

>  <ASA_hydrophobic>
229.04

>  <ASA_polar>
187.88

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.64
8.00	-1.10
9.00	-1.81
10.00	-2.69
11.00	-2.97
12.00	-3.05
13.00	-3.37
14.00	-3.85

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.14
7.00	12.64
8.00	13.08
9.00	13.79
10.00	14.70
11.00	14.97
12.00	15.05
13.00	15.35
14.00	15.84

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.86
7.00	3.36
8.00	2.92
9.00	2.21
10.00	1.30
11.00	1.03
12.00	0.95
13.00	0.65
14.00	0.16

>  <refractivity>
73.66

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.66

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
33.56

>  <minimal_proj_radius>
4.03

$$$$
PE000841
  Mrv0541 05091613322D          

 22 24  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000841

>  <SMILES>
OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)7-5-22-15-12(13(7)20)10(18)4-11(19)14(15)21/h1-5.16-19.21H

>  <INCHI_KEY>
InChIKey=USQGZNXXBDCNQF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.413056262552665

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
302.042652674

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O7

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7.8-trihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.31

>  <JCHEM_LOGP>
2.469741746333333

>  <ALOGPS_LOGS>
-3.19

>  <JCHEM_MASS>
302.2357

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.648275405207846

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.784628017002835

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.100852650696468

>  <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

>  <JCHEM_REFRACTIVITY>
75.64470000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.94e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7.8-trihydroxychromen-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-5.7.8-trihydroxy-4H-chromen-4-one

>  <mass>
302.24

>  <empirical_formula>
C15H10O7

>  <atomic_composition_%w>
C (59.61%) - H (3.33%) - O (37.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
113.19

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
5

>  <logP>
2.47

>  <topological_PSA>
127.45

>  <molecular_polarizability>
28.41

>  <molecular_polarizability_avg>
28.41

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC(O)=C2C1=O

>  <logD>
0.00	2.47
1.00	2.47
2.00	2.47
3.00	2.47
4.00	2.47
5.00	2.46
6.00	2.40
7.00	2.05
8.00	1.20
9.00	0.07
10.00	-1.27
11.00	-2.73
12.00	-3.85
13.00	-4.85
14.00	-6.05

>  <Balaba_index>
1.72

>  <Harary_index>
79.30

>  <hyper_Wiener_index>
3294

>  <Platt_index>
72

>  <Randic_index>
10.40

>  <Szeged_index>
1859

>  <Wiener_index>
996

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
346.51

>  <Accessible_Surface_Area>
424.82

>  <ASA_positive>
263.34

>  <ASA_negative>
161.48

>  <ASA_hydrophobic>
199.40

>  <ASA_polar>
225.42

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.65
8.00	-1.14
9.00	-1.82
10.00	-2.56
11.00	-3.05
12.00	-3.57
13.00	-4.05
14.00	-4.58

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.02
6.00	14.14
7.00	14.64
8.00	15.13
9.00	15.80
10.00	16.55
11.00	17.00
12.00	17.44
13.00	18.03
14.00	18.63

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	4.98
6.00	4.86
7.00	4.36
8.00	3.87
9.00	3.20
10.00	2.45
11.00	2.00
12.00	1.56
13.00	0.97
14.00	0.37

>  <refractivity>
75.64

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.04

>  <maximal_proj_radius>
7.52

>  <minimal_proj_area>
34.41

>  <minimal_proj_radius>
4.25

$$$$
PE000842
  Mrv0541 05091613332D          

 21 23  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000842

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(O)C(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6.16-18.20H

>  <INCHI_KEY>
InChIKey=ZKZCRGBCWBCSNJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.5058818182405

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
5.7.8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.68

>  <JCHEM_LOGP>
2.773307068

>  <ALOGPS_LOGS>
-3.24

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.907696923105078

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.787753701207648

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.100844376259972

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.66380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.64e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7.8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one

>  <IUPAC_name>
5.7.8-trihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
105.22

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.77

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.50

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=C(O)C(O)=CC(O)=C2C1=O

>  <logD>
0.00	2.77
1.00	2.77
2.00	2.77
3.00	2.77
4.00	2.77
5.00	2.77
6.00	2.71
7.00	2.36
8.00	1.54
9.00	0.54
10.00	-0.72
11.00	-2.28
12.00	-3.32
13.00	-3.68
14.00	-4.09

>  <Balaba_index>
1.48

>  <Harary_index>
73.91

>  <hyper_Wiener_index>
2847

>  <Platt_index>
68

>  <Randic_index>
9.99

>  <Szeged_index>
1660

>  <Wiener_index>
880

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
335.74

>  <Accessible_Surface_Area>
420.03

>  <ASA_positive>
249.25

>  <ASA_negative>
170.78

>  <ASA_hydrophobic>
229.18

>  <ASA_polar>
190.84

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.14
7.00	-0.63
8.00	-1.07
9.00	-1.67
10.00	-2.51
11.00	-2.93
12.00	-3.01
13.00	-3.12
14.00	-3.58

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.14
7.00	12.63
8.00	13.06
9.00	13.64
10.00	14.50
11.00	14.93
12.00	15.01
13.00	15.15
14.00	15.64

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.86
7.00	3.37
8.00	2.94
9.00	2.36
10.00	1.50
11.00	1.07
12.00	0.99
13.00	0.85
14.00	0.36

>  <refractivity>
73.66

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.63

>  <maximal_proj_radius>
7.48

>  <minimal_proj_area>
34.74

>  <minimal_proj_radius>
4.17

$$$$
PE000843
  Mrv0541 05091613342D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000843

>  <SMILES>
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8.16-19H.1H3

>  <INCHI_KEY>
InChIKey=MPGFHNNVFUGPOX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.978325625499885

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
274.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O5

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2.4.5-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
2.56

>  <JCHEM_LOGP>
3.3439581459999994

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
274.2687

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.499741874100634

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.947700309211625

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8379913872391915

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
73.68080000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.36e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2.4.5-trihydroxyphenyl)propan-1-one

>  <IUPAC_name>
2-(4-hydroxyphenyl)-1-(2.4.5-trihydroxyphenyl)propan-1-one

>  <mass>
274.27

>  <empirical_formula>
C15H14O5

>  <atomic_composition_%w>
C (65.69%) - H (5.15%) - O (29.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
95.91

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.34

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
26.98

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.34
1.00	3.34
2.00	3.34
3.00	3.34
4.00	3.34
5.00	3.34
6.00	3.34
7.00	3.30
8.00	3.01
9.00	2.18
10.00	0.93
11.00	-0.36
12.00	-1.63
13.00	-2.69
14.00	-3.59

>  <Balaba_index>
1.94

>  <Harary_index>
65.93

>  <hyper_Wiener_index>
2718

>  <Platt_index>
60

>  <Randic_index>
9.40

>  <Szeged_index>
1237

>  <Wiener_index>
820

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
371.94

>  <Accessible_Surface_Area>
433.29

>  <ASA_positive>
283.64

>  <ASA_negative>
149.64

>  <ASA_hydrophobic>
263.52

>  <ASA_polar>
169.76

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.56
9.00	-1.17
10.00	-1.81
11.00	-2.34
12.00	-2.88
13.00	-3.20
14.00	-3.73

>  <isoelectric_point>
2.04

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.10
8.00	10.55
9.00	11.16
10.00	11.81
11.00	12.33
12.00	12.87
13.00	13.18
14.00	13.71

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.90
8.00	3.45
9.00	2.84
10.00	2.19
11.00	1.67
12.00	1.13
13.00	0.82
14.00	0.29

>  <refractivity>
73.68

>  <resonant_structures>
6

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
34

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
75.77

>  <maximal_proj_radius>
5.74

>  <minimal_proj_area>
49.62

>  <minimal_proj_radius>
5.25

$$$$
PE000844
  Mrv0541 05091613352D          

 21 22  0  0  0  0            999 V2000
    1.5990   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5990   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0280   -3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -1.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -2.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000844

>  <SMILES>
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O5/c1-9(10-3-5-11(17)6-4-10)16(20)12-7-15(21-2)14(19)8-13(12)18/h3-9.17-19H.1-2H3

>  <INCHI_KEY>
InChIKey=NAIOQCWMMFVXSV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.842797847672518

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
288.099773622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O5

>  <JCHEM_IUPAC>
1-(2.4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
3.10

>  <JCHEM_LOGP>
3.4898522019999993

>  <ALOGPS_LOGS>
-3.67

>  <JCHEM_MASS>
288.2952

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.51457523794382

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.281226862136938

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.841032501420874

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
78.16310000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.18e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2.4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2.4-dihydroxy-5-methoxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <mass>
288.30

>  <empirical_formula>
C16H16O5

>  <atomic_composition_%w>
C (66.66%) - H (5.59%) - O (27.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
106.03

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
3.49

>  <topological_PSA>
86.99

>  <molecular_polarizability>
29.85

>  <molecular_polarizability_avg>
28.84

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(C(=O)C(C)C2=CC=C(O)C=C2)=C(O)C=C1O

>  <logD>
0.00	3.49
1.00	3.49
2.00	3.49
3.00	3.49
4.00	3.49
5.00	3.49
6.00	3.49
7.00	3.47
8.00	3.30
9.00	2.61
10.00	1.29
11.00	-0.16
12.00	-1.47
13.00	-2.45
14.00	-2.90

>  <Balaba_index>
1.87

>  <Harary_index>
70.69

>  <hyper_Wiener_index>
3196

>  <Platt_index>
62

>  <Randic_index>
9.93

>  <Szeged_index>
1402

>  <Wiener_index>
938

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
409.45

>  <Accessible_Surface_Area>
464.16

>  <ASA_positive>
326.26

>  <ASA_negative>
137.89

>  <ASA_hydrophobic>
323.40

>  <ASA_polar>
140.76

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.38
9.00	-1.09
10.00	-1.80
11.00	-2.33
12.00	-2.85
13.00	-2.98
14.00	-3.00

>  <isoelectric_point>
2.22

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.05
8.00	10.36
9.00	11.08
10.00	11.80
11.00	12.33
12.00	12.85
13.00	12.98
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.95
8.00	2.64
9.00	1.92
10.00	1.20
11.00	0.67
12.00	0.15
13.00	0.02
14.00	0.00

>  <refractivity>
78.16

>  <resonant_structures>
6

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
37

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
81.57

>  <maximal_proj_radius>
5.71

>  <minimal_proj_area>
52.39

>  <minimal_proj_radius>
5.18

$$$$
5466141
  Mrv0541 05091613372D          

 21 23  0  0  0  0            999 V2000
    5.2223    1.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000845

>  <SMILES>
OC1=C(O)C=C(C=C1)C1=COC2=CC(O)=C(O)C=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-10-2-1-7(3-11(10)17)9-6-21-14-5-13(19)12(18)4-8(14)15(9)20/h1-6.16-19H

>  <INCHI_KEY>
InChIKey=QMMUPEDRUCMYIY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.674754105498284

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-6.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.67

>  <JCHEM_LOGP>
2.123307068

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.676565315844172

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.5799643332157425

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.322225336157295

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.66380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.40e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-6.7-dihydroxychromen-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-6.7-dihydroxy-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
95.37

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.12

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.67

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=C(O)C=C(C=C1)C1=COC2=CC(O)=C(O)C=C2C1=O

>  <logD>
0.00	2.12
1.00	2.12
2.00	2.12
3.00	2.12
4.00	2.12
5.00	2.11
6.00	2.02
7.00	1.57
8.00	0.69
9.00	-0.30
10.00	-1.26
11.00	-1.99
12.00	-2.64
13.00	-4.03
14.00	-5.60

>  <Balaba_index>
1.44

>  <Harary_index>
73.25

>  <hyper_Wiener_index>
2979

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1686

>  <Wiener_index>
900

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
336.68

>  <Accessible_Surface_Area>
420.92

>  <ASA_positive>
271.23

>  <ASA_negative>
149.69

>  <ASA_hydrophobic>
224.95

>  <ASA_polar>
195.97

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.21
7.00	-0.75
8.00	-1.14
9.00	-1.68
10.00	-1.99
11.00	-2.26
12.00	-3.17
13.00	-3.86
14.00	-3.98

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.03
6.00	12.21
7.00	12.74
8.00	13.14
9.00	13.68
10.00	13.97
11.00	14.15
12.00	14.91
13.00	15.78
14.00	15.98

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.97
6.00	3.79
7.00	3.26
8.00	2.86
9.00	2.32
10.00	2.03
11.00	1.85
12.00	1.09
13.00	0.22
14.00	0.02

>  <refractivity>
73.66

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.50

>  <maximal_proj_radius>
7.53

>  <minimal_proj_area>
32.28

>  <minimal_proj_radius>
3.65

$$$$
5284649
  Mrv0541 05091613382D          

 20 22  0  0  0  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000846

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC(O)=C(O)C=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7.16-18H

>  <INCHI_KEY>
InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.715811769628974

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
6.7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.08

>  <JCHEM_LOGP>
2.4268723896666664

>  <ALOGPS_LOGS>
-3.37

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.964574881342454

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.582051558339841

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.322125573889686

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.68290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.14e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
demethyltexasin

>  <IUPAC_name>
6.7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
85.53

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.72

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=CC(O)=C(O)C=C2C1=O

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.42
6.00	2.33
7.00	1.87
8.00	1.03
9.00	0.17
10.00	-0.71
11.00	-1.53
12.00	-2.11
13.00	-2.86
14.00	-3.64

>  <Balaba_index>
1.49

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2568

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1501

>  <Wiener_index>
792

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
325.77

>  <Accessible_Surface_Area>
414.74

>  <ASA_positive>
256.36

>  <ASA_negative>
158.37

>  <ASA_hydrophobic>
254.54

>  <ASA_polar>
160.19

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.21
7.00	-0.73
8.00	-1.06
9.00	-1.52
10.00	-1.92
11.00	-2.08
12.00	-2.48
13.00	-2.90
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.21
7.00	10.73
8.00	11.06
9.00	11.52
10.00	11.92
11.00	12.08
12.00	12.48
13.00	12.90
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.79
7.00	2.27
8.00	1.94
9.00	1.48
10.00	1.08
11.00	0.92
12.00	0.52
13.00	0.10
14.00	0.01

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
78.22

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
32.68

>  <minimal_proj_radius>
3.68

$$$$
PE000847
  Mrv0541 05091613392D          

 21 22  0  0  0  0            999 V2000
    1.2928   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1507   -2.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652   -2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000847

>  <SMILES>
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9.17-19H.1-2H3

>  <INCHI_KEY>
InChIKey=UDALNYNLNYDPMV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.76715606568019

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
288.099773622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O5

>  <JCHEM_IUPAC>
2-(4-methoxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
3.21

>  <JCHEM_LOGP>
4.139852202

>  <ALOGPS_LOGS>
-3.55

>  <JCHEM_MASS>
288.2952

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.618577521701443

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.988729008244947

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6123264061509

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
78.1631

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.21e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <IUPAC_name>
2-(4-methoxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <mass>
288.30

>  <empirical_formula>
C16H16O5

>  <atomic_composition_%w>
C (66.66%) - H (5.59%) - O (27.75%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
94.41

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
4.14

>  <topological_PSA>
86.99

>  <molecular_polarizability>
29.85

>  <molecular_polarizability_avg>
28.77

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O

>  <logD>
0.00	4.14
1.00	4.14
2.00	4.14
3.00	4.14
4.00	4.14
5.00	4.14
6.00	4.14
7.00	4.10
8.00	3.84
9.00	3.11
10.00	2.27
11.00	1.49
12.00	0.35
13.00	-1.00
14.00	-1.88

>  <Balaba_index>
1.85

>  <Harary_index>
70.62

>  <hyper_Wiener_index>
3296

>  <Platt_index>
62

>  <Randic_index>
9.93

>  <Szeged_index>
1416

>  <Wiener_index>
948

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
407.66

>  <Accessible_Surface_Area>
481.35

>  <ASA_positive>
352.86

>  <ASA_negative>
128.49

>  <ASA_hydrophobic>
352.97

>  <ASA_polar>
128.38

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.09
8.00	-0.51
9.00	-0.93
10.00	-1.17
11.00	-1.81
12.00	-2.60
13.00	-2.94
14.00	-2.99

>  <isoelectric_point>
2.39

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.09
8.00	10.51
9.00	10.93
10.00	11.19
11.00	11.80
12.00	12.51
13.00	12.92
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.91
8.00	2.49
9.00	2.07
10.00	1.81
11.00	1.20
12.00	0.49
13.00	0.08
14.00	0.01

>  <refractivity>
78.16

>  <resonant_structures>
4

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
37

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
74.74

>  <maximal_proj_radius>
5.99

>  <minimal_proj_area>
55.88

>  <minimal_proj_radius>
5.55

$$$$
PE000848
  Mrv0541 05091613402D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000848

>  <SMILES>
CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8.16-19H.1H3

>  <INCHI_KEY>
InChIKey=IEFUAUZFJJOQMC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.941776987360946

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
274.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O5

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
2.53

>  <JCHEM_LOGP>
3.9939581459999998

>  <ALOGPS_LOGS>
-3.20

>  <JCHEM_MASS>
274.2687

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.476682130956743

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.975393753705553

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6123264061474645

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
73.6808

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.73e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <IUPAC_name>
2-(4-hydroxyphenyl)-1-(2.4.6-trihydroxyphenyl)propan-1-one

>  <mass>
274.27

>  <empirical_formula>
C15H14O5

>  <atomic_composition_%w>
C (65.69%) - H (5.15%) - O (29.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
97.06

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
3.99

>  <topological_PSA>
97.99

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
26.94

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	3.99
1.00	3.99
2.00	3.99
3.00	3.99
4.00	3.99
5.00	3.99
6.00	3.99
7.00	3.95
8.00	3.68
9.00	2.84
10.00	1.51
11.00	-0.10
12.00	-1.85
13.00	-3.36
14.00	-4.26

>  <Balaba_index>
1.96

>  <Harary_index>
66.25

>  <hyper_Wiener_index>
2642

>  <Platt_index>
60

>  <Randic_index>
9.40

>  <Szeged_index>
1215

>  <Wiener_index>
809

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
370.60

>  <Accessible_Surface_Area>
426.59

>  <ASA_positive>
285.83

>  <ASA_negative>
140.76

>  <ASA_hydrophobic>
271.34

>  <ASA_polar>
155.25

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.55
9.00	-1.19
10.00	-1.94
11.00	-2.79
12.00	-3.60
13.00	-3.94
14.00	-3.99

>  <isoelectric_point>
2.37

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.10
8.00	10.54
9.00	11.18
10.00	11.95
11.00	12.77
12.00	13.51
13.00	13.92
14.00	13.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.90
8.00	3.46
9.00	2.82
10.00	2.05
11.00	1.23
12.00	0.49
13.00	0.08
14.00	0.01

>  <refractivity>
73.68

>  <resonant_structures>
4

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
34

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;0;1;1;0;0;1;1;0;1;1;0;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
72.94

>  <maximal_proj_radius>
5.62

>  <minimal_proj_area>
49.34

>  <minimal_proj_radius>
5.00

$$$$
5284648
  Mrv0541 05091613412D          

 20 22  0  0  0  0            999 V2000
    5.2223    1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
 10 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000850

>  <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7.16-18H

>  <INCHI_KEY>
InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.69757081901381

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
2.4268723896666664

>  <ALOGPS_LOGS>
-3.41

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.67615702010159

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.475111151292714

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.3362024421446845

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.6829

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.06e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3&#x27;-hydroxydaidzein

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.98

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.70

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.41
6.00	2.30
7.00	1.79
8.00	0.90
9.00	-0.06
10.00	-1.00
11.00	-1.70
12.00	-2.10
13.00	-2.79
14.00	-3.59

>  <Balaba_index>
1.49

>  <Harary_index>
67.96

>  <hyper_Wiener_index>
2574

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
325.85

>  <Accessible_Surface_Area>
415.50

>  <ASA_positive>
272.04

>  <ASA_negative>
143.47

>  <ASA_hydrophobic>
255.65

>  <ASA_polar>
159.85

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.79
8.00	-1.15
9.00	-1.68
10.00	-1.97
11.00	-2.11
12.00	-2.56
13.00	-2.93
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.25
7.00	10.79
8.00	11.15
9.00	11.68
10.00	11.96
11.00	12.06
12.00	12.42
13.00	12.88
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.75
7.00	2.21
8.00	1.85
9.00	1.32
10.00	1.04
11.00	0.94
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;2;1;1;2;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
78.34

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
31.21

>  <minimal_proj_radius>
3.88

$$$$
PE000851
  Mrv0541 05091613422D          

 21 23  0  0  0  0            999 V2000
   -2.1747   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -2.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    0.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8266   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -2.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000851

>  <SMILES>
OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-10-3-1-7(5-12(10)18)9-6-21-15-8(13(9)19)2-4-11(17)14(15)20/h1-6.16-18.20H

>  <INCHI_KEY>
InChIKey=VMOBWBRUROXCOO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.580557894129015

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-7.8-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.67

>  <JCHEM_LOGP>
2.123307068

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.67757378165224

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.698133093659092

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.390519114977695

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.66380000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.49e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-7.8-dihydroxychromen-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-7.8-dihydroxy-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
108.49

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.12

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.58

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1O)C1=COC2=C(O)C(O)=CC=C2C1=O

>  <logD>
0.00	2.12
1.00	2.12
2.00	2.12
3.00	2.12
4.00	2.12
5.00	2.11
6.00	2.04
7.00	1.65
8.00	0.78
9.00	-0.26
10.00	-1.26
11.00	-1.99
12.00	-2.60
13.00	-3.95
14.00	-5.52

>  <Balaba_index>
1.45

>  <Harary_index>
73.47

>  <hyper_Wiener_index>
2959

>  <Platt_index>
68

>  <Randic_index>
9.99

>  <Szeged_index>
1686

>  <Wiener_index>
896

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
336.23

>  <Accessible_Surface_Area>
419.05

>  <ASA_positive>
261.64

>  <ASA_negative>
157.41

>  <ASA_hydrophobic>
227.44

>  <ASA_polar>
191.61

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.17
7.00	-0.69
8.00	-1.13
9.00	-1.68
10.00	-1.98
11.00	-2.24
12.00	-3.11
13.00	-3.84
14.00	-3.98

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.17
7.00	12.69
8.00	13.13
9.00	13.68
10.00	13.97
11.00	14.13
12.00	14.85
13.00	15.76
14.00	15.97

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.83
7.00	3.31
8.00	2.87
9.00	2.32
10.00	2.03
11.00	1.87
12.00	1.15
13.00	0.24
14.00	0.03

>  <refractivity>
73.66

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;0;1;2;2;1;0;1;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.75

>  <maximal_proj_radius>
7.51

>  <minimal_proj_area>
31.32

>  <minimal_proj_radius>
3.92

$$$$
5466139
  Mrv0541 05091613442D          

 20 22  0  0  0  0            999 V2000
    5.6654   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000852

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7.16-17.19H

>  <INCHI_KEY>
InChIKey=BMZFZTMWBCFKSS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.658352745085285

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.09

>  <JCHEM_LOGP>
2.4268723896666664

>  <ALOGPS_LOGS>
-3.32

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.964902814600421

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.7007541943563504

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.390418761047188

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.68290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-hydroxydaidzein

>  <IUPAC_name>
7.8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.82

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.66

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=C(O)C(O)=CC=C2C1=O

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.42
6.00	2.35
7.00	1.95
8.00	1.13
9.00	0.21
10.00	-0.71
11.00	-1.53
12.00	-2.07
13.00	-2.78
14.00	-3.56

>  <Balaba_index>
1.50

>  <Harary_index>
68.21

>  <hyper_Wiener_index>
2548

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
325.42

>  <Accessible_Surface_Area>
414.11

>  <ASA_positive>
247.43

>  <ASA_negative>
166.68

>  <ASA_hydrophobic>
257.24

>  <ASA_polar>
156.87

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.17
7.00	-0.68
8.00	-1.05
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.44
13.00	-2.89
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.17
7.00	10.68
8.00	11.05
9.00	11.52
10.00	11.92
11.00	12.06
12.00	12.42
13.00	12.88
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.83
7.00	2.32
8.00	1.95
9.00	1.48
10.00	1.08
11.00	0.94
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.28

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
34.97

>  <minimal_proj_radius>
3.86

$$$$
3584988
  Mrv0541 05091613452D          

 20 21  0  0  1  0            999 V2000
    2.8075    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000853

>  <SMILES>
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10.17-18H.1-2H3

>  <INCHI_KEY>
InChIKey=CCOJFDRSZSSKOG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.412224994945838

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
272.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O4

>  <JCHEM_IUPAC>
1-(2.4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
3.49

>  <JCHEM_LOGP>
3.7934175236666667

>  <ALOGPS_LOGS>
-3.89

>  <JCHEM_MASS>
272.2958

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.788927799793699

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.864683091844827

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.912202076862994

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
76.18220000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.54e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
angolensin

>  <IUPAC_name>
1-(2.4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one

>  <mass>
272.30

>  <empirical_formula>
C16H16O4

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
103.53

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.79

>  <topological_PSA>
66.76

>  <molecular_polarizability>
29.22

>  <molecular_polarizability_avg>
28.41

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1

>  <logD>
0.00	3.79
1.00	3.79
2.00	3.79
3.00	3.79
4.00	3.79
5.00	3.79
6.00	3.79
7.00	3.74
8.00	3.42
9.00	2.66
10.00	1.88
11.00	1.26
12.00	0.45
13.00	-0.23
14.00	-0.45

>  <Balaba_index>
1.87

>  <Harary_index>
65.01

>  <hyper_Wiener_index>
2957

>  <Platt_index>
58

>  <Randic_index>
9.52

>  <Szeged_index>
1279

>  <Wiener_index>
851

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
398.38

>  <Accessible_Surface_Area>
491.47

>  <ASA_positive>
362.73

>  <ASA_negative>
128.74

>  <ASA_hydrophobic>
393.22

>  <ASA_polar>
98.26

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.58
9.00	-0.94
10.00	-1.11
11.00	-1.56
12.00	-1.93
13.00	-1.99
14.00	-2.00

>  <isoelectric_point>
2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.01
7.00	8.12
8.00	8.58
9.00	8.95
10.00	9.13
11.00	9.62
12.00	9.94
13.00	9.99
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.88
8.00	1.42
9.00	1.05
10.00	0.87
11.00	0.38
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
76.18

>  <resonant_structures>
4

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;0;0;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
72.20

>  <maximal_proj_radius>
6.63

>  <minimal_proj_area>
51.58

>  <minimal_proj_radius>
5.27

$$$$
5280448
  Mrv0541 05091613462D          

 21 23  0  0  0  0            999 V2000
    5.2223    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000854

>  <SMILES>
COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.816187491006133

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.37

>  <JCHEM_LOGP>
2.5727664456666663

>  <ALOGPS_LOGS>
-3.71

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20814141022319

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.477056369244067

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.763080974029341

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.16520000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.53e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
calycosin

>  <IUPAC_name>
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.17

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.57

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.82

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.57
1.00	2.57
2.00	2.57
3.00	2.57
4.00	2.57
5.00	2.56
6.00	2.45
7.00	1.94
8.00	1.10
9.00	0.36
10.00	-0.41
11.00	-1.23
12.00	-1.65
13.00	-1.74
14.00	-1.74

>  <Balaba_index>
1.41

>  <Harary_index>
72.50

>  <hyper_Wiener_index>
3164

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1712

>  <Wiener_index>
924

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
362.85

>  <Accessible_Surface_Area>
469.65

>  <ASA_positive>
337.57

>  <ASA_negative>
132.08

>  <ASA_hydrophobic>
338.40

>  <ASA_polar>
131.25

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.78
8.00	-1.03
9.00	-1.38
10.00	-1.86
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
0.79

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.25
7.00	10.78
8.00	11.03
9.00	11.38
10.00	11.86
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.97
6.00	1.75
7.00	1.22
8.00	0.97
9.00	0.62
10.00	0.14
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.17

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;2;1;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
84.66

>  <maximal_proj_radius>
8.22

>  <minimal_proj_area>
33.27

>  <minimal_proj_radius>
4.07

$$$$
PE000857
  Mrv0541 05091613472D          

 36 39  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2150   -4.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -3.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295   -2.8332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2150   -2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -4.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -4.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6710   -3.2965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 19  1  0  0  0  0
 25  7  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000857

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8.16-19.21-22.24-26H.(H.27.28)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=ATUYSKUVHUPXBV-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.22020046160558

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
430.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.06

>  <JCHEM_LOGP>
0.7826441560000006

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
430.3616

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.478448736390276

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.18624805580845

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

>  <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

>  <JCHEM_REFRACTIVITY>
101.71379999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.48e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
430.36

>  <empirical_formula>
C21H18O10

>  <atomic_composition_%w>
C (58.61%) - H (4.22%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
199.09

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
0.78

>  <topological_PSA>
162.98

>  <molecular_polarizability>
40.14

>  <molecular_polarizability_avg>
41.22

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.78
1.00	0.78
2.00	0.76
3.00	0.56
4.00	-0.09
5.00	-1.04
6.00	-2.08
7.00	-3.19
8.00	-4.17
9.00	-4.75
10.00	-4.89
11.00	-4.93
12.00	-5.12
13.00	-5.92
14.00	-7.52

>  <Balaba_index>
1.14

>  <Harary_index>
124.70

>  <hyper_Wiener_index>
14380

>  <Platt_index>
130

>  <Randic_index>
16.48

>  <Szeged_index>
5074

>  <Wiener_index>
2954

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
516.65

>  <Accessible_Surface_Area>
534.14

>  <ASA_positive>
340.09

>  <ASA_negative>
194.05

>  <ASA_hydrophobic>
310.76

>  <ASA_polar>
223.38

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.87
5.00	-1.02
6.00	-1.25
7.00	-1.77
8.00	-1.97
9.00	-2.00
10.00	-2.01
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.39
4.00	20.87
5.00	21.02
6.00	21.25
7.00	21.77
8.00	21.97
9.00	22.00
10.00	22.01
11.00	22.06
12.00	22.41
13.00	23.23
14.00	23.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.94
3.00	4.61
4.00	4.13
5.00	3.98
6.00	3.75
7.00	3.23
8.00	3.03
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
101.71

>  <resonant_structures>
199

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
104.77

>  <maximal_proj_radius>
9.57

>  <minimal_proj_area>
48.51

>  <minimal_proj_radius>
4.74

$$$$
PE000859
  Mrv0541 05091613492D          

 36 39  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3586    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9297    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9297    0.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 25  8  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000859

>  <SMILES>
[H][C@@]1(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8.16-19.21-22.24-26H.(H.27.28)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=MMIBOZXVZLENRZ-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.21123964328592

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
430.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
0.7826441560000006

>  <ALOGPS_LOGS>
-2.66

>  <JCHEM_MASS>
430.3616

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.962967636925068

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8784079689673567

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279915

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
101.71379999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
9.50e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
430.36

>  <empirical_formula>
C21H18O10

>  <atomic_composition_%w>
C (58.61%) - H (4.22%) - O (37.18%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
197.44

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
0.78

>  <topological_PSA>
162.98

>  <molecular_polarizability>
40.14

>  <molecular_polarizability_avg>
41.21

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.78
1.00	0.78
2.00	0.73
3.00	0.42
4.00	-0.37
5.00	-1.33
6.00	-2.20
7.00	-2.65
8.00	-2.78
9.00	-3.06
10.00	-3.80
11.00	-4.59
12.00	-5.10
13.00	-5.95
14.00	-7.56

>  <Balaba_index>
1.17

>  <Harary_index>
125.50

>  <hyper_Wiener_index>
13803

>  <Platt_index>
130

>  <Randic_index>
16.48

>  <Szeged_index>
5098

>  <Wiener_index>
2894

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
516.65

>  <Accessible_Surface_Area>
532.18

>  <ASA_positive>
338.03

>  <ASA_negative>
194.15

>  <ASA_hydrophobic>
310.49

>  <ASA_polar>
221.69

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.12
3.00	-0.57
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.12
3.00	20.57
4.00	20.93
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.10
9.00	21.52
10.00	21.92
11.00	22.05
12.00	22.41
13.00	23.23
14.00	23.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.88
3.00	4.43
4.00	4.07
5.00	4.01
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
101.71

>  <resonant_structures>
199

>  <number_of_bonds>
52

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
49

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
103.87

>  <maximal_proj_radius>
9.36

>  <minimal_proj_area>
50.00

>  <minimal_proj_radius>
4.73

$$$$
439784
  Mrv0541 05091613502D          

 21 23  0  0  1  0            999 V2000
    5.9369    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000860

>  <SMILES>
COC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7.12.17-18H.8H2.1H3

>  <INCHI_KEY>
InChIKey=XPZQBSCTDLGDBP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.69042427303122

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.92

>  <JCHEM_LOGP>
2.87355217

>  <ALOGPS_LOGS>
-3.46

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.634267132320891

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.906367553293243

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.864851377504251

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.15880000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
9.91e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dihydrobiochanin A

>  <IUPAC_name>
5.7-dihydroxy-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.90

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.87

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.20

>  <molecular_polarizability_avg>
28.69

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1COC2=C(C(O)=CC(O)=C2)C1=O

>  <logD>
0.00	2.87
1.00	2.87
2.00	2.87
3.00	2.87
4.00	2.87
5.00	2.87
6.00	2.87
7.00	2.82
8.00	2.53
9.00	1.77
10.00	0.96
11.00	0.26
12.00	-0.57
13.00	-1.18
14.00	-1.35

>  <Balaba_index>
1.42

>  <Harary_index>
72.71

>  <hyper_Wiener_index>
3127

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1704

>  <Wiener_index>
918

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
387.19

>  <Accessible_Surface_Area>
473.34

>  <ASA_positive>
346.34

>  <ASA_negative>
127.01

>  <ASA_hydrophobic>
346.88

>  <ASA_polar>
126.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.56
9.00	-0.94
10.00	-1.15
11.00	-1.65
12.00	-1.95
13.00	-2.00
14.00	-2.02

>  <isoelectric_point>
2.05

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.11
8.00	10.56
9.00	10.95
10.00	11.18
11.00	11.70
12.00	11.96
13.00	11.99
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.44
9.00	1.05
10.00	0.82
11.00	0.30
12.00	0.04
13.00	0.01
14.00	0.00

>  <refractivity>
76.16

>  <resonant_structures>
5

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
79.36

>  <maximal_proj_radius>
7.21

>  <minimal_proj_area>
46.79

>  <minimal_proj_radius>
4.17

$$$$
176907
  Mrv0541 05091613512D          

 19 21  0  0  1  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000861

>  <SMILES>
OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7.13.16-17H.8H2

>  <INCHI_KEY>
InChIKey=JHYXBPPMXZIHKG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.761430116176626

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
256.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O4

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.77

>  <JCHEM_LOGP>
2.3812234356666666

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
256.2534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.501081398648399

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.775319135909201

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.9060041662312335

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
69.69560000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.35e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dihydrodaidzein

>  <IUPAC_name>
7-hydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
256.25

>  <empirical_formula>
C15H12O4

>  <atomic_composition_%w>
C (70.31%) - H (4.72%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
80.32

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.38

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.66

>  <molecular_polarizability_avg>
25.76

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <logD>
0.00	2.38
1.00	2.38
2.00	2.38
3.00	2.38
4.00	2.38
5.00	2.38
6.00	2.37
7.00	2.31
8.00	1.95
9.00	1.07
10.00	-0.12
11.00	-1.19
12.00	-1.82
13.00	-1.99
14.00	-2.01

>  <Balaba_index>
1.54

>  <Harary_index>
62.81

>  <hyper_Wiener_index>
2208

>  <Platt_index>
60

>  <Randic_index>
9.15

>  <Szeged_index>
1328

>  <Wiener_index>
694

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
340.10

>  <Accessible_Surface_Area>
410.08

>  <ASA_positive>
274.94

>  <ASA_negative>
135.14

>  <ASA_hydrophobic>
291.22

>  <ASA_polar>
118.86

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.66
9.00	-1.19
10.00	-1.76
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.44

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.02
7.00	8.14
8.00	8.65
9.00	9.19
10.00	9.76
11.00	9.97
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.86
8.00	1.35
9.00	0.81
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
69.70

>  <resonant_structures>
4

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
70.48

>  <maximal_proj_radius>
6.49

>  <minimal_proj_area>
43.50

>  <minimal_proj_radius>
4.54

$$$$
PE000862
  Mrv0541 05091613522D          

 36 39  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3586    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441   -0.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9297    0.0543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9297    0.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2152   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7875    0.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1001    0.5176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162   -0.7687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601   -0.8195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 25  8  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  6  0  0  0
 23 27  1  1  0  0  0
 22 28  1  6  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000862

>  <SMILES>
[H][C@@]1(OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7.13.16-19.21-22.24-26H.8H2.(H.27.28)/t13?.16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=SMUUTIXQVTUCJD-DNPGXZAYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.310853009344115

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
432.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.58

>  <JCHEM_LOGP>
0.43342988033333285

>  <ALOGPS_LOGS>
-2.48

>  <JCHEM_MASS>
432.3775

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.491835407167496

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8716364378093155

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826769722793

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
101.70739999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.45e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-2.3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-4-oxo-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
432.38

>  <empirical_formula>
C21H20O10

>  <atomic_composition_%w>
C (58.33%) - H (4.66%) - O (37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
192.88

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
0.43

>  <topological_PSA>
162.98

>  <molecular_polarizability>
40.34

>  <molecular_polarizability_avg>
41.31

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC=C3C(=O)C(COC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.43
1.00	0.43
2.00	0.38
3.00	0.06
4.00	-0.72
5.00	-1.68
6.00	-2.55
7.00	-3.00
8.00	-3.10
9.00	-3.22
10.00	-3.72
11.00	-4.57
12.00	-5.36
13.00	-6.32
14.00	-7.97

>  <Balaba_index>
1.17

>  <Harary_index>
125.50

>  <hyper_Wiener_index>
13803

>  <Platt_index>
130

>  <Randic_index>
16.48

>  <Szeged_index>
5098

>  <Wiener_index>
2894

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
541.66

>  <Accessible_Surface_Area>
536.84

>  <ASA_positive>
348.17

>  <ASA_negative>
188.67

>  <ASA_hydrophobic>
317.97

>  <ASA_polar>
218.87

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.12
3.00	-0.57
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.03
9.00	-1.24
10.00	-1.77
11.00	-2.03
12.00	-2.45
13.00	-3.31
14.00	-4.14

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.12
3.00	20.57
4.00	20.93
5.00	20.99
6.00	21.00
7.00	21.00
8.00	21.03
9.00	21.24
10.00	21.77
11.00	22.03
12.00	22.41
13.00	23.23
14.00	23.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.88
3.00	4.43
4.00	4.07
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.97
9.00	3.76
10.00	3.23
11.00	2.97
12.00	2.59
13.00	1.77
14.00	1.02

>  <refractivity>
101.71

>  <resonant_structures>
12

>  <number_of_bonds>
54

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
22

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
51

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
102.08

>  <maximal_proj_radius>
8.92

>  <minimal_proj_area>
50.19

>  <minimal_proj_radius>
5.02

$$$$
PE000863
  Mrv0541 05091613532D          

 20 22  0  0  0  0            999 V2000
   -2.3956    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522   -0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    1.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -2.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000863

>  <SMILES>
COC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-8.14.17H.9H2.1H3

>  <INCHI_KEY>
InChIKey=INYISIYHXQDCPK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.789397238488775

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
270.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O4

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
3.01

>  <JCHEM_LOGP>
2.527117491666666

>  <ALOGPS_LOGS>
-3.51

>  <JCHEM_MASS>
270.28

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
14.859226024467638

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.783726759495664

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.562453771114429

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
74.1779

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.44e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dihydroformononetin

>  <IUPAC_name>
7-hydroxy-3-(4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
270.28

>  <empirical_formula>
C16H14O4

>  <atomic_composition_%w>
C (71.1%) - H (5.22%) - O (23.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
93.27

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
2.53

>  <topological_PSA>
55.76

>  <molecular_polarizability>
28.57

>  <molecular_polarizability_avg>
27.79

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <logD>
0.00	2.53
1.00	2.53
2.00	2.53
3.00	2.53
4.00	2.53
5.00	2.53
6.00	2.52
7.00	2.46
8.00	2.11
9.00	1.33
10.00	0.64
11.00	0.40
12.00	0.37
13.00	0.36
14.00	0.31

>  <Balaba_index>
1.44

>  <Harary_index>
67.10

>  <hyper_Wiener_index>
2788

>  <Platt_index>
62

>  <Randic_index>
9.69

>  <Szeged_index>
1537

>  <Wiener_index>
821

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
376.79

>  <Accessible_Surface_Area>
462.39

>  <ASA_positive>
340.98

>  <ASA_negative>
121.41

>  <ASA_hydrophobic>
368.66

>  <ASA_polar>
93.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.62
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.00
13.00	-1.01
14.00	-1.12

>  <isoelectric_point>
1.65

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.02
7.00	8.14
8.00	8.62
9.00	8.94
10.00	8.99
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.86
8.00	0.38
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
74.18

>  <resonant_structures>
4

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;2;1;0;1;1;1;1;1;1;1;1;1;2;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
71.76

>  <maximal_proj_radius>
6.58

>  <minimal_proj_area>
45.49

>  <minimal_proj_radius>
4.36

$$$$
14544209
  Mrv0541 05091613542D          

 20 22  0  0  1  0            999 V2000
    5.6654    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000864

>  <SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6.11.16-18H.7H2/t11-/m1/s1

>  <INCHI_KEY>
InChIKey=UQGVUYNHDKMLSE-LLVKDONJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.033336048970064

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
(3S)-5.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.45

>  <JCHEM_LOGP>
2.7276581139999996

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.47348114517299

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.8952448344775

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.864851377500867

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.67650000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.28e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-5.7-dihydroxy-3-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(3S)-5.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.31

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.73

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
27.03

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)[C@H]1COC2=C(C(O)=CC(O)=C2)C1=O

>  <logD>
0.00	2.73
1.00	2.73
2.00	2.73
3.00	2.73
4.00	2.73
5.00	2.73
6.00	2.72
7.00	2.68
8.00	2.37
9.00	1.51
10.00	0.20
11.00	-1.33
12.00	-2.77
13.00	-3.54
14.00	-3.72

>  <Balaba_index>
1.52

>  <Harary_index>
68.32

>  <hyper_Wiener_index>
2492

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1479

>  <Wiener_index>
781

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
350.38

>  <Accessible_Surface_Area>
419.94

>  <ASA_positive>
277.00

>  <ASA_negative>
142.94

>  <ASA_hydrophobic>
267.08

>  <ASA_polar>
152.86

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.59
9.00	-1.20
10.00	-1.92
11.00	-2.62
12.00	-2.95
13.00	-2.99
14.00	-3.00

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.11
8.00	10.59
9.00	11.19
10.00	11.94
11.00	12.67
12.00	12.96
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.89
8.00	2.41
9.00	1.81
10.00	1.06
11.00	0.33
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
71.68

>  <resonant_structures>
5

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
78.03

>  <maximal_proj_radius>
7.37

>  <minimal_proj_area>
35.47

>  <minimal_proj_radius>
3.99

$$$$
PE000865
  Mrv0541 05091613552D          

 21 23  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000865

>  <SMILES>
COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7.12.17-18H.8H2.1H3

>  <INCHI_KEY>
InChIKey=HEZSALBPROZVOO-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.880454150445324

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.83

>  <JCHEM_LOGP>
2.2235521700000005

>  <ALOGPS_LOGS>
-3.54

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.515660932117463

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.204948030486277

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.587152086748583

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.1588

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.23e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
93.64

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.22

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.20

>  <molecular_polarizability_avg>
28.88

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC2=C(OCC(C2=O)C2=CC=C(O)C=C2)C=C1O

>  <logD>
0.00	2.22
1.00	2.22
2.00	2.22
3.00	2.22
4.00	2.22
5.00	2.22
6.00	2.22
7.00	2.20
8.00	2.01
9.00	1.28
10.00	-0.01
11.00	-1.24
12.00	-1.92
13.00	-2.09
14.00	-2.12

>  <Balaba_index>
1.43

>  <Harary_index>
72.76

>  <hyper_Wiener_index>
3046

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1694

>  <Wiener_index>
910

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
387.63

>  <Accessible_Surface_Area>
468.12

>  <ASA_positive>
331.95

>  <ASA_negative>
136.17

>  <ASA_hydrophobic>
340.65

>  <ASA_polar>
127.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.06
8.00	-0.42
9.00	-1.11
10.00	-1.75
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.85

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.06
8.00	10.40
9.00	11.10
10.00	11.75
11.00	11.97
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.94
8.00	1.60
9.00	0.90
10.00	0.25
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.16

>  <resonant_structures>
6

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;0;1;1;2;2;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
74.35

>  <maximal_proj_radius>
7.23

>  <minimal_proj_area>
43.82

>  <minimal_proj_radius>
4.63

$$$$
91469
  Mrv0541 05091613562D          

 18 20  0  0  1  0            999 V2000
    5.6654    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6654   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  1  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000866

>  <SMILES>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6.8.12.16-17H.7.9H2/t12-/m1/s1

>  <INCHI_KEY>
InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.814472608961466

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
242.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O3

>  <JCHEM_IUPAC>
(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.91

>  <JCHEM_LOGP>
3.1916778773333334

>  <ALOGPS_LOGS>
-3.74

>  <JCHEM_MASS>
242.2699

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.310681940578425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.632070985863848

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.855539683959159

>  <JCHEM_POLAR_SURFACE_AREA>
49.69

>  <JCHEM_REFRACTIVITY>
68.96020000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
4.45e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
242.27

>  <empirical_formula>
C15H14O3

>  <atomic_composition_%w>
C (74.36%) - H (5.82%) - O (19.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.74

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.19

>  <topological_PSA>
49.69

>  <molecular_polarizability>
26.44

>  <molecular_polarizability_avg>
25.81

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)[C@H]1COC2=C(C1)C=CC(O)=C2

>  <logD>
0.00	3.19
1.00	3.19
2.00	3.19
3.00	3.19
4.00	3.19
5.00	3.19
6.00	3.19
7.00	3.19
8.00	3.18
9.00	3.10
10.00	2.55
11.00	1.11
12.00	-0.44
13.00	-1.15
14.00	-1.28

>  <Balaba_index>
1.54

>  <Harary_index>
57.15

>  <hyper_Wiener_index>
2012

>  <Platt_index>
56

>  <Randic_index>
8.72

>  <Szeged_index>
1207

>  <Wiener_index>
623

>  <Wiener_polarity>
27

>  <vdwaals_surface_area>
344.15

>  <Accessible_Surface_Area>
411.79

>  <ASA_positive>
262.85

>  <ASA_negative>
148.94

>  <ASA_hydrophobic>
313.36

>  <ASA_polar>
98.44

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.25
10.00	-1.11
11.00	-1.83
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.34

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.02
9.00	6.21
10.00	7.03
11.00	7.82
12.00	7.98
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.79
10.00	0.97
11.00	0.18
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
68.96

>  <resonant_structures>
1

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
3

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
2

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;1;1;1;2;1;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
71.17

>  <maximal_proj_radius>
6.83

>  <minimal_proj_area>
39.34

>  <minimal_proj_radius>
3.82

$$$$
PE000867
  Mrv0541 05091613582D          

 37 40  0  0  0  0            999 V2000
    0.7142   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -1.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5721   -1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.9901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7160    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0015   -0.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2871    0.1651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2871    0.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5726   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0015   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449    0.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4305    2.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4575    0.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -0.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -0.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456    0.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 26  7  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000867

>  <SMILES>
[H][C@@]1(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9.17-20.22.24-26H.1H3.(H.27.28)/t17-.18-.19+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=UMBVLOHYPOQARY-SXFAUFNYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.37526320803518

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
444.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H20O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
0.9285382120000003

>  <ALOGPS_LOGS>
-2.94

>  <JCHEM_MASS>
444.3882

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.216819598478008

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8784079552359905

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279915

>  <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

>  <JCHEM_REFRACTIVITY>
106.19609999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
5.08e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
444.39

>  <empirical_formula>
C22H20O10

>  <atomic_composition_%w>
C (59.46%) - H (4.54%) - O (36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
208.58

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
4

>  <logP>
0.93

>  <topological_PSA>
151.98

>  <molecular_polarizability>
42.03

>  <molecular_polarizability_avg>
43.38

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.93
1.00	0.92
2.00	0.87
3.00	0.56
4.00	-0.22
5.00	-1.18
6.00	-2.05
7.00	-2.50
8.00	-2.59
9.00	-2.60
10.00	-2.60
11.00	-2.63
12.00	-2.82
13.00	-3.61
14.00	-5.22

>  <Balaba_index>
1.31

>  <Harary_index>
130.57

>  <hyper_Wiener_index>
15911

>  <Platt_index>
132

>  <Randic_index>
17.02

>  <Szeged_index>
5621

>  <Wiener_index>
3206

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
553.40

>  <Accessible_Surface_Area>
589.98

>  <ASA_positive>
406.90

>  <ASA_negative>
183.08

>  <ASA_hydrophobic>
393.32

>  <ASA_polar>
196.66

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.12
3.00	-0.57
4.00	-0.93
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.06
12.00	-1.45
13.00	-2.30
14.00	-3.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.12
3.00	20.57
4.00	20.93
5.00	20.99
6.00	21.00
7.00	21.00
8.00	21.00
9.00	21.00
10.00	21.01
11.00	21.06
12.00	21.41
13.00	22.23
14.00	22.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.88
3.00	3.43
4.00	3.07
5.00	3.01
6.00	3.00
7.00	3.00
8.00	3.00
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
106.20

>  <resonant_structures>
199

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
109.61

>  <maximal_proj_radius>
10.07

>  <minimal_proj_area>
49.78

>  <minimal_proj_radius>
4.74

$$$$
PE000869
  Mrv0541 05091613592D          

 54 58  0  0  0  0            999 V2000
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6435   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.3579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2157   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5012   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9301   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -2.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9572   -4.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -3.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -3.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
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 42 44  2  0  0  0  0
 22 45  1  6  0  0  0
 23 46  1  1  0  0  0
 24 47  1  6  0  0  0
 25 48  1  1  0  0  0
 26 49  1  6  0  0  0
 34 50  1  6  0  0  0
 35 51  1  1  0  0  0
 36 52  1  6  0  0  0
 37 53  1  1  0  0  0
 38 54  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000869

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7.16-23.26-28.30-35H.(H.36.37)(H.38.39)/t16-.17-.18-.19-.20+.21+.22-.23-.26+.27+/m0/s1

>  <INCHI_KEY>
InChIKey=DFJSPRNCKDBZIJ-MWBUVXCNSA-N

>  <JCHEM_ACCEPTOR_COUNT>
17

>  <JCHEM_AVERAGE_POLARIZABILITY>
57.55525540377585

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
622.116999406

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H26O17

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[3-(4-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.20

>  <JCHEM_LOGP>
-0.8187147209999992

>  <ALOGPS_LOGS>
-2.53

>  <JCHEM_MASS>
622.4851

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.318600689894899

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.6060677285722846

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.73199864980434

>  <JCHEM_POLAR_SURFACE_AREA>
279.42999999999995

>  <JCHEM_REFRACTIVITY>
135.7065

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.83e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[3-(4-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[3-(4-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}phenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
622.49

>  <empirical_formula>
C27H26O17

>  <atomic_composition_%w>
C (52.1%) - H (4.21%) - O (43.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
309.99

>  <H_bonds_acceptors>
17

>  <H_bonds_donors>
9

>  <logP>
-0.82

>  <topological_PSA>
279.43

>  <molecular_polarizability>
54.61

>  <molecular_polarizability_avg>
57.52

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.82
1.00	-0.83
2.00	-0.92
3.00	-1.49
4.00	-2.98
5.00	-4.87
6.00	-6.63
7.00	-7.64
8.00	-7.97
9.00	-8.50
10.00	-9.30
11.00	-9.85
12.00	-10.27
13.00	-11.59
14.00	-14.02

>  <Balaba_index>
1.12

>  <Harary_index>
203.70

>  <hyper_Wiener_index>
52061

>  <Platt_index>
204

>  <Randic_index>
24.23

>  <Szeged_index>
13751

>  <Wiener_index>
8047

>  <Wiener_polarity>
84

>  <vdwaals_surface_area>
725.92

>  <Accessible_Surface_Area>
660.52

>  <ASA_positive>
425.46

>  <ASA_negative>
235.06

>  <ASA_hydrophobic>
309.62

>  <ASA_polar>
350.90

>  <charge_distribution>
0.00	-0.00
1.00	-0.03
2.00	-0.26
3.00	-1.11
4.00	-1.83
5.00	-1.98
6.00	-2.00
7.00	-2.03
8.00	-2.25
9.00	-2.77
10.00	-2.99
11.00	-3.19
12.00	-4.13
13.00	-5.80
14.00	-7.19

>  <H_bonds_acceptors_multiplicity>
34

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	34.00
1.00	34.02
2.00	34.22
3.00	35.04
4.00	35.82
5.00	35.98
6.00	36.00
7.00	36.03
8.00	36.25
9.00	36.77
10.00	36.98
11.00	37.09
12.00	37.67
13.00	38.98
14.00	39.80

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.98
2.00	8.78
3.00	7.96
4.00	7.18
5.00	7.02
6.00	7.00
7.00	6.97
8.00	6.75
9.00	6.23
10.00	6.02
11.00	5.91
12.00	5.33
13.00	4.02
14.00	3.20

>  <refractivity>
135.71

>  <resonant_structures>
200

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
31

>  <aromatic_bonds>
17

>  <chain_bonds>
19

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
70

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
16

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
131.78

>  <maximal_proj_radius>
11.09

>  <minimal_proj_area>
56.99

>  <minimal_proj_radius>
4.90

$$$$
PE000871
  Mrv0541 05091614002D          

 37 40  0  0  0  0            999 V2000
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    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0723   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7292   -5.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -5.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572   -4.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -3.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -3.0805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  1  0  0  0  0
 26 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000871

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=C(C(O)=CC(O)=C3)C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7.16-19.21-23.25-27H.(H.28.29)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=NHEBJNCJBWUPCK-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.035717650044695

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
446.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.99

>  <JCHEM_LOGP>
1.1290788343333336

>  <ALOGPS_LOGS>
-2.63

>  <JCHEM_MASS>
446.361

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.608515202716671

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1858855107645603

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.69469999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.05e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[4-(5.7-dihydroxy-4-oxo-4H-chromen-3-yl)phenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
446.36

>  <empirical_formula>
C21H18O11

>  <atomic_composition_%w>
C (56.51%) - H (4.06%) - O (39.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
196.07

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
183.21

>  <molecular_polarizability>
40.82

>  <molecular_polarizability_avg>
42.04

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O)=CC(O)=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.13
1.00	1.13
2.00	1.10
3.00	0.91
4.00	0.25
5.00	-0.69
6.00	-1.70
7.00	-2.75
8.00	-3.74
9.00	-4.53
10.00	-5.29
11.00	-6.14
12.00	-6.76
13.00	-7.64
14.00	-9.25

>  <Balaba_index>
1.31

>  <Harary_index>
131.19

>  <hyper_Wiener_index>
15673

>  <Platt_index>
134

>  <Randic_index>
16.89

>  <Szeged_index>
5467

>  <Wiener_index>
3190

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
525.45

>  <Accessible_Surface_Area>
537.13

>  <ASA_positive>
353.63

>  <ASA_negative>
183.50

>  <ASA_hydrophobic>
281.87

>  <ASA_polar>
255.25

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.87
5.00	-1.01
6.00	-1.20
7.00	-1.72
8.00	-2.00
9.00	-2.28
10.00	-2.81
11.00	-3.04
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.06
3.00	22.39
4.00	22.87
5.00	23.01
6.00	23.20
7.00	23.72
8.00	24.01
9.00	24.34
10.00	24.84
11.00	25.04
12.00	25.41
13.00	26.23
14.00	26.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.61
4.00	5.13
5.00	4.99
6.00	4.80
7.00	4.28
8.00	3.99
9.00	3.66
10.00	3.16
11.00	2.96
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
103.69

>  <resonant_structures>
199

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
105.91

>  <maximal_proj_radius>
9.54

>  <minimal_proj_area>
50.56

>  <minimal_proj_radius>
4.73

$$$$
PE000873
  Mrv0541 05091614022D          

 37 40  0  0  0  0            999 V2000
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6435   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2146   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2146   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5001   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -3.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -4.5355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -4.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731   -3.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
  3 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000873

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC3=C2C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-12-5-10(23)6-13(14(12)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7.16-19.21-23.25-27H.(H.28.29)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=IOJNOBYNWXBNBY-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.61376157625357

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
446.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.97

>  <JCHEM_LOGP>
0.47907883433333376

>  <ALOGPS_LOGS>
-2.45

>  <JCHEM_MASS>
446.361

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.497750877111984

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.732676958029322

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270616706376

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.69469999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.57e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid

>  <mass>
446.36

>  <empirical_formula>
C21H18O11

>  <atomic_composition_%w>
C (56.51%) - H (4.06%) - O (39.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
195.56

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.48

>  <topological_PSA>
183.21

>  <molecular_polarizability>
40.82

>  <molecular_polarizability_avg>
41.61

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=C3C(=O)C(=COC3=CC(O)=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.48
1.00	0.47
2.00	0.41
3.00	0.02
4.00	-0.81
5.00	-1.78
6.00	-2.72
7.00	-3.59
8.00	-4.51
9.00	-5.35
10.00	-6.22
11.00	-7.03
12.00	-7.54
13.00	-8.39
14.00	-10.00

>  <Balaba_index>
1.49

>  <Harary_index>
135.35

>  <hyper_Wiener_index>
11875

>  <Platt_index>
134

>  <Randic_index>
16.89

>  <Szeged_index>
4819

>  <Wiener_index>
2830

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
526.16

>  <Accessible_Surface_Area>
533.26

>  <ASA_positive>
331.34

>  <ASA_negative>
201.92

>  <ASA_hydrophobic>
286.71

>  <ASA_polar>
246.54

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.65
4.00	-0.95
5.00	-1.03
6.00	-1.24
7.00	-1.77
8.00	-2.07
9.00	-2.52
10.00	-2.92
11.00	-3.06
12.00	-3.45
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.16
3.00	22.65
4.00	22.95
5.00	23.03
6.00	23.24
7.00	23.77
8.00	24.07
9.00	24.52
10.00	24.92
11.00	25.05
12.00	25.41
13.00	26.23
14.00	26.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.84
3.00	5.35
4.00	5.05
5.00	4.97
6.00	4.76
7.00	4.23
8.00	3.93
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
103.69

>  <resonant_structures>
199

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
104.76

>  <maximal_proj_radius>
7.54

>  <minimal_proj_area>
62.26

>  <minimal_proj_radius>
5.57

$$$$
PE000874
  Mrv0541 05091614032D          

 37 40  0  0  0  0            999 V2000
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6435   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6435   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -0.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300   -2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -2.1113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -0.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  1  0  0  0  0
 26 18  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  6  0  0  0
 24 28  1  1  0  0  0
 23 29  1  6  0  0  0
 22 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 22 33  1  6  0  0  0
 23 34  1  1  0  0  0
 24 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000874

>  <SMILES>
[H][C@@]1(OC2=CC3=C(C(O)=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7.16-19.21-23.25-27H.(H.28.29)/t16-.17-.18+.19-.21+/m0/s1

>  <INCHI_KEY>
InChIKey=JIVINIISUDEORF-ZFORQUDYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.12218473181511

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
446.084911418

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H18O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.02

>  <JCHEM_LOGP>
1.1290788343333336

>  <ALOGPS_LOGS>
-2.52

>  <JCHEM_MASS>
446.361

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.356813418759016

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7386249770593154

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780685606

>  <JCHEM_POLAR_SURFACE_AREA>
183.21

>  <JCHEM_REFRACTIVITY>
103.69469999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.34e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
446.36

>  <empirical_formula>
C21H18O11

>  <atomic_composition_%w>
C (56.51%) - H (4.06%) - O (39.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
197.01

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
1.13

>  <topological_PSA>
183.21

>  <molecular_polarizability>
40.82

>  <molecular_polarizability_avg>
42.12

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.13
1.00	1.12
2.00	1.06
3.00	0.68
4.00	-0.15
5.00	-1.11
6.00	-1.95
7.00	-2.35
8.00	-2.56
9.00	-3.34
10.00	-4.88
11.00	-6.19
12.00	-6.83
13.00	-7.69
14.00	-9.30

>  <Balaba_index>
1.37

>  <Harary_index>
132.67

>  <hyper_Wiener_index>
14471

>  <Platt_index>
134

>  <Randic_index>
16.89

>  <Szeged_index>
5395

>  <Wiener_index>
3070

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
526.42

>  <Accessible_Surface_Area>
540.40

>  <ASA_positive>
329.95

>  <ASA_negative>
210.45

>  <ASA_hydrophobic>
284.49

>  <ASA_polar>
255.91

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.15
3.00	-0.65
4.00	-0.95
5.00	-1.00
6.00	-1.00
7.00	-1.05
8.00	-1.40
9.00	-2.34
10.00	-2.90
11.00	-3.05
12.00	-3.45
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.15
3.00	22.65
4.00	22.95
5.00	22.99
6.00	23.00
7.00	23.04
8.00	23.35
9.00	24.29
10.00	24.89
11.00	25.05
12.00	25.41
13.00	26.23
14.00	26.99

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.98
2.00	5.85
3.00	5.35
4.00	5.05
5.00	5.01
6.00	5.00
7.00	4.96
8.00	4.65
9.00	3.71
10.00	3.11
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
103.69

>  <resonant_structures>
199

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
18

>  <aromatic_bonds>
17

>  <chain_bonds>
12

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
104.83

>  <maximal_proj_radius>
9.35

>  <minimal_proj_area>
53.68

>  <minimal_proj_radius>
4.74

$$$$
PE000876
  Mrv0541 05091614042D          

 38 41  0  0  0  0            999 V2000
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    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8241   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5386   -3.9973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2531   -3.5848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2531   -2.7598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5386   -2.3473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9675   -2.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -3.9973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -3.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -4.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2226   -4.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -3.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3106   -1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689   -1.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 27  7  1  1  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000876

>  <SMILES>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O)=C(OC)C=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-30-15-6-11-14(7-13(15)23)31-8-12(16(11)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8.17-20.22-23.25-27H.1H3.(H.28.29)/t17-.18-.19+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=FXGSRMKCZRQRER-SXFAUFNYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.25541964994603

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
460.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H20O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.99

>  <JCHEM_LOGP>
0.6249728903333336

>  <ALOGPS_LOGS>
-2.80

>  <JCHEM_MASS>
460.3876

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
6.923332055853318

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1863600588878116

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267613833368

>  <JCHEM_POLAR_SURFACE_AREA>
172.21

>  <JCHEM_REFRACTIVITY>
108.17699999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.22e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-6-methoxy-4-oxochromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(7-hydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
460.39

>  <empirical_formula>
C22H20O11

>  <atomic_composition_%w>
C (57.39%) - H (4.38%) - O (38.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
214.78

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
5

>  <logP>
0.62

>  <topological_PSA>
172.21

>  <molecular_polarizability>
42.70

>  <molecular_polarizability_avg>
44.26

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(C=C2)C2=COC3=CC(O)=C(OC)C=C3C2=O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.62
1.00	0.62
2.00	0.60
3.00	0.41
4.00	-0.25
5.00	-1.19
6.00	-2.16
7.00	-3.06
8.00	-3.96
9.00	-4.70
10.00	-4.97
11.00	-5.03
12.00	-5.22
13.00	-6.02
14.00	-7.63

>  <Balaba_index>
1.26

>  <Harary_index>
136.39

>  <hyper_Wiener_index>
17731

>  <Platt_index>
136

>  <Randic_index>
17.43

>  <Szeged_index>
5984

>  <Wiener_index>
3504

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
564.27

>  <Accessible_Surface_Area>
592.32

>  <ASA_positive>
412.85

>  <ASA_negative>
179.48

>  <ASA_hydrophobic>
362.18

>  <ASA_polar>
230.14

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.87
5.00	-1.00
6.00	-1.11
7.00	-1.54
8.00	-1.92
9.00	-1.99
10.00	-2.01
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.06
3.00	22.39
4.00	22.87
5.00	23.00
6.00	23.11
7.00	23.54
8.00	23.92
9.00	23.99
10.00	24.01
11.00	24.06
12.00	24.41
13.00	25.23
14.00	25.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.94
3.00	4.61
4.00	4.13
5.00	4.00
6.00	3.89
7.00	3.46
8.00	3.08
9.00	3.01
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
108.18

>  <resonant_structures>
200

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;0;1;1;2;2;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
111.64

>  <maximal_proj_radius>
9.16

>  <minimal_proj_area>
53.70

>  <minimal_proj_radius>
4.70

$$$$
PE000877
  Mrv0541 05091614052D          

 38 41  0  0  0  0            999 V2000
    2.1096   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    1.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -1.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    2.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    3.3393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8917    3.8402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6062    3.4277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6061    2.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917    2.1902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3206    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    3.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    3.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    4.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    3.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1752    4.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    4.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477    3.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    1.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 27 12  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 23 34  1  6  0  0  0
 24 35  1  1  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000877

>  <SMILES>
[H][C@@]1(OC2=C(OC)C=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C22H20O11/c1-30-14-6-11-13(31-8-12(16(11)24)9-2-4-10(23)5-3-9)7-15(14)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8.17-20.22-23.25-27H.1H3.(H.28.29)/t17-.18-.19+.20-.22+/m0/s1

>  <INCHI_KEY>
InChIKey=HVZUFDAWJOXFQU-SXFAUFNYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.2152905556516

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
460.100561482

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H20O11

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.96

>  <JCHEM_LOGP>
0.6249728903333336

>  <ALOGPS_LOGS>
-2.72

>  <JCHEM_MASS>
460.3876

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.962566509584432

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.816386432849185

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827984483422

>  <JCHEM_POLAR_SURFACE_AREA>
172.21

>  <JCHEM_REFRACTIVITY>
108.17699999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.83e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
460.39

>  <empirical_formula>
C22H20O11

>  <atomic_composition_%w>
C (57.39%) - H (4.38%) - O (38.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
209.20

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
5

>  <logP>
0.62

>  <topological_PSA>
172.21

>  <molecular_polarizability>
42.70

>  <molecular_polarizability_avg>
44.22

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=C(OC)C=C3C(OC=C(C3=O)C3=CC=C(O)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.62
1.00	0.62
2.00	0.56
3.00	0.22
4.00	-0.58
5.00	-1.54
6.00	-2.40
7.00	-2.82
8.00	-2.94
9.00	-3.22
10.00	-3.95
11.00	-4.74
12.00	-5.26
13.00	-6.11
14.00	-7.72

>  <Balaba_index>
1.37

>  <Harary_index>
139.07

>  <hyper_Wiener_index>
15320

>  <Platt_index>
136

>  <Randic_index>
17.43

>  <Szeged_index>
5720

>  <Wiener_index>
3276

>  <Wiener_polarity>
61

>  <vdwaals_surface_area>
565.05

>  <Accessible_Surface_Area>
590.68

>  <ASA_positive>
386.72

>  <ASA_negative>
203.96

>  <ASA_hydrophobic>
362.85

>  <ASA_polar>
227.83

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.60
4.00	-0.94
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.02
2.00	22.13
3.00	22.60
4.00	22.94
5.00	22.99
6.00	23.00
7.00	23.01
8.00	23.10
9.00	23.52
10.00	23.92
11.00	24.05
12.00	24.41
13.00	25.23
14.00	25.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.98
2.00	4.87
3.00	4.40
4.00	4.06
5.00	4.01
6.00	4.00
7.00	3.99
8.00	3.90
9.00	3.48
10.00	3.08
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
108.18

>  <resonant_structures>
199

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
53

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;0;1;1;1;1;0;1;1;2;2;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.69

>  <maximal_proj_radius>
9.34

>  <minimal_proj_area>
56.76

>  <minimal_proj_radius>
5.13

$$$$
5318834
  Mrv0541 05091614072D          

 22 24  0  0  0  0            999 V2000
    5.6654    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000878

>  <SMILES>
COC1=C(O)C(O)=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7.17.19-20H.1H3

>  <INCHI_KEY>
InChIKey=SMOFGXHPWCTYQD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.618753535898623

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
3-(2.3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.05

>  <JCHEM_LOGP>
2.2692011239999994

>  <ALOGPS_LOGS>
-3.57

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.763236591080787

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.4704990777555516

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.770505642832182

>  <JCHEM_POLAR_SURFACE_AREA>
96.22

>  <JCHEM_REFRACTIVITY>
78.14610000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.05e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
koparin

>  <IUPAC_name>
3-(2.3-dihydroxy-4-methoxyphenyl)-7-hydroxy-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
111.97

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.27

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.62

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C(O)=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	2.27
1.00	2.27
2.00	2.27
3.00	2.27
4.00	2.27
5.00	2.25
6.00	2.14
7.00	1.63
8.00	0.75
9.00	-0.17
10.00	-1.08
11.00	-1.78
12.00	-2.15
13.00	-2.76
14.00	-3.57

>  <Balaba_index>
1.68

>  <Harary_index>
78.49

>  <hyper_Wiener_index>
3474

>  <Platt_index>
70

>  <Randic_index>
10.52

>  <Szeged_index>
1871

>  <Wiener_index>
1020

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
373.23

>  <Accessible_Surface_Area>
471.45

>  <ASA_positive>
324.29

>  <ASA_negative>
147.15

>  <ASA_hydrophobic>
315.29

>  <ASA_polar>
156.15

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.79
8.00	-1.12
9.00	-1.63
10.00	-1.95
11.00	-2.05
12.00	-2.37
13.00	-2.86
14.00	-2.98

>  <isoelectric_point>
0.78

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.03
6.00	12.25
7.00	12.79
8.00	13.12
9.00	13.63
10.00	13.95
11.00	14.04
12.00	14.33
13.00	14.83
14.00	14.98

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.97
6.00	2.75
7.00	2.21
8.00	1.88
9.00	1.37
10.00	1.05
11.00	0.96
12.00	0.67
13.00	0.17
14.00	0.02

>  <refractivity>
78.15

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;2;1;2;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.69

>  <maximal_proj_radius>
8.24

>  <minimal_proj_area>
33.30

>  <minimal_proj_radius>
3.84

$$$$
89472
  Mrv0541 05091614082D          

 19 20  0  0  1  0            999 V2000
    2.8075    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000879

>  <SMILES>
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9.16-18H.1H3

>  <INCHI_KEY>
InChIKey=JDJPNKPFDDUBFV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.37655936261729

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
258.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O4

>  <JCHEM_IUPAC>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <ALOGPS_LOGP>
2.98

>  <JCHEM_LOGP>
3.647523467666667

>  <ALOGPS_LOGS>
-3.49

>  <JCHEM_MASS>
258.2693

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.483380034758243

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.854623339342965

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.912202076859793

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
71.69990000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
8.39e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <IUPAC_name>
1-(2.4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one

>  <mass>
258.27

>  <empirical_formula>
C15H14O4

>  <atomic_composition_%w>
C (69.76%) - H (5.46%) - O (24.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
76.04

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.65

>  <topological_PSA>
77.76

>  <molecular_polarizability>
27.31

>  <molecular_polarizability_avg>
26.38

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.65
1.00	3.65
2.00	3.65
3.00	3.65
4.00	3.65
5.00	3.65
6.00	3.64
7.00	3.59
8.00	3.26
9.00	2.39
10.00	1.12
11.00	-0.33
12.00	-1.75
13.00	-2.59
14.00	-2.83

>  <Balaba_index>
1.70

>  <Harary_index>
60.75

>  <hyper_Wiener_index>
2358

>  <Platt_index>
56

>  <Randic_index>
8.99

>  <Szeged_index>
1092

>  <Wiener_index>
722

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
360.41

>  <Accessible_Surface_Area>
434.22

>  <ASA_positive>
293.40

>  <ASA_negative>
140.82

>  <ASA_hydrophobic>
307.62

>  <ASA_polar>
126.61

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.13
8.00	-0.62
9.00	-1.20
10.00	-1.88
11.00	-2.54
12.00	-2.93
13.00	-2.99
14.00	-3.00

>  <isoelectric_point>
1.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.01
7.00	8.12
8.00	8.61
9.00	9.19
10.00	9.89
11.00	10.59
12.00	10.94
13.00	10.99
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.88
8.00	2.39
9.00	1.81
10.00	1.11
11.00	0.41
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
71.70

>  <resonant_structures>
4

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;0;0;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
70.14

>  <maximal_proj_radius>
6.19

>  <minimal_proj_area>
43.87

>  <minimal_proj_radius>
4.49

$$$$
5281801
  Mrv0541 05091614112D          

 21 23  0  0  0  0            999 V2000
    5.2223    1.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000880

>  <SMILES>
OC1=CC(O)=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6.16-19H

>  <INCHI_KEY>
InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.52510524550242

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.64

>  <JCHEM_LOGP>
2.773307068

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.58096078715371

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.604244293063947

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.179055343026602

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.66380000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.40e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
orobol

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
97.33

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.77

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.53

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.77
1.00	2.77
2.00	2.77
3.00	2.77
4.00	2.77
5.00	2.76
6.00	2.68
7.00	2.23
8.00	1.33
9.00	0.16
10.00	-1.41
11.00	-2.90
12.00	-3.74
13.00	-4.51
14.00	-5.32

>  <Balaba_index>
1.47

>  <Harary_index>
73.59

>  <hyper_Wiener_index>
2894

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1662

>  <Wiener_index>
888

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
336.10

>  <Accessible_Surface_Area>
420.05

>  <ASA_positive>
273.14

>  <ASA_negative>
146.92

>  <ASA_hydrophobic>
226.59

>  <ASA_polar>
193.47

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.20
7.00	-0.74
8.00	-1.20
9.00	-2.00
10.00	-2.78
11.00	-3.08
12.00	-3.56
13.00	-3.93
14.00	-3.99

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.20
7.00	12.74
8.00	13.19
9.00	14.02
10.00	14.80
11.00	15.04
12.00	15.42
13.00	15.88
14.00	15.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.80
7.00	3.26
8.00	2.81
9.00	1.98
10.00	1.20
11.00	0.96
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
73.66

>  <resonant_structures>
160

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.41

>  <maximal_proj_radius>
7.53

>  <minimal_proj_area>
35.00

>  <minimal_proj_radius>
3.96

$$$$
5281804
  Mrv0541 05091614122D          

 21 23  0  0  0  0            999 V2000
    5.6654    1.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5745    1.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000881

>  <SMILES>
COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=KQMVAGISDHMXJJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.71367253456939

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.36

>  <JCHEM_LOGP>
3.2227664456666663

>  <ALOGPS_LOGS>
-3.69

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.102929719160967

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.394895699770855

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.737551646517075

>  <JCHEM_POLAR_SURFACE_AREA>
75.99

>  <JCHEM_REFRACTIVITY>
76.1652

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.86e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
prunetin

>  <IUPAC_name>
5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
96.37

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
3.22

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
28.71

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.22
1.00	3.22
2.00	3.22
3.00	3.22
4.00	3.22
5.00	3.22
6.00	3.22
7.00	3.21
8.00	3.07
9.00	2.32
10.00	0.79
11.00	-0.53
12.00	-0.99
13.00	-1.06
14.00	-1.07

>  <Balaba_index>
1.44

>  <Harary_index>
72.92

>  <hyper_Wiener_index>
3051

>  <Platt_index>
66

>  <Randic_index>
10.10

>  <Szeged_index>
1698

>  <Wiener_index>
908

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
362.30

>  <Accessible_Surface_Area>
471.09

>  <ASA_positive>
319.49

>  <ASA_negative>
151.60

>  <ASA_hydrophobic>
339.33

>  <ASA_polar>
131.76

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.05
8.00	-0.39
9.00	-1.32
10.00	-1.89
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.71

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.04
8.00	10.33
9.00	11.27
10.00	11.88
11.00	11.99
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.96
8.00	1.67
9.00	0.73
10.00	0.12
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.17

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.79

>  <maximal_proj_radius>
8.08

>  <minimal_proj_area>
34.65

>  <minimal_proj_radius>
4.04

$$$$
5281805
  Mrv0541 05091614142D          

 21 24  0  0  0  0            999 V2000
    2.1315    0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9695    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000882

>  <SMILES>
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7.17H.8H2

>  <INCHI_KEY>
InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.205283929275726

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
282.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H10O5

>  <JCHEM_IUPAC>
3-(2H-1.3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.76

>  <JCHEM_LOGP>
2.6572365006666665

>  <ALOGPS_LOGS>
-3.47

>  <JCHEM_MASS>
282.2476

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.477841364872621

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.647313457230468

>  <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

>  <JCHEM_REFRACTIVITY>
73.488

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
9.54e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
pseudobaptigenin

>  <IUPAC_name>
3-(2H-1.3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

>  <mass>
282.25

>  <empirical_formula>
C16H10O5

>  <atomic_composition_%w>
C (68.09%) - H (3.57%) - O (28.34%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
85.94

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
1

>  <logP>
2.66

>  <topological_PSA>
64.99

>  <molecular_polarizability>
28.36

>  <molecular_polarizability_avg>
28.21

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(=O)C(=COC2=C1)C1=CC2=C(OCO2)C=C1

>  <logD>
0.00	2.66
1.00	2.66
2.00	2.66
3.00	2.66
4.00	2.66
5.00	2.64
6.00	2.53
7.00	2.03
8.00	1.21
9.00	0.65
10.00	0.52
11.00	0.50
12.00	0.50
13.00	0.50
14.00	0.50

>  <Balaba_index>
1.18

>  <Harary_index>
73.92

>  <hyper_Wiener_index>
3035

>  <Platt_index>
70

>  <Randic_index>
10.22

>  <Szeged_index>
1714

>  <Wiener_index>
905

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
341.49

>  <Accessible_Surface_Area>
444.51

>  <ASA_positive>
301.26

>  <ASA_negative>
143.25

>  <ASA_hydrophobic>
303.39

>  <ASA_polar>
141.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.03
6.00	-0.25
7.00	-0.77
8.00	-0.97
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.03
6.00	10.25
7.00	10.77
8.00	10.97
9.00	11.00
10.00	11.00
11.00	11.00
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.97
6.00	0.75
7.00	0.23
8.00	0.03
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
73.49

>  <resonant_structures>
200

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
3

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
2

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;0;0;1;1;2;2;1;1;2;2;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
2

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.18

>  <maximal_proj_radius>
7.71

>  <minimal_proj_area>
29.74

>  <minimal_proj_radius>
3.78

$$$$
5281807
  Mrv0541 05091614152D          

 31 34  0  0  1  0            999 V2000
    2.8075   -1.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    2.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.9983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -2.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.9983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    1.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    1.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    1.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9147   -0.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
 10  2  1  6  0  0  0
 11  3  1  1  0  0  0
 13  4  1  6  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000883

>  <SMILES>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6.8.14.17-19.21-24.26-28H.7H2/t14-.17-.18+.19-.21+/m1/s1

>  <INCHI_KEY>
InChIKey=HKEAFJYKMMKDOR-VPRICQMDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.13355313207968

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
416.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H20O9

>  <JCHEM_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.48

>  <JCHEM_LOGP>
-0.02688319366666661

>  <ALOGPS_LOGS>
-2.59

>  <JCHEM_MASS>
416.3781

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.963824508440354

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.029875709083735

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.979192629201714

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
102.82030000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.08e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

>  <IUPAC_name>
7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S.3R.4R.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

>  <mass>
416.38

>  <empirical_formula>
C21H20O9

>  <atomic_composition_%w>
C (60.58%) - H (4.84%) - O (34.58%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
204.28

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-0.03

>  <topological_PSA>
156.91

>  <molecular_polarizability>
40.10

>  <molecular_polarizability_avg>
41.13

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	-0.03
1.00	-0.03
2.00	-0.03
3.00	-0.03
4.00	-0.03
5.00	-0.07
6.00	-0.31
7.00	-1.02
8.00	-1.82
9.00	-2.41
10.00	-3.19
11.00	-3.98
12.00	-4.40
13.00	-5.03
14.00	-6.56

>  <Balaba_index>
1.37

>  <Harary_index>
124.83

>  <hyper_Wiener_index>
9537

>  <Platt_index>
104

>  <Randic_index>
14.68

>  <Szeged_index>
4290

>  <Wiener_index>
2349

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
514.95

>  <Accessible_Surface_Area>
536.24

>  <ASA_positive>
352.36

>  <ASA_negative>
183.89

>  <ASA_hydrophobic>
327.52

>  <ASA_polar>
208.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.01
5.00	-0.09
6.00	-0.48
7.00	-0.91
8.00	-1.09
9.00	-1.52
10.00	-1.92
11.00	-2.03
12.00	-2.30
13.00	-3.24
14.00	-4.24

>  <isoelectric_point>
1.60

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.01
5.00	18.09
6.00	18.48
7.00	18.91
8.00	19.09
9.00	19.52
10.00	19.92
11.00	20.02
12.00	20.23
13.00	21.01
14.00	22.06

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	5.99
5.00	5.91
6.00	5.52
7.00	5.09
8.00	4.91
9.00	4.48
10.00	4.08
11.00	3.98
12.00	3.77
13.00	2.99
14.00	1.94

>  <refractivity>
102.82

>  <resonant_structures>
141

>  <number_of_bonds>
53

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
17

>  <chain_bonds>
10

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
50

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;1;0;0;0;1;1;1;1;1;1;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.81

>  <maximal_proj_radius>
7.84

>  <minimal_proj_area>
57.78

>  <minimal_proj_radius>
5.57

$$$$
PE000884
  Mrv0541 05091614172D          

 52 56  0  0  0  0            999 V2000
    3.6437   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -2.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -2.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0721   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -0.4949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7865   -1.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0721   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -0.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -0.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9299   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6444   -0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -1.3199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5010   -1.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5010   -2.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -1.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -3.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0727   -4.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7871   -3.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -4.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   -5.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9292   -5.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -5.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0727   -5.0324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7871   -5.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582   -6.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148   -5.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5043   -2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280   -0.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   -2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0089   -2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885   -3.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -4.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -5.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422   -5.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -5.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 13  1  1  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 27 30  1  6  0  0  0
 31  7  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  6  0  0  0
 32 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 38 41  1  6  0  0  0
 36 42  2  0  0  0  0
 20 43  1  6  0  0  0
 21 44  1  1  0  0  0
 24 45  1  6  0  0  0
 27 46  1  1  0  0  0
 28 47  1  6  0  0  0
 31 48  1  6  0  0  0
 32 49  1  1  0  0  0
 35 50  1  6  0  0  0
 38 51  1  1  0  0  0
 39 52  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000884

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H28O15/c28-8-16-18(30)19(31)22(34)26(41-16)40-12-5-6-13-15(7-12)38-9-14(17(13)29)10-1-3-11(4-2-10)39-27-23(35)20(32)21(33)24(42-27)25(36)37/h1-7.9.16.18-24.26-28.30-35H.8H2.(H.36.37)/t16-.18-.19+.20+.21+.22-.23-.24+.26-.27-/m1/s1

>  <INCHI_KEY>
InChIKey=GYUSQHGUWBBSRO-VQFZQRBBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
56.752482994623826

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
592.142820226

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H28O15

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.58

>  <JCHEM_LOGP>
-1.485423937333333

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
592.5022

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
11.908287649077955

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1864674861586932

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345694393

>  <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

>  <JCHEM_REFRACTIVITY>
133.85820000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.66e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-[4-(4-oxo-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl)phenoxy]oxane-2-carboxylic acid

>  <mass>
592.50

>  <empirical_formula>
C27H28O15

>  <atomic_composition_%w>
C (54.73%) - H (4.76%) - O (40.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
326.49

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-1.49

>  <topological_PSA>
242.13

>  <molecular_polarizability>
53.93

>  <molecular_polarizability_avg>
56.77

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-1.49
1.00	-1.49
2.00	-1.51
3.00	-1.70
4.00	-2.36
5.00	-3.30
6.00	-4.22
7.00	-4.83
8.00	-4.99
9.00	-5.01
10.00	-5.02
11.00	-5.07
12.00	-5.45
13.00	-7.07
14.00	-10.32

>  <Balaba_index>
0.99

>  <Harary_index>
188.93

>  <hyper_Wiener_index>
46674

>  <Platt_index>
196

>  <Randic_index>
23.44

>  <Szeged_index>
12447

>  <Wiener_index>
7252

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
721.62

>  <Accessible_Surface_Area>
654.28

>  <ASA_positive>
447.00

>  <ASA_negative>
207.28

>  <ASA_hydrophobic>
369.98

>  <ASA_polar>
284.30

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.87
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.02
11.00	-1.20
12.00	-2.15
13.00	-3.88
14.00	-5.44

>  <isoelectric_point>
0.26

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.01
2.00	30.06
3.00	30.39
4.00	30.87
5.00	30.98
6.00	31.00
7.00	31.00
8.00	31.00
9.00	31.00
10.00	31.01
11.00	31.12
12.00	31.83
13.00	33.49
14.00	35.00

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.94
3.00	7.61
4.00	7.13
5.00	7.02
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	6.99
11.00	6.88
12.00	6.17
13.00	4.51
14.00	3.00

>  <refractivity>
133.86

>  <resonant_structures>
199

>  <number_of_bonds>
74

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
17

>  <chain_bonds>
17

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
70

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
28

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;0;1;2;2;1;1;1;1;1;0;1;1;0;0;1;1;0;0;1;1;0;1;1;0;0;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
134.28

>  <maximal_proj_radius>
11.10

>  <minimal_proj_area>
69.84

>  <minimal_proj_radius>
5.77

$$$$
PE000885
  Mrv0541 05091614182D          

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   -0.5619    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9909    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1525   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9909    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7053    4.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4198    3.7714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4198    2.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2764    4.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
 10  3  1  0  0  0  0
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 16 11  2  0  0  0  0
 12 11  1  0  0  0  0
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 10 19  2  0  0  0  0
  4 20  1  0  0  0  0
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  6 23  1  0  0  0  0
 29 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  1  1  0  0  0
 26 27  1  0  0  0  0
 26 32  1  6  0  0  0
 27 28  1  0  0  0  0
 27 31  1  1  0  0  0
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 28 30  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  1  0  0  0
 27 38  1  6  0  0  0
 28 39  1  1  0  0  0
 29 40  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000885

>  <SMILES>
[H][C@@]1(OC2=C(OC)C(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)11-8-33-12-7-13(20(32-2)16(25)14(12)15(11)24)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8.17-19.21.23.25-28H.1-2H3.(H.29.30)/t17-.18-.19+.21-.23+/m0/s1

>  <INCHI_KEY>
InChIKey=IOKMQETVPIUDOP-VLXBDIDVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
12

>  <JCHEM_AVERAGE_POLARIZABILITY>
47.1713978415177

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
490.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H22O12

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
1.1173016246666676

>  <ALOGPS_LOGS>
-2.73

>  <JCHEM_MASS>
490.4136

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.057408048196598

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7045558745388556

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827993309775

>  <JCHEM_POLAR_SURFACE_AREA>
181.44

>  <JCHEM_REFRACTIVITY>
114.64019999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
9.19e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
490.41

>  <empirical_formula>
C23H22O12

>  <atomic_composition_%w>
C (56.33%) - H (4.52%) - O (39.15%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
235.50

>  <H_bonds_acceptors>
12

>  <H_bonds_donors>
5

>  <logP>
1.12

>  <topological_PSA>
181.44

>  <molecular_polarizability>
45.26

>  <molecular_polarizability_avg>
47.17

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=C(OC)C(O)=C3C(OC=C(C3=O)C3=CC=C(OC)C=C3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.12
1.00	1.11
2.00	1.04
3.00	0.64
4.00	-0.20
5.00	-1.16
6.00	-1.98
7.00	-2.35
8.00	-2.44
9.00	-2.68
10.00	-3.37
11.00	-4.13
12.00	-4.62
13.00	-5.46
14.00	-7.07

>  <Balaba_index>
1.32

>  <Harary_index>
152.17

>  <hyper_Wiener_index>
18311

>  <Platt_index>
142

>  <Randic_index>
18.40

>  <Szeged_index>
6602

>  <Wiener_index>
3804

>  <Wiener_polarity>
67

>  <vdwaals_surface_area>
610.26

>  <Accessible_Surface_Area>
647.67

>  <ASA_positive>
448.94

>  <ASA_negative>
198.74

>  <ASA_hydrophobic>
419.13

>  <ASA_polar>
228.55

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.66
4.00	-0.95
5.00	-1.00
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.47
10.00	-1.90
11.00	-2.05
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
24

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	24.00
1.00	24.02
2.00	24.16
3.00	24.66
4.00	24.95
5.00	25.00
6.00	25.00
7.00	25.01
8.00	25.08
9.00	25.47
10.00	25.90
11.00	26.05
12.00	26.41
13.00	27.23
14.00	27.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.98
2.00	4.84
3.00	4.34
4.00	4.05
5.00	4.00
6.00	4.00
7.00	3.99
8.00	3.92
9.00	3.53
10.00	3.10
11.00	2.95
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
114.64

>  <resonant_structures>
200

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
17

>  <chain_bonds>
15

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
57

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
13

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
118.61

>  <maximal_proj_radius>
10.11

>  <minimal_proj_area>
57.38

>  <minimal_proj_radius>
5.16

$$$$
PE000886
  Mrv0541 05091614192D          

 26 28  0  0  0  0            999 V2000
   -1.2915   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -0.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    1.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387   -1.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    2.3582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    3.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    2.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000886

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O9S/c1-23-16-12(25-26(20.21)22)6-11-13(15(16)19)14(18)10(7-24-11)8-2-4-9(17)5-3-8/h2-7.17.19H.1H3.(H.20.21.22)

>  <INCHI_KEY>
InChIKey=KUJUUJDSDSCNMZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.21417280975777

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
380.020202672

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O9S

>  <JCHEM_IUPAC>
[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.96

>  <JCHEM_LOGP>
2.4438877776666663

>  <ALOGPS_LOGS>
-3.08

>  <JCHEM_MASS>
380.326

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.475002847126365

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.592873751882961

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.686649955629876

>  <JCHEM_POLAR_SURFACE_AREA>
139.59

>  <JCHEM_REFRACTIVITY>
88.13789999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.20e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxidanesulfonic acid

>  <IUPAC_name>
[5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid

>  <mass>
380.33

>  <empirical_formula>
C16H12O9S

>  <atomic_composition_%w>
C (50.53%) - H (3.18%) - O (37.86%) - S (8.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
82.84

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.44

>  <topological_PSA>
139.59

>  <molecular_polarizability>
34.51

>  <molecular_polarizability_avg>
35.21

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(OS(O)(=O)=O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	0.27
1.00	0.09
2.00	0.07
3.00	0.07
4.00	0.07
5.00	0.07
6.00	0.07
7.00	0.05
8.00	-0.06
9.00	-0.75
10.00	-2.27
11.00	-3.61
12.00	-4.08
13.00	-4.15
14.00	-4.16

>  <Balaba_index>
1.71

>  <Harary_index>
99.77

>  <hyper_Wiener_index>
6168

>  <Platt_index>
84

>  <Randic_index>
12.21

>  <Szeged_index>
2857

>  <Wiener_index>
1623

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
449.98

>  <Accessible_Surface_Area>
562.75

>  <ASA_positive>
317.34

>  <ASA_negative>
245.41

>  <ASA_hydrophobic>
420.34

>  <ASA_polar>
142.40

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.04
8.00	-1.35
9.00	-2.29
10.00	-2.89
11.00	-2.99
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	17.00
1.00	17.00
2.00	17.00
3.00	17.00
4.00	17.00
5.00	17.00
6.00	17.00
7.00	17.03
8.00	17.28
9.00	18.21
10.00	18.87
11.00	18.99
12.00	19.00
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.97
8.00	1.72
9.00	0.79
10.00	0.13
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
88.14

>  <resonant_structures>
147

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;2;2;1;0;1;0;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
95.46

>  <maximal_proj_radius>
8.54

>  <minimal_proj_area>
41.91

>  <minimal_proj_radius>
4.61

$$$$
PE000887
  Mrv0541 05091614202D          

 26 28  0  0  0  0            999 V2000
   -1.9785    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -0.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -1.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517   -0.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.2587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -3.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9912   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  4 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000887

>  <SMILES>
COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O9S/c1-23-16-11(17)6-12-13(15(16)19)14(18)10(7-24-12)8-2-4-9(5-3-8)25-26(20.21)22/h2-7.17.19H.1H3.(H.20.21.22)

>  <INCHI_KEY>
InChIKey=YCLRZPRGSLQMFZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.20538189100826

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
380.020202672

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O9S

>  <JCHEM_IUPAC>
[4-(5.7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.96

>  <JCHEM_LOGP>
2.4438877776666663

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
380.326

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.126501169158669

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.509287024544503

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.32200703841393

>  <JCHEM_POLAR_SURFACE_AREA>
139.59

>  <JCHEM_REFRACTIVITY>
88.13789999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.84e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[4-(5.7-dihydroxy-6-methoxy-4-oxochromen-3-yl)phenyl]oxidanesulfonic acid

>  <IUPAC_name>
[4-(5.7-dihydroxy-6-methoxy-4-oxo-4H-chromen-3-yl)phenyl]oxidanesulfonic acid

>  <mass>
380.33

>  <empirical_formula>
C16H12O9S

>  <atomic_composition_%w>
C (50.53%) - H (3.18%) - O (37.86%) - S (8.43%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
93.98

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
3

>  <logP>
2.44

>  <topological_PSA>
139.59

>  <molecular_polarizability>
34.51

>  <molecular_polarizability_avg>
35.21

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(OS(O)(=O)=O)C=C1

>  <logD>
0.00	0.30
1.00	0.10
2.00	0.07
3.00	0.07
4.00	0.07
5.00	0.06
6.00	0.04
7.00	-0.17
8.00	-0.84
9.00	-1.67
10.00	-2.37
11.00	-3.19
12.00	-3.85
13.00	-4.05
14.00	-4.07

>  <Balaba_index>
1.61

>  <Harary_index>
98.17

>  <hyper_Wiener_index>
7020

>  <Platt_index>
84

>  <Randic_index>
12.21

>  <Szeged_index>
2977

>  <Wiener_index>
1719

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
449.54

>  <Accessible_Surface_Area>
555.99

>  <ASA_positive>
302.74

>  <ASA_negative>
253.24

>  <ASA_hydrophobic>
397.66

>  <ASA_polar>
158.32

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.01
6.00	-1.07
7.00	-1.43
8.00	-1.89
9.00	-2.10
10.00	-2.56
11.00	-2.93
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	17.00
1.00	17.00
2.00	17.00
3.00	17.00
4.00	17.00
5.00	17.01
6.00	17.07
7.00	17.43
8.00	17.90
9.00	18.12
10.00	18.61
11.00	18.94
12.00	18.99
13.00	19.00
14.00	19.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.93
7.00	1.57
8.00	1.10
9.00	0.88
10.00	0.39
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
88.14

>  <resonant_structures>
147

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
17

>  <chain_bonds>
11

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;1;1;1;2;2;1;0;1;0;1;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
101.09

>  <maximal_proj_radius>
8.70

>  <minimal_proj_area>
37.19

>  <minimal_proj_radius>
4.13

$$$$
5281781
  Mrv0541 05091614212D          

 23 25  0  0  0  0            999 V2000
    5.2453    1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000888

>  <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C(O)=C(OC)C(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8.18.20H.1-2H3

>  <INCHI_KEY>
InChIKey=VOOFPOMXNLNEOF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.701866240060617

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
314.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.27

>  <JCHEM_LOGP>
3.0650951799999993

>  <ALOGPS_LOGS>
-3.84

>  <JCHEM_MASS>
314.2895

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.798414482713886

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.126568014509312

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.322006294753362

>  <JCHEM_POLAR_SURFACE_AREA>
85.22

>  <JCHEM_REFRACTIVITY>
82.6284

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.52e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
irisolidone

>  <IUPAC_name>
5.7-dihydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

>  <mass>
314.29

>  <empirical_formula>
C17H14O6

>  <atomic_composition_%w>
C (64.97%) - H (4.49%) - O (30.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.92

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
3.07

>  <topological_PSA>
85.22

>  <molecular_polarizability>
31.55

>  <molecular_polarizability_avg>
31.70

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC=C(C=C1)C1=COC2=CC(O)=C(OC)C(O)=C2C1=O

>  <logD>
0.00	3.07
1.00	3.07
2.00	3.07
3.00	3.07
4.00	3.06
5.00	3.06
6.00	3.03
7.00	2.83
8.00	2.16
9.00	1.33
10.00	0.63
11.00	-0.19
12.00	-0.85
13.00	-1.05
14.00	-1.08

>  <Balaba_index>
1.61

>  <Harary_index>
83.41

>  <hyper_Wiener_index>
4125

>  <Platt_index>
72

>  <Randic_index>
11.06

>  <Szeged_index>
2116

>  <Wiener_index>
1164

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
409.79

>  <Accessible_Surface_Area>
528.01

>  <ASA_positive>
381.01

>  <ASA_negative>
147.00

>  <ASA_hydrophobic>
394.90

>  <ASA_polar>
133.11

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.43
8.00	-0.89
9.00	-1.10
10.00	-1.56
11.00	-1.93
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
1.53

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.01
6.00	12.07
7.00	12.43
8.00	12.90
9.00	13.12
10.00	13.61
11.00	13.94
12.00	13.99
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.93
7.00	1.57
8.00	1.10
9.00	0.88
10.00	0.39
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
82.63

>  <resonant_structures>
200

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
37

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
90.15

>  <maximal_proj_radius>
8.13

>  <minimal_proj_area>
38.45

>  <minimal_proj_radius>
4.18

$$$$
5281811
  Mrv0541 05091614232D          

 22 24  0  0  0  0            999 V2000
    5.2453    1.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8444   -1.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1315   -1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000889

>  <SMILES>
COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7.17-18.20H.1H3

>  <INCHI_KEY>
InChIKey=OBBCRPUNCUPUOS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.59907769020191

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.07

>  <JCHEM_LOGP>
2.9192011239999993

>  <ALOGPS_LOGS>
-3.56

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.905842960662193

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.120214589993886

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.322006250583535

>  <JCHEM_POLAR_SURFACE_AREA>
96.22

>  <JCHEM_REFRACTIVITY>
78.14610000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.33e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
tectorigenin

>  <IUPAC_name>
5.7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
111.00

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.92

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.60

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	2.92
1.00	2.92
2.00	2.92
3.00	2.92
4.00	2.92
5.00	2.92
6.00	2.89
7.00	2.67
8.00	1.97
9.00	0.86
10.00	-0.56
11.00	-2.15
12.00	-3.13
13.00	-3.39
14.00	-3.42

>  <Balaba_index>
1.71

>  <Harary_index>
78.84

>  <hyper_Wiener_index>
3346

>  <Platt_index>
70

>  <Randic_index>
10.52

>  <Szeged_index>
1854

>  <Wiener_index>
1004

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
372.92

>  <Accessible_Surface_Area>
471.12

>  <ASA_positive>
310.00

>  <ASA_negative>
161.12

>  <ASA_hydrophobic>
312.45

>  <ASA_polar>
158.67

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.44
8.00	-1.01
9.00	-1.65
10.00	-2.48
11.00	-2.92
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.46

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.01
6.00	12.07
7.00	12.44
8.00	13.00
9.00	13.65
10.00	14.53
11.00	14.93
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.93
7.00	2.56
8.00	2.00
9.00	1.35
10.00	0.47
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
78.15

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
85.05

>  <maximal_proj_radius>
7.62

>  <minimal_proj_area>
38.50

>  <minimal_proj_radius>
4.05

$$$$
5281810
  Mrv0541 05091614242D          

 33 36  0  0  1  0            999 V2000
    4.2365    0.9175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -0.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -2.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   -3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075    0.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4029   -1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602   -2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -3.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2891   -2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 28  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000890

>  <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6.8.14.17.19-20.22-24.26-29H.7H2.1H3/t14-.17-.19+.20-.22-/m1/s1

>  <INCHI_KEY>
InChIKey=CNOURESJATUGPN-UDEBZQQRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.0701747925636

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
462.116211546

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H22O11

>  <JCHEM_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <ALOGPS_LOGP>
0.62

>  <JCHEM_LOGP>
0.6511330306666674

>  <ALOGPS_LOGS>
-2.71

>  <JCHEM_MASS>
462.4035

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.317276944444936

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.70364160243674

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981798

>  <JCHEM_POLAR_SURFACE_AREA>
175.37

>  <JCHEM_REFRACTIVITY>
110.29050000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.07e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

>  <IUPAC_name>
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

>  <mass>
462.40

>  <empirical_formula>
C22H22O11

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
238.41

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
6

>  <logP>
0.65

>  <topological_PSA>
175.37

>  <molecular_polarizability>
43.40

>  <molecular_polarizability_avg>
45.07

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	0.65
1.00	0.65
2.00	0.65
3.00	0.65
4.00	0.65
5.00	0.65
6.00	0.65
7.00	0.64
8.00	0.57
9.00	0.06
10.00	-1.35
11.00	-2.88
12.00	-3.70
13.00	-4.64
14.00	-6.37

>  <Balaba_index>
1.40

>  <Harary_index>
140.48

>  <hyper_Wiener_index>
14556

>  <Platt_index>
106

>  <Randic_index>
15.76

>  <Szeged_index>
5608

>  <Wiener_index>
3196

>  <Wiener_polarity>
63

>  <vdwaals_surface_area>
578.86

>  <Accessible_Surface_Area>
615.33

>  <ASA_positive>
420.09

>  <ASA_negative>
195.24

>  <ASA_hydrophobic>
381.38

>  <ASA_polar>
233.95

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.25
9.00	-1.13
10.00	-1.86
11.00	-2.05
12.00	-2.47
13.00	-3.38
14.00	-4.29

>  <isoelectric_point>
2.87

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.00
2.00	22.00
3.00	22.00
4.00	22.00
5.00	22.00
6.00	22.00
7.00	22.02
8.00	22.18
9.00	22.99
10.00	23.82
11.00	24.04
12.00	24.42
13.00	25.29
14.00	26.19

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	5.98
8.00	5.82
9.00	5.01
10.00	4.18
11.00	3.96
12.00	3.58
13.00	2.71
14.00	1.81

>  <refractivity>
110.29

>  <resonant_structures>
200

>  <number_of_bonds>
58

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
17

>  <chain_bonds>
13

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
55

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;1;0;0;0;0;1;1;1;1;1;0;1;1;1;2;2;1;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
119.77

>  <maximal_proj_radius>
9.63

>  <minimal_proj_area>
53.66

>  <minimal_proj_radius>
4.87

$$$$
PE000891
  Mrv0541 05091614252D          

 24 26  0  0  0  0            999 V2000
   -1.7847    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000891

>  <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-8-3-4-9(11(18)5-8)10-7-24-17-14(15(10)21)12(19)6-13(20)16(17)23-2/h3-7.18-20H.1-2H3

>  <INCHI_KEY>
InChIKey=NMTDSSMVJNLVNU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.435830564063416

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
330.073952802

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H14O7

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.00

>  <JCHEM_LOGP>
2.761529858333333

>  <ALOGPS_LOGS>
-3.68

>  <JCHEM_MASS>
330.2889

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.566694600583292

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.110621248395931

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.5314517712717

>  <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

>  <JCHEM_REFRACTIVITY>
84.60930000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
6.86e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one

>  <IUPAC_name>
5.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxy-4H-chromen-4-one

>  <mass>
330.29

>  <empirical_formula>
C17H14O7

>  <atomic_composition_%w>
C (61.82%) - H (4.27%) - O (33.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
119.96

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.76

>  <topological_PSA>
105.45

>  <molecular_polarizability>
32.20

>  <molecular_polarizability_avg>
32.46

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC=C(C(O)=C1)C1=COC2=C(OC)C(O)=CC(O)=C2C1=O

>  <logD>
0.00	2.76
1.00	2.76
2.00	2.76
3.00	2.76
4.00	2.76
5.00	2.76
6.00	2.73
7.00	2.51
8.00	1.75
9.00	0.47
10.00	-1.03
11.00	-2.46
12.00	-3.32
13.00	-3.57
14.00	-3.61

>  <Balaba_index>
1.59

>  <Harary_index>
89.58

>  <hyper_Wiener_index>
4514

>  <Platt_index>
76

>  <Randic_index>
11.47

>  <Szeged_index>
2321

>  <Wiener_index>
1277

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
420.32

>  <Accessible_Surface_Area>
532.61

>  <ASA_positive>
390.52

>  <ASA_negative>
142.08

>  <ASA_hydrophobic>
366.95

>  <ASA_polar>
165.66

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.47
8.00	-1.12
9.00	-1.86
10.00	-2.57
11.00	-2.94
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.30

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.01
6.00	14.07
7.00	14.46
8.00	15.11
9.00	15.85
10.00	16.57
11.00	16.93
12.00	16.99
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.93
7.00	2.54
8.00	1.89
9.00	1.15
10.00	0.43
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
84.61

>  <resonant_structures>
200

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
17

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;2;2;1;0;0;1;1;1;1;1;1;1;1;1;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
89.90

>  <maximal_proj_radius>
8.11

>  <minimal_proj_area>
43.70

>  <minimal_proj_radius>
4.38

$$$$
5353911
  Mrv0541 05091614272D          

 22 24  0  0  0  0            999 V2000
    4.9740    0.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -1.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1504   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8601   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000892

>  <SMILES>
COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7.17-19H.1H3

>  <INCHI_KEY>
InChIKey=UYLQOGTYNFVQQX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.558178556912402

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
5.7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.06

>  <JCHEM_LOGP>
2.9192011239999993

>  <ALOGPS_LOGS>
-3.57

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.907479391662042

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.124450809119458

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.82309755176344

>  <JCHEM_POLAR_SURFACE_AREA>
96.22

>  <JCHEM_REFRACTIVITY>
78.14610000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
8.08e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
psi-tectorigenin

>  <IUPAC_name>
5.7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
108.11

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
2.92

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.65

>  <molecular_polarizability_avg>
29.56

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C2OC=C(C(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1

>  <logD>
0.00	2.92
1.00	2.92
2.00	2.92
3.00	2.92
4.00	2.92
5.00	2.92
6.00	2.89
7.00	2.68
8.00	1.97
9.00	0.87
10.00	-0.56
11.00	-2.15
12.00	-3.17
13.00	-3.46
14.00	-3.50

>  <Balaba_index>
1.72

>  <Harary_index>
78.99

>  <hyper_Wiener_index>
3322

>  <Platt_index>
70

>  <Randic_index>
10.52

>  <Szeged_index>
1862

>  <Wiener_index>
1000

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
372.94

>  <Accessible_Surface_Area>
473.71

>  <ASA_positive>
310.76

>  <ASA_negative>
162.95

>  <ASA_hydrophobic>
311.18

>  <ASA_polar>
162.53

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.44
8.00	-1.01
9.00	-1.68
10.00	-2.53
11.00	-2.93
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <isoelectric_point>
1.07

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.01
6.00	12.07
7.00	12.44
8.00	13.00
9.00	13.64
10.00	14.52
11.00	14.93
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.93
7.00	2.56
8.00	2.00
9.00	1.36
10.00	0.48
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
78.15

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;2;1;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
88.50

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
38.77

>  <minimal_proj_radius>
4.50

$$$$
PE000893
  Mrv0541 05091614282D          

 36 39  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966    0.9605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4966    0.1355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7822   -0.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0677    0.1355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0677    0.9605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    0.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2111    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2381    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    0.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
  3 18  1  0  0  0  0
 24 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  7 31  1  1  0  0  0
 20 32  1  6  0  0  0
 21 33  1  1  0  0  0
 22 34  1  6  0  0  0
 23 35  1  1  0  0  0
 24 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000893

>  <SMILES>
[H][C@@]1(COC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6.8.12.16-19.21-25H.7.9H2.(H.26.27)/t12-.16+.17+.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=XDPLKWRSVXUQBN-LVEHSUOCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.57055560503496

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
418.126382302

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.20

>  <JCHEM_LOGP>
1.2438843219999989

>  <ALOGPS_LOGS>
-2.73

>  <JCHEM_MASS>
418.394

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
10.152258171525547

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0136414233980537

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697162347

>  <JCHEM_POLAR_SURFACE_AREA>
145.91

>  <JCHEM_REFRACTIVITY>
100.97199999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.83e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(3S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylic acid

>  <mass>
418.39

>  <empirical_formula>
C21H22O9

>  <atomic_composition_%w>
C (60.28%) - H (5.3%) - O (34.42%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
184.20

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
1.24

>  <topological_PSA>
145.91

>  <molecular_polarizability>
40.07

>  <molecular_polarizability_avg>
41.57

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(COC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C2C1)C1=CC=C(O)C=C1

>  <logD>
0.00	1.24
1.00	1.24
2.00	1.20
3.00	0.95
4.00	0.22
5.00	-0.73
6.00	-1.63
7.00	-2.16
8.00	-2.27
9.00	-2.31
10.00	-2.52
11.00	-3.20
12.00	-4.21
13.00	-5.45
14.00	-7.14

>  <Balaba_index>
1.17

>  <Harary_index>
118.54

>  <hyper_Wiener_index>
13009

>  <Platt_index>
132

>  <Randic_index>
16.40

>  <Szeged_index>
4783

>  <Wiener_index>
2710

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
545.63

>  <Accessible_Surface_Area>
543.43

>  <ASA_positive>
363.15

>  <ASA_negative>
180.28

>  <ASA_hydrophobic>
345.05

>  <ASA_polar>
198.38

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.09
3.00	-0.49
4.00	-0.91
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.07
10.00	-1.42
11.00	-1.94
12.00	-2.43
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.09
3.00	18.49
4.00	18.91
5.00	18.99
6.00	19.00
7.00	19.00
8.00	19.01
9.00	19.07
10.00	19.42
11.00	19.93
12.00	20.40
13.00	21.22
14.00	21.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.91
3.00	4.51
4.00	4.09
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.93
10.00	3.58
11.00	3.07
12.00	2.60
13.00	1.78
14.00	1.02

>  <refractivity>
100.97

>  <resonant_structures>
3

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
103.43

>  <maximal_proj_radius>
9.41

>  <minimal_proj_area>
52.62

>  <minimal_proj_radius>
4.78

$$$$
PE000894
  Mrv0541 05091614292D          

 36 39  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770   -3.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7915   -3.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7915   -2.7520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0770   -2.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5060   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -3.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -4.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -4.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -4.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330   -3.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -1.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -1.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 24 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 22 26  1  1  0  0  0
 21 27  1  6  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  7 31  1  1  0  0  0
 20 32  1  6  0  0  0
 21 33  1  1  0  0  0
 22 34  1  6  0  0  0
 23 35  1  1  0  0  0
 24 36  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000894

>  <SMILES>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-13-4-1-11-7-12(9-28-15(11)8-13)10-2-5-14(6-3-10)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6.8.12.16-19.21-25H.7.9H2.(H.26.27)/t12-.16+.17+.18-.19+.21-/m1/s1

>  <INCHI_KEY>
InChIKey=VIKIIYUHWNDRNI-LVEHSUOCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.208127856512085

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
418.126382302

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C21H22O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.19

>  <JCHEM_LOGP>
1.2438843219999989

>  <ALOGPS_LOGS>
-2.76

>  <JCHEM_MASS>
418.394

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.784875016671304

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2656445776540726

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761377061

>  <JCHEM_POLAR_SURFACE_AREA>
145.91

>  <JCHEM_REFRACTIVITY>
100.97199999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.27e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]phenoxy}oxane-2-carboxylic acid

>  <mass>
418.39

>  <empirical_formula>
C21H22O9

>  <atomic_composition_%w>
C (60.28%) - H (5.3%) - O (34.42%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
187.63

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
1.24

>  <topological_PSA>
145.91

>  <molecular_polarizability>
40.07

>  <molecular_polarizability_avg>
41.21

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

>  <logD>
0.00	1.24
1.00	1.24
2.00	1.22
3.00	1.06
4.00	0.44
5.00	-0.49
6.00	-1.43
7.00	-2.08
8.00	-2.27
9.00	-2.35
10.00	-2.70
11.00	-3.51
12.00	-4.43
13.00	-5.49
14.00	-7.13

>  <Balaba_index>
1.14

>  <Harary_index>
117.88

>  <hyper_Wiener_index>
13461

>  <Platt_index>
132

>  <Randic_index>
16.40

>  <Szeged_index>
4759

>  <Wiener_index>
2758

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
545.73

>  <Accessible_Surface_Area>
543.44

>  <ASA_positive>
356.43

>  <ASA_negative>
187.00

>  <ASA_hydrophobic>
342.39

>  <ASA_polar>
201.05

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.84
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.02
9.00	-1.14
10.00	-1.63
11.00	-2.01
12.00	-2.44
13.00	-3.30
14.00	-4.05

>  <isoelectric_point>
0.02

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.05
3.00	18.35
4.00	18.84
5.00	18.98
6.00	19.00
7.00	19.00
8.00	19.02
9.00	19.14
10.00	19.63
11.00	20.00
12.00	20.40
13.00	21.23
14.00	21.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.95
3.00	4.65
4.00	4.16
5.00	4.02
6.00	4.00
7.00	4.00
8.00	3.98
9.00	3.86
10.00	3.37
11.00	3.00
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
100.97

>  <resonant_structures>
3

>  <number_of_bonds>
55

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
23

>  <number_of_atoms>
52

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
106.76

>  <maximal_proj_radius>
8.92

>  <minimal_proj_area>
52.28

>  <minimal_proj_radius>
4.86

$$$$
5466139
  Mrv0541 05091614302D          

 20 22  0  0  0  0            999 V2000
    5.6654   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000895

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2O)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7.16-17.19H

>  <INCHI_KEY>
InChIKey=BMZFZTMWBCFKSS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.658352745085285

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
270.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O5

>  <JCHEM_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <ALOGPS_LOGP>
3.09

>  <JCHEM_LOGP>
2.4268723896666664

>  <ALOGPS_LOGS>
-3.32

>  <JCHEM_MASS>
270.2369

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.964902814600421

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.7007541943563504

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.390418761047188

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.68290000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
8-hydroxydaidzein

>  <IUPAC_name>
7.8-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one

>  <mass>
270.24

>  <empirical_formula>
C15H10O5

>  <atomic_composition_%w>
C (66.67%) - H (3.73%) - O (29.6%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.82

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.43

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.11

>  <molecular_polarizability_avg>
26.66

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=C(O)C(O)=CC=C2C1=O

>  <logD>
0.00	2.43
1.00	2.43
2.00	2.43
3.00	2.43
4.00	2.43
5.00	2.42
6.00	2.35
7.00	1.95
8.00	1.13
9.00	0.21
10.00	-0.71
11.00	-1.53
12.00	-2.07
13.00	-2.78
14.00	-3.56

>  <Balaba_index>
1.50

>  <Harary_index>
68.21

>  <hyper_Wiener_index>
2548

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
325.42

>  <Accessible_Surface_Area>
414.11

>  <ASA_positive>
247.43

>  <ASA_negative>
166.68

>  <ASA_hydrophobic>
257.24

>  <ASA_polar>
156.87

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.17
7.00	-0.68
8.00	-1.05
9.00	-1.52
10.00	-1.92
11.00	-2.06
12.00	-2.44
13.00	-2.89
14.00	-2.99

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.02
6.00	10.17
7.00	10.68
8.00	11.05
9.00	11.52
10.00	11.92
11.00	12.06
12.00	12.42
13.00	12.88
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.98
6.00	2.83
7.00	2.32
8.00	1.95
9.00	1.48
10.00	1.08
11.00	0.94
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
71.68

>  <resonant_structures>
200

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
30

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.28

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
34.97

>  <minimal_proj_radius>
3.86

$$$$
PE000900
  Mrv0541 05091614322D          

 21 23  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -2.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000900

>  <SMILES>
OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-5.9.16-19H.6H2

>  <INCHI_KEY>
InChIKey=DYLLIDCIKLUGBZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.435637457552936

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
288.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.10

>  <JCHEM_LOGP>
2.424092792333333

>  <ALOGPS_LOGS>
-2.93

>  <JCHEM_MASS>
288.2522

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.259521470730995

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.887456374209511

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.864852123346309

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.65740000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
3.35e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
288.25

>  <empirical_formula>
C15H12O6

>  <atomic_composition_%w>
C (62.5%) - H (4.2%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
97.79

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.42

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.94

>  <molecular_polarizability_avg>
27.44

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.42
1.00	2.42
2.00	2.42
3.00	2.42
4.00	2.42
5.00	2.42
6.00	2.42
7.00	2.37
8.00	2.05
9.00	1.14
10.00	-0.28
11.00	-1.81
12.00	-3.18
13.00	-4.27
14.00	-5.24

>  <Balaba_index>
1.47

>  <Harary_index>
73.59

>  <hyper_Wiener_index>
2894

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1662

>  <Wiener_index>
888

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
361.20

>  <Accessible_Surface_Area>
415.51

>  <ASA_positive>
282.88

>  <ASA_negative>
132.63

>  <ASA_hydrophobic>
230.67

>  <ASA_polar>
184.84

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.62
9.00	-1.31
10.00	-2.01
11.00	-2.67
12.00	-3.21
13.00	-3.78
14.00	-3.97

>  <isoelectric_point>
2.01

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.01
7.00	12.12
8.00	12.61
9.00	13.30
10.00	14.03
11.00	14.70
12.00	15.12
13.00	15.66
14.00	15.95

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	3.99
7.00	3.88
8.00	3.39
9.00	2.70
10.00	1.97
11.00	1.30
12.00	0.88
13.00	0.34
14.00	0.05

>  <refractivity>
73.66

>  <resonant_structures>
5

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
69.85

>  <maximal_proj_radius>
6.50

>  <minimal_proj_area>
44.93

>  <minimal_proj_radius>
4.93

$$$$
PE000901
  Mrv0541 05091614332D          

 21 23  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000901

>  <SMILES>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(O)C(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-16-7-10(3-5-14(16)18)12-6-11-2-4-13(17)8-15(11)20-9-12/h2-5.7-8.12.17-18H.6.9H2.1H3/t12-/m1/s1

>  <INCHI_KEY>
InChIKey=BMADVHDZKAZTNF-GFCCVEGCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.084399935120363

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
272.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O4

>  <JCHEM_IUPAC>
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.97

>  <JCHEM_LOGP>
3.0340066116666664

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
272.2958

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.298070019479178

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.626404427026676

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.572248850864139

>  <JCHEM_POLAR_SURFACE_AREA>
58.92

>  <JCHEM_REFRACTIVITY>
75.42340000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.66e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
272.30

>  <empirical_formula>
C16H16O4

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
74.01

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.03

>  <topological_PSA>
58.92

>  <molecular_polarizability>
28.97

>  <molecular_polarizability_avg>
29.08

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC(OC)=C(O)C=C1

>  <logD>
0.00	3.03
1.00	3.03
2.00	3.03
3.00	3.03
4.00	3.03
5.00	3.03
6.00	3.03
7.00	3.03
8.00	3.02
9.00	2.94
10.00	2.38
11.00	0.94
12.00	-0.59
13.00	-1.27
14.00	-1.38

>  <Balaba_index>
1.42

>  <Harary_index>
66.73

>  <hyper_Wiener_index>
2814

>  <Platt_index>
68

>  <Randic_index>
10.01

>  <Szeged_index>
1548

>  <Wiener_index>
828

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
391.35

>  <Accessible_Surface_Area>
471.07

>  <ASA_positive>
332.22

>  <ASA_negative>
138.85

>  <ASA_hydrophobic>
365.84

>  <ASA_polar>
105.23

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-1.12
11.00	-1.84
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.51

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.02
9.00	8.21
10.00	9.04
11.00	9.82
12.00	9.98
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.79
10.00	0.96
11.00	0.18
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
75.42

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
78.33

>  <maximal_proj_radius>
7.53

>  <minimal_proj_area>
39.70

>  <minimal_proj_radius>
4.40

$$$$
PE000902
  Mrv0541 05091614342D          

 21 23  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000902

>  <SMILES>
[H][C@@]1(COC2=CC(O)=C(OC)C=C2C1)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5.7-8.12.17-18H.6.9H2.1H3/t12-/m1/s1

>  <INCHI_KEY>
InChIKey=UIGOOLXQMJUBBW-GFCCVEGCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.1342308599289

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
272.104859

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H16O4

>  <JCHEM_IUPAC>
(3S)-3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <ALOGPS_LOGP>
2.97

>  <JCHEM_LOGP>
3.0340066116666664

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
272.2958

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.480815035071176

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.877309637280817

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.558233044995405

>  <JCHEM_POLAR_SURFACE_AREA>
58.92

>  <JCHEM_REFRACTIVITY>
75.42340000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.65e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <IUPAC_name>
(3S)-3-(4-hydroxyphenyl)-6-methoxy-3.4-dihydro-2H-1-benzopyran-7-ol

>  <mass>
272.30

>  <empirical_formula>
C16H16O4

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.63

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
3.03

>  <topological_PSA>
58.92

>  <molecular_polarizability>
28.97

>  <molecular_polarizability_avg>
29.13

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@@]1(COC2=CC(O)=C(OC)C=C2C1)C1=CC=C(O)C=C1

>  <logD>
0.00	3.03
1.00	3.03
2.00	3.03
3.00	3.03
4.00	3.03
5.00	3.03
6.00	3.03
7.00	3.03
8.00	3.03
9.00	2.98
10.00	2.60
11.00	1.30
12.00	-0.33
13.00	-1.20
14.00	-1.37

>  <Balaba_index>
1.43

>  <Harary_index>
66.73

>  <hyper_Wiener_index>
2814

>  <Platt_index>
68

>  <Randic_index>
10.01

>  <Szeged_index>
1556

>  <Wiener_index>
828

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
390.99

>  <Accessible_Surface_Area>
470.74

>  <ASA_positive>
337.02

>  <ASA_negative>
133.73

>  <ASA_hydrophobic>
364.70

>  <ASA_polar>
106.04

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.18
10.00	-0.96
11.00	-1.79
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.71

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.01
9.00	8.12
10.00	8.80
11.00	9.74
12.00	9.97
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.88
10.00	1.20
11.00	0.26
12.00	0.03
13.00	0.00
14.00	0.00

>  <refractivity>
75.42

>  <resonant_structures>
1

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
80.49

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
37.26

>  <minimal_proj_radius>
4.03

$$$$
PE000903
  Mrv0541 05091614352D          

 21 23  0  0  0  0            999 V2000
    4.5012   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000903

>  <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6.16-19H

>  <INCHI_KEY>
InChIKey=IOYHCQBYQJQBSK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.53209482020776

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
286.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H10O6

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <ALOGPS_LOGP>
2.64

>  <JCHEM_LOGP>
2.773307068

>  <ALOGPS_LOGS>
-3.31

>  <JCHEM_MASS>
286.2363

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.58096078715371

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.604244293063947

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.179055343026602

>  <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

>  <JCHEM_REFRACTIVITY>
73.6638

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.40e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
orobol

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-5.7-dihydroxy-4H-chromen-4-one

>  <mass>
286.24

>  <empirical_formula>
C15H10O6

>  <atomic_composition_%w>
C (62.94%) - H (3.52%) - O (33.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
95.79

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
2.77

>  <topological_PSA>
107.22

>  <molecular_polarizability>
27.75

>  <molecular_polarizability_avg>
27.53

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC(O)=C2C(OC=C(C2=O)C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.77
1.00	2.77
2.00	2.77
3.00	2.77
4.00	2.77
5.00	2.76
6.00	2.68
7.00	2.23
8.00	1.33
9.00	0.16
10.00	-1.41
11.00	-2.90
12.00	-3.74
13.00	-4.51
14.00	-5.32

>  <Balaba_index>
1.47

>  <Harary_index>
73.59

>  <hyper_Wiener_index>
2894

>  <Platt_index>
68

>  <Randic_index>
9.97

>  <Szeged_index>
1662

>  <Wiener_index>
888

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
335.91

>  <Accessible_Surface_Area>
420.38

>  <ASA_positive>
273.49

>  <ASA_negative>
146.89

>  <ASA_hydrophobic>
226.71

>  <ASA_polar>
193.67

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.02
6.00	-0.20
7.00	-0.74
8.00	-1.20
9.00	-2.00
10.00	-2.78
11.00	-3.08
12.00	-3.56
13.00	-3.93
14.00	-3.99

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.02
6.00	12.20
7.00	12.74
8.00	13.19
9.00	14.02
10.00	14.80
11.00	15.04
12.00	15.42
13.00	15.88
14.00	15.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.98
6.00	3.80
7.00	3.26
8.00	2.81
9.00	1.98
10.00	1.20
11.00	0.96
12.00	0.58
13.00	0.12
14.00	0.01

>  <refractivity>
73.66

>  <resonant_structures>
200

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;1;1;1;1;1;1;2;1;1;0;1;1;0;2;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
79.48

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
34.41

>  <minimal_proj_radius>
3.91

$$$$
PE000904
  Mrv0541 05091614362D          

 20 22  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000904

>  <SMILES>
OC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-6.11.16-18H.7H2

>  <INCHI_KEY>
InChIKey=NIUUFTCRUDJDHY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.61230255584482

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.42

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.10

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.272930214374874

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.769406510351612

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.9060043943283045

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
71.6765

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.15e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
90.53

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.61

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C2C(=O)C(COC2=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.01
8.00	1.64
9.00	0.69
10.00	-0.61
11.00	-1.67
12.00	-2.23
13.00	-2.72
14.00	-3.53

>  <Balaba_index>
1.49

>  <Harary_index>
67.96

>  <hyper_Wiener_index>
2574

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
350.76

>  <Accessible_Surface_Area>
411.48

>  <ASA_positive>
283.41

>  <ASA_negative>
128.07

>  <ASA_hydrophobic>
257.93

>  <ASA_polar>
153.55

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.68
9.00	-1.30
10.00	-1.84
11.00	-2.02
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <isoelectric_point>
1.43

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.15
8.00	10.67
9.00	11.30
10.00	11.84
11.00	12.00
12.00	12.16
13.00	12.66
14.00	12.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.85
8.00	2.33
9.00	1.70
10.00	1.16
11.00	1.00
12.00	0.84
13.00	0.34
14.00	0.05

>  <refractivity>
71.68

>  <resonant_structures>
4

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
68.87

>  <maximal_proj_radius>
6.49

>  <minimal_proj_area>
42.96

>  <minimal_proj_radius>
4.71

$$$$
PE000905
  Mrv0541 05091614362D          

 20 22  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153   -0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000905

>  <SMILES>
OC1=CC=C(C=C1)C1COC2=CC(O)=C(O)C=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-6.11.16-18H.7H2

>  <INCHI_KEY>
InChIKey=ZAIJTQZQMCNJHG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.771990209272605

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
6.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.47

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.13

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.50235864661262

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.868258143975199

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.891092976520586

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
71.6765

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.03e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
6.7-dihydroxy-3-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
6.7-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
83.68

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.77

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1COC2=CC(O)=C(O)C=C2C1=O

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.02
8.00	1.70
9.00	0.85
10.00	-0.36
11.00	-1.46
12.00	-2.27
13.00	-3.04
14.00	-3.88

>  <Balaba_index>
1.49

>  <Harary_index>
67.99

>  <hyper_Wiener_index>
2568

>  <Platt_index>
64

>  <Randic_index>
9.56

>  <Szeged_index>
1501

>  <Wiener_index>
792

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
350.78

>  <Accessible_Surface_Area>
412.41

>  <ASA_positive>
269.64

>  <ASA_negative>
142.77

>  <ASA_hydrophobic>
256.05

>  <ASA_polar>
156.35

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.12
8.00	-0.61
9.00	-1.18
10.00	-1.76
11.00	-2.02
12.00	-2.35
13.00	-2.85
14.00	-2.98

>  <isoelectric_point>
1.49

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.12
8.00	10.60
9.00	11.17
10.00	11.76
11.00	12.02
12.00	12.35
13.00	12.84
14.00	12.98

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.88
8.00	2.40
9.00	1.83
10.00	1.24
11.00	0.98
12.00	0.65
13.00	0.16
14.00	0.02

>  <refractivity>
71.68

>  <resonant_structures>
6

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
68.03

>  <maximal_proj_radius>
6.55

>  <minimal_proj_area>
42.86

>  <minimal_proj_radius>
4.60

$$$$
PE000906
  Mrv0541 05091614372D          

 20 22  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
  4 19  1  0  0  0  0
  7 20  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000906

>  <SMILES>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4.6-7.11.16-18H.5.8H2/t11-/m1/s1

>  <INCHI_KEY>
InChIKey=BXUZHRKORIBRMQ-LLVKDONJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.119801081254028

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
258.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O4

>  <JCHEM_IUPAC>
4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]benzene-1.2-diol

>  <ALOGPS_LOGP>
2.24

>  <JCHEM_LOGP>
2.888112555666666

>  <ALOGPS_LOGS>
-3.51

>  <JCHEM_MASS>
258.2693

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.938163385318196

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.256566306078268

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.855541079431979

>  <JCHEM_POLAR_SURFACE_AREA>
69.92

>  <JCHEM_REFRACTIVITY>
70.9411

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.97e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]benzene-1.2-diol

>  <IUPAC_name>
4-[(3S)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-3-yl]benzene-1.2-diol

>  <mass>
258.27

>  <empirical_formula>
C15H14O4

>  <atomic_composition_%w>
C (69.76%) - H (5.46%) - O (24.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
57.33

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.89

>  <topological_PSA>
69.92

>  <molecular_polarizability>
27.06

>  <molecular_polarizability_avg>
27.12

>  <rotatable_bonds>
1

>  <SMILES_format>
[H][C@@]1(COC2=CC(O)=CC=C2C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.89
1.00	2.89
2.00	2.89
3.00	2.89
4.00	2.89
5.00	2.89
6.00	2.89
7.00	2.89
8.00	2.86
9.00	2.68
10.00	1.79
11.00	0.18
12.00	-1.14
13.00	-1.86
14.00	-2.68

>  <Balaba_index>
1.49

>  <Harary_index>
62.13

>  <hyper_Wiener_index>
2357

>  <Platt_index>
66

>  <Randic_index>
9.48

>  <Szeged_index>
1368

>  <Wiener_index>
716

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
353.84

>  <Accessible_Surface_Area>
419.72

>  <ASA_positive>
271.73

>  <ASA_negative>
147.99

>  <ASA_hydrophobic>
286.08

>  <ASA_polar>
133.64

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.46
10.00	-1.39
11.00	-1.93
12.00	-2.18
13.00	-2.71
14.00	-2.96

>  <isoelectric_point>
2.15

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.05
9.00	8.42
10.00	9.42
11.00	9.93
12.00	10.12
13.00	10.59
14.00	10.93

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.58
10.00	1.58
11.00	1.07
12.00	0.88
13.00	0.41
14.00	0.07

>  <refractivity>
70.94

>  <resonant_structures>
1

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
73.70

>  <maximal_proj_radius>
7.47

>  <minimal_proj_area>
34.29

>  <minimal_proj_radius>
3.97

$$$$
PE000907
  Mrv0541 05091614382D          

 21 23  0  0  0  0            999 V2000
    0.9336   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -1.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2191    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770   -1.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532    1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767   -0.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -0.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7  6  1  6  0  0  0
 16 19  1  6  0  0  0
  7 20  1  1  0  0  0
 16 21  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000907

>  <SMILES>
[H][C@@]1(O)C2=CC=C(O)C=C2OC[C@]1([H])C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7.13.15-18H.8H2/t13-.15-/m1/s1

>  <INCHI_KEY>
InChIKey=YOSDNAMJVOLJKI-UKRRQHHQSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.891012997657782

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
258.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H14O4

>  <JCHEM_IUPAC>
(3S.4S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4.7-diol

>  <ALOGPS_LOGP>
1.82

>  <JCHEM_LOGP>
2.0024235373333337

>  <ALOGPS_LOGS>
-3.15

>  <JCHEM_MASS>
258.2693

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.110935583559284

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.32215650280372

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.3011826075856723

>  <JCHEM_POLAR_SURFACE_AREA>
69.92

>  <JCHEM_REFRACTIVITY>
70.3769

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.82e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S.4S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4.7-diol

>  <IUPAC_name>
(3S.4S)-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4.7-diol

>  <mass>
258.27

>  <empirical_formula>
C15H14O4

>  <atomic_composition_%w>
C (69.76%) - H (5.46%) - O (24.78%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.44

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.00

>  <topological_PSA>
69.92

>  <molecular_polarizability>
27.14

>  <molecular_polarizability_avg>
26.89

>  <rotatable_bonds>
1

>  <SMILES_format>
[H][C@@]1(O)C2=CC=C(O)C=C2OC[C@]1([H])C1=CC=C(O)C=C1

>  <logD>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.98
9.00	1.82
10.00	1.04
11.00	-0.50
12.00	-1.86
13.00	-2.40
14.00	-2.72

>  <Balaba_index>
1.54

>  <Harary_index>
62.81

>  <hyper_Wiener_index>
2208

>  <Platt_index>
72

>  <Randic_index>
9.84

>  <Szeged_index>
1328

>  <Wiener_index>
694

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
350.74

>  <Accessible_Surface_Area>
403.15

>  <ASA_positive>
266.25

>  <ASA_negative>
136.90

>  <ASA_hydrophobic>
286.42

>  <ASA_polar>
116.73

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.41
10.00	-1.32
11.00	-1.89
12.00	-2.00
13.00	-2.08
14.00	-2.48

>  <isoelectric_point>
2.98

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.05
9.00	8.36
10.00	9.28
11.00	9.88
12.00	10.00
13.00	10.08
14.00	10.48

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.95
9.00	2.64
10.00	1.72
11.00	1.12
12.00	1.00
13.00	0.92
14.00	0.52

>  <refractivity>
70.38

>  <resonant_structures>
1

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;1;1;1;2;1;1;1;1;2;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
72.07

>  <maximal_proj_radius>
7.50

>  <minimal_proj_area>
33.06

>  <minimal_proj_radius>
3.67

$$$$
PE000908
  Mrv0541 05091614392D          

 22 24  0  0  0  0            999 V2000
    0.3864    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    1.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -1.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -2.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -1.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000908

>  <SMILES>
COC1=CC(O)=C(C=C1)C1(O)COC2=CC(O)=CC=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-10-3-5-12(13(18)7-10)16(20)8-22-14-6-9(17)2-4-11(14)15(16)19/h2-7.17-18.20H.8H2.1H3

>  <INCHI_KEY>
InChIKey=KZBMBIHZXUQFOR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.8896865090789

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
302.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O6

>  <JCHEM_IUPAC>
3.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
1.38

>  <JCHEM_LOGP>
1.6320345069999997

>  <ALOGPS_LOGS>
-2.97

>  <JCHEM_MASS>
302.2788

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.721007492699425

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.676331323744451

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.404413921452179

>  <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

>  <JCHEM_REFRACTIVITY>
77.4048

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.24e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-4-one

>  <IUPAC_name>
3.7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
302.28

>  <empirical_formula>
C16H14O6

>  <atomic_composition_%w>
C (63.57%) - H (4.67%) - O (31.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
134.35

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.63

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.84

>  <molecular_polarizability_avg>
29.89

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C(C=C1)C1(O)COC2=CC(O)=CC=C2C1=O

>  <logD>
0.00	1.63
1.00	1.63
2.00	1.63
3.00	1.63
4.00	1.63
5.00	1.63
6.00	1.62
7.00	1.55
8.00	1.14
9.00	0.28
10.00	-0.76
11.00	-1.83
12.00	-2.97
13.00	-4.04
14.00	-4.97

>  <Balaba_index>
1.73

>  <Harary_index>
79.39

>  <hyper_Wiener_index>
3325

>  <Platt_index>
72

>  <Randic_index>
10.45

>  <Szeged_index>
1828

>  <Wiener_index>
997

>  <Wiener_polarity>
41

>  <vdwaals_surface_area>
400.85

>  <Accessible_Surface_Area>
470.79

>  <ASA_positive>
354.07

>  <ASA_negative>
116.72

>  <ASA_hydrophobic>
329.71

>  <ASA_polar>
141.08

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.18
8.00	-0.70
9.00	-1.12
10.00	-1.68
11.00	-2.14
12.00	-2.70
13.00	-2.96
14.00	-3.00

>  <isoelectric_point>
1.79

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.02
7.00	12.17
8.00	12.69
9.00	13.12
10.00	13.67
11.00	14.14
12.00	14.70
13.00	14.96
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.83
8.00	2.31
9.00	1.88
10.00	1.33
11.00	0.86
12.00	0.30
13.00	0.04
14.00	0.00

>  <refractivity>
77.40

>  <resonant_structures>
4

>  <number_of_bonds>
38

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
36

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;1;1;1;1;2;1;0;0;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
81.75

>  <maximal_proj_radius>
8.03

>  <minimal_proj_area>
40.06

>  <minimal_proj_radius>
4.07

$$$$
5281779
  Mrv0541 05091614402D          

 22 25  0  0  0  0            999 V2000
    5.6930   -1.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400   -1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939    1.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2325    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000909

>  <SMILES>
OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6.17.19H.7H2

>  <INCHI_KEY>
InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.095897544487364

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
298.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H10O6

>  <JCHEM_IUPAC>
9-hydroxy-7-(4-hydroxyphenyl)-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <ALOGPS_LOGP>
2.69

>  <JCHEM_LOGP>
3.0036711789999995

>  <ALOGPS_LOGS>
-3.29

>  <JCHEM_MASS>
298.247

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.258123892586283

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.649837450164254

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.389651421988771

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
75.4689

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.53e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
irilone

>  <IUPAC_name>
9-hydroxy-7-(4-hydroxyphenyl)-2H.8H-[1.3]dioxolo[4.5-g]chromen-8-one

>  <mass>
298.25

>  <empirical_formula>
C16H10O6

>  <atomic_composition_%w>
C (64.43%) - H (3.38%) - O (32.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
98.28

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
3.00

>  <topological_PSA>
85.22

>  <molecular_polarizability>
29.01

>  <molecular_polarizability_avg>
29.10

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1=COC2=CC3=C(OCO3)C(O)=C2C1=O

>  <logD>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.91
9.00	2.36
10.00	0.91
11.00	-0.56
12.00	-1.13
13.00	-1.22
14.00	-1.23

>  <Balaba_index>
1.48

>  <Harary_index>
80.12

>  <hyper_Wiener_index>
3309

>  <Platt_index>
74

>  <Randic_index>
10.65

>  <Szeged_index>
1872

>  <Wiener_index>
995

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
351.89

>  <Accessible_Surface_Area>
449.67

>  <ASA_positive>
278.42

>  <ASA_negative>
171.26

>  <ASA_hydrophobic>
277.26

>  <ASA_polar>
172.42

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.03
8.00	-0.28
9.00	-1.21
10.00	-1.87
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.04

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.02
8.00	12.20
9.00	13.05
10.00	13.83
11.00	13.98
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.98
8.00	1.80
9.00	0.95
10.00	0.17
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
75.47

>  <resonant_structures>
200

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
17

>  <chain_bonds>
4

>  <number_of_ring_bonds>
21

>  <number_of_atoms>
32

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;1;0;0;0;2;2;2;1;2;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
83.79

>  <maximal_proj_radius>
7.86

>  <minimal_proj_area>
35.48

>  <minimal_proj_radius>
4.03

$$$$
439310
  Mrv0541 05091614412D          

 22 24  0  0  1  0            999 V2000
    5.2223    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000910

>  <SMILES>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(OC)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7.13.17-18H.8H2.1H3/t13-/m0/s1

>  <INCHI_KEY>
InChIKey=WQCJOKYOIJVEFN-ZDUSSCGKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.55071282456173

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
286.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H14O5

>  <JCHEM_IUPAC>
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.79

>  <JCHEM_LOGP>
2.2235521700000005

>  <ALOGPS_LOGS>
-3.48

>  <JCHEM_MASS>
286.2794

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.219038661343205

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.767140798974504

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.568658637073049

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
76.15880000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
9.51e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
vestitone

>  <IUPAC_name>
(3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
286.28

>  <empirical_formula>
C16H14O5

>  <atomic_composition_%w>
C (67.13%) - H (4.93%) - O (27.94%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
79.46

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
2.22

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.19

>  <molecular_polarizability_avg>
28.55

>  <rotatable_bonds>
2

>  <SMILES_format>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(OC)C=C1

>  <logD>
0.00	2.22
1.00	2.22
2.00	2.22
3.00	2.22
4.00	2.22
5.00	2.22
6.00	2.22
7.00	2.16
8.00	1.78
9.00	0.82
10.00	-0.51
11.00	-1.56
12.00	-2.03
13.00	-2.12
14.00	-2.15

>  <Balaba_index>
1.43

>  <Harary_index>
72.76

>  <hyper_Wiener_index>
3092

>  <Platt_index>
72

>  <Randic_index>
10.45

>  <Szeged_index>
1692

>  <Wiener_index>
914

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
387.36

>  <Accessible_Surface_Area>
470.32

>  <ASA_positive>
353.59

>  <ASA_negative>
116.73

>  <ASA_hydrophobic>
349.96

>  <ASA_polar>
120.36

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.69
9.00	-1.33
10.00	-1.86
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.04

>  <isoelectric_point>
1.63

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.15
8.00	10.68
9.00	11.33
10.00	11.86
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.85
8.00	1.32
9.00	0.67
10.00	0.14
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
76.16

>  <resonant_structures>
4

>  <number_of_bonds>
37

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
35

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
72.39

>  <maximal_proj_radius>
6.74

>  <minimal_proj_area>
48.26

>  <minimal_proj_radius>
4.41

$$$$
5321142
  Mrv0541 05091614422D          

 23 25  0  0  1  0            999 V2000
    5.2223    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000911

>  <SMILES>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(OC)C=C(OC)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8.14.18H.9H2.1-2H3/t14-/m0/s1

>  <INCHI_KEY>
InChIKey=JOVYBWHPTQRVNZ-AWEZNQCLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.791887991272564

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
300.099773622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H16O5

>  <JCHEM_IUPAC>
(3R)-3-(2.4-dimethoxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.52

>  <JCHEM_LOGP>
2.369446226

>  <ALOGPS_LOGS>
-3.82

>  <JCHEM_MASS>
300.3059

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.364731702165805

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.783375169505194

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.385788814558863

>  <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

>  <JCHEM_REFRACTIVITY>
80.6411

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.52e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(2.4-dimethoxyphenyl)-7-hydroxy-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(3R)-3-(2.4-dimethoxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
300.31

>  <empirical_formula>
C17H16O5

>  <atomic_composition_%w>
C (67.99%) - H (5.37%) - O (26.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
95.86

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
1

>  <logP>
2.37

>  <topological_PSA>
64.99

>  <molecular_polarizability>
31.10

>  <molecular_polarizability_avg>
30.79

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(OC)C=C(OC)C=C1

>  <logD>
0.00	2.37
1.00	2.37
2.00	2.37
3.00	2.37
4.00	2.37
5.00	2.37
6.00	2.36
7.00	2.30
8.00	1.95
9.00	1.17
10.00	0.48
11.00	0.25
12.00	0.20
13.00	0.06
14.00	-0.51

>  <Balaba_index>
1.67

>  <Harary_index>
77.89

>  <hyper_Wiener_index>
3510

>  <Platt_index>
74

>  <Randic_index>
10.99

>  <Szeged_index>
1868

>  <Wiener_index>
1028

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
424.75

>  <Accessible_Surface_Area>
518.31

>  <ASA_positive>
407.20

>  <ASA_negative>
111.11

>  <ASA_hydrophobic>
416.06

>  <ASA_polar>
102.25

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.62
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.04
13.00	-1.30
14.00	-1.81

>  <isoelectric_point>
1.78

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.14
8.00	10.62
9.00	10.94
10.00	10.99
11.00	11.00
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.86
8.00	0.38
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
80.64

>  <resonant_structures>
4

>  <number_of_bonds>
40

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
38

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
82.01

>  <maximal_proj_radius>
7.15

>  <minimal_proj_area>
48.30

>  <minimal_proj_radius>
4.73

$$$$
92775
  Mrv0541 05091614432D          

 20 22  0  0  1  0            999 V2000
    5.2223   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347   -0.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5079    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6743   -0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219    0.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000912

>  <SMILES>
OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6.14.16-17.19H.7H2/t14-/m0/s1

>  <INCHI_KEY>
InChIKey=MJBPUQUGJNAPAZ-AWEZNQCLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.451755292076417

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
(2S)-2-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
2.185108050333333

>  <ALOGPS_LOGS>
-3.16

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.228785081185144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.7815622179288795

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.939956994363949

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
71.28980000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.88e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
butin

>  <IUPAC_name>
(2S)-2-(3.4-dihydroxyphenyl)-7-hydroxy-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
60.43

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.19

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.45

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	2.19
1.00	2.19
2.00	2.19
3.00	2.19
4.00	2.19
5.00	2.18
6.00	2.18
7.00	2.12
8.00	1.75
9.00	0.80
10.00	-0.53
11.00	-1.59
12.00	-2.14
13.00	-2.64
14.00	-3.46

>  <Balaba_index>
1.49

>  <Harary_index>
67.76

>  <hyper_Wiener_index>
2550

>  <Platt_index>
64

>  <Randic_index>
9.54

>  <Szeged_index>
1498

>  <Wiener_index>
793

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
349.19

>  <Accessible_Surface_Area>
406.85

>  <ASA_positive>
276.04

>  <ASA_negative>
130.81

>  <ASA_hydrophobic>
253.38

>  <ASA_polar>
153.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.68
9.00	-1.32
10.00	-1.86
11.00	-2.02
12.00	-2.28
13.00	-2.80
14.00	-3.00

>  <isoelectric_point>
1.42

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.02
7.00	10.14
8.00	10.67
9.00	11.32
10.00	11.86
11.00	12.00
12.00	12.18
13.00	12.68
14.00	12.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.86
8.00	2.33
9.00	1.68
10.00	1.14
11.00	1.00
12.00	0.82
13.00	0.32
14.00	0.05

>  <refractivity>
71.29

>  <resonant_structures>
4

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
69.78

>  <maximal_proj_radius>
5.94

>  <minimal_proj_area>
41.05

>  <minimal_proj_radius>
4.94

$$$$
5318262
  Mrv0541 05091614442D          

 22 24  0  0  0  0            999 V2000
    3.5219    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    2.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    0.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739    2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311    3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000913

>  <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7.17-19H.1H3

>  <INCHI_KEY>
InChIKey=IGHVYQBBZBLNDW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.39837043283923

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
300.063388116

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O6

>  <JCHEM_IUPAC>
4-(3.4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
2.76

>  <JCHEM_LOGP>
2.148190962333333

>  <ALOGPS_LOGS>
-3.74

>  <JCHEM_MASS>
300.2629

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.848931068616356

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.000577575953923

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.900809210949528

>  <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

>  <JCHEM_REFRACTIVITY>
87.50720000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.52e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-(3.4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-one

>  <IUPAC_name>
4-(3.4-dihydroxyphenyl)-6-hydroxy-7-methoxy-2H-chromen-2-one

>  <mass>
300.26

>  <empirical_formula>
C16H12O6

>  <atomic_composition_%w>
C (64%) - H (4.03%) - O (31.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.65

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.15

>  <topological_PSA>
96.22

>  <molecular_polarizability>
29.67

>  <molecular_polarizability_avg>
29.40

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1

>  <logD>
0.00	2.15
1.00	2.15
2.00	2.15
3.00	2.15
4.00	2.15
5.00	2.15
6.00	2.15
7.00	2.14
8.00	2.11
9.00	1.82
10.00	0.78
11.00	-0.80
12.00	-1.97
13.00	-2.75
14.00	-3.61

>  <Balaba_index>
1.73

>  <Harary_index>
78.67

>  <hyper_Wiener_index>
3240

>  <Platt_index>
70

>  <Randic_index>
10.49

>  <Szeged_index>
1845

>  <Wiener_index>
995

>  <Wiener_polarity>
38

>  <vdwaals_surface_area>
373.13

>  <Accessible_Surface_Area>
474.08

>  <ASA_positive>
316.48

>  <ASA_negative>
157.59

>  <ASA_hydrophobic>
285.19

>  <ASA_polar>
188.89

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.62
10.00	-1.50
11.00	-1.98
12.00	-2.37
13.00	-2.86
14.00	-2.98

>  <isoelectric_point>
2.02

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.01
8.00	10.09
9.00	10.60
10.00	11.53
11.00	11.96
12.00	12.23
13.00	12.75
14.00	12.97

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.91
9.00	2.40
10.00	1.47
11.00	1.04
12.00	0.77
13.00	0.25
14.00	0.03

>  <refractivity>
87.51

>  <resonant_structures>
200

>  <number_of_bonds>
36

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
17

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
34

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
84.04

>  <maximal_proj_radius>
7.25

>  <minimal_proj_area>
44.53

>  <minimal_proj_radius>
5.32

$$$$
114829
  Mrv0541 05091614452D          

 19 21  0  0  1  0            999 V2000
    5.6654   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000914

>  <SMILES>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7.14.16-17H.8H2/t14-/m0/s1

>  <INCHI_KEY>
InChIKey=FURUXTVZLHCCNA-AWEZNQCLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.66730764779439

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
256.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O4

>  <JCHEM_IUPAC>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.79

>  <JCHEM_LOGP>
2.4886733719999996

>  <ALOGPS_LOGS>
-3.28

>  <JCHEM_MASS>
256.2534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.480776938340982

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.788865277180083

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.939949525588433

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
69.30890000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
1.33e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-deoxyflavanone

>  <IUPAC_name>
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
256.25

>  <empirical_formula>
C15H12O4

>  <atomic_composition_%w>
C (70.31%) - H (4.72%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
62.79

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.49

>  <topological_PSA>
66.76

>  <molecular_polarizability>
26.66

>  <molecular_polarizability_avg>
25.67

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2

>  <logD>
0.00	2.49
1.00	2.49
2.00	2.49
3.00	2.49
4.00	2.49
5.00	2.49
6.00	2.48
7.00	2.42
8.00	2.07
9.00	1.18
10.00	-0.03
11.00	-1.10
12.00	-1.72
13.00	-1.88
14.00	-1.92

>  <Balaba_index>
1.54

>  <Harary_index>
62.63

>  <hyper_Wiener_index>
2187

>  <Platt_index>
60

>  <Randic_index>
9.13

>  <Szeged_index>
1328

>  <Wiener_index>
694

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
339.58

>  <Accessible_Surface_Area>
404.81

>  <ASA_positive>
267.50

>  <ASA_negative>
137.31

>  <ASA_hydrophobic>
282.80

>  <ASA_polar>
122.01

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.65
9.00	-1.19
10.00	-1.77
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.03

>  <isoelectric_point>
1.43

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.02
7.00	8.14
8.00	8.65
9.00	9.19
10.00	9.77
11.00	9.97
12.00	10.00
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.86
8.00	1.35
9.00	0.81
10.00	0.23
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
69.31

>  <resonant_structures>
4

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
12

>  <chain_bonds>
4

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
31

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
68.16

>  <maximal_proj_radius>
5.96

>  <minimal_proj_area>
42.29

>  <minimal_proj_radius>
5.03

$$$$
PE000915
  Mrv0541 05091614462D          

 21 23  0  0  0  0            999 V2000
   -3.2705    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 10 20  2  0  0  0  0
 14 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000915

>  <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=C(O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-2-4-10(17)5-3-9/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=HUGUGFBIYQBLCS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.493678933281462

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
2.70

>  <JCHEM_LOGP>
2.451756284

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.883592055682298

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.12517164611968

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.900778860933335

>  <JCHEM_POLAR_SURFACE_AREA>
75.99

>  <JCHEM_REFRACTIVITY>
85.5263

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.83e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
melannin

>  <IUPAC_name>
6-hydroxy-4-(4-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
79.76

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.45

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.03

>  <molecular_polarizability_avg>
28.49

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=C(O)C=C2)=C1

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.45
8.00	2.42
9.00	2.19
10.00	1.21
11.00	-0.39
12.00	-1.56
13.00	-1.89
14.00	-1.93

>  <Balaba_index>
1.48

>  <Harary_index>
73.24

>  <hyper_Wiener_index>
2818

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1652

>  <Wiener_index>
882

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
363.99

>  <Accessible_Surface_Area>
465.64

>  <ASA_positive>
302.37

>  <ASA_negative>
163.28

>  <ASA_hydrophobic>
311.73

>  <ASA_polar>
153.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.55
10.00	-1.45
11.00	-1.92
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.07

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.07
9.00	8.51
10.00	9.48
11.00	9.93
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.93
9.00	1.49
10.00	0.52
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
85.53

>  <resonant_structures>
131

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.29

>  <maximal_proj_radius>
6.99

>  <minimal_proj_area>
45.25

>  <minimal_proj_radius>
5.13

$$$$
5321501
  Mrv0541 05091614472D          

 21 23  0  0  0  0            999 V2000
    4.9740    1.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    1.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165   -2.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000916

>  <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-20-15-8-14-12(6-13(15)18)11(7-16(19)21-14)9-3-2-4-10(17)5-9/h2-8.17-18H.1H3

>  <INCHI_KEY>
InChIKey=MYVNFPJTNYAPDH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.392648067595125

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
284.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O5

>  <JCHEM_IUPAC>
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

>  <ALOGPS_LOGP>
2.86

>  <JCHEM_LOGP>
2.451756284

>  <ALOGPS_LOGS>
-3.75

>  <JCHEM_MASS>
284.2635

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.89280235122893

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.170182665454659

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.9008212207884485

>  <JCHEM_POLAR_SURFACE_AREA>
75.99

>  <JCHEM_REFRACTIVITY>
85.52630000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
5.06e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
stevenin

>  <IUPAC_name>
6-hydroxy-4-(3-hydroxyphenyl)-7-methoxy-2H-chromen-2-one

>  <mass>
284.26

>  <empirical_formula>
C16H12O5

>  <atomic_composition_%w>
C (67.6%) - H (4.25%) - O (28.14%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
70.96

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
2.45

>  <topological_PSA>
75.99

>  <molecular_polarizability>
29.03

>  <molecular_polarizability_avg>
28.39

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=CC=C2)=C1

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.45
3.00	2.45
4.00	2.45
5.00	2.45
6.00	2.45
7.00	2.45
8.00	2.42
9.00	2.21
10.00	1.25
11.00	-0.36
12.00	-1.55
13.00	-1.89
14.00	-1.94

>  <Balaba_index>
1.51

>  <Harary_index>
73.55

>  <hyper_Wiener_index>
2709

>  <Platt_index>
66

>  <Randic_index>
10.08

>  <Szeged_index>
1624

>  <Wiener_index>
868

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
363.13

>  <Accessible_Surface_Area>
466.56

>  <ASA_positive>
303.13

>  <ASA_negative>
163.43

>  <ASA_hydrophobic>
315.39

>  <ASA_polar>
151.17

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.52
10.00	-1.43
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <isoelectric_point>
2.09

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.48
10.00	9.47
11.00	9.93
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.52
10.00	0.53
11.00	0.07
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
85.53

>  <resonant_structures>
79

>  <number_of_bonds>
35

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
17

>  <chain_bonds>
6

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
33

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.79

>  <maximal_proj_radius>
6.79

>  <minimal_proj_area>
42.60

>  <minimal_proj_radius>
5.22

$$$$
24772948
  Mrv0541 05091614482D          

 23 25  0  0  1  0            999 V2000
    5.6654    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000917

>  <SMILES>
COC1=C(O)C(OC)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-7.12.18.20H.8H2.1-2H3

>  <INCHI_KEY>
InChIKey=ILOKNKKFXJKHMB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.65126811904352

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
316.094688244

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H16O6

>  <JCHEM_IUPAC>
7-hydroxy-3-(3-hydroxy-2.4-dimethoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.77

>  <JCHEM_LOGP>
2.065880904333333

>  <ALOGPS_LOGS>
-3.61

>  <JCHEM_MASS>
316.3053

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.278761077748767

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.769258993436572

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.431076042802851

>  <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

>  <JCHEM_REFRACTIVITY>
82.62200000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
7.79e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
violanone

>  <IUPAC_name>
7-hydroxy-3-(3-hydroxy-2.4-dimethoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
316.31

>  <empirical_formula>
C17H16O6

>  <atomic_composition_%w>
C (64.55%) - H (5.1%) - O (30.35%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
115.06

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
2.07

>  <topological_PSA>
85.22

>  <molecular_polarizability>
31.74

>  <molecular_polarizability_avg>
31.65

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C(OC)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

>  <logD>
0.00	2.07
1.00	2.07
2.00	2.07
3.00	2.07
4.00	2.07
5.00	2.07
6.00	2.06
7.00	2.00
8.00	1.63
9.00	0.68
10.00	-0.61
11.00	-1.65
12.00	-2.13
13.00	-2.23
14.00	-2.32

>  <Balaba_index>
1.64

>  <Harary_index>
83.87

>  <hyper_Wiener_index>
3902

>  <Platt_index>
72

>  <Randic_index>
11.06

>  <Szeged_index>
2052

>  <Wiener_index>
1138

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
435.22

>  <Accessible_Surface_Area>
518.44

>  <ASA_positive>
405.38

>  <ASA_negative>
113.06

>  <ASA_hydrophobic>
390.36

>  <ASA_polar>
128.09

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.15
8.00	-0.68
9.00	-1.30
10.00	-1.84
11.00	-1.98
12.00	-2.00
13.00	-2.02
14.00	-2.19

>  <isoelectric_point>
1.74

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.02
7.00	12.15
8.00	12.67
9.00	13.29
10.00	13.84
11.00	13.98
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.98
7.00	1.85
8.00	1.33
9.00	0.71
10.00	0.16
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
82.62

>  <resonant_structures>
4

>  <number_of_bonds>
41

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
39

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
82.79

>  <maximal_proj_radius>
7.22

>  <minimal_proj_area>
50.19

>  <minimal_proj_radius>
4.89

$$$$
638278
  Mrv0541 05091614492D          

 19 20  0  0  0  0            999 V2000
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000918

>  <SMILES>
OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9.16-17.19H/b8-3+

>  <INCHI_KEY>
InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.647214150694083

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
256.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O4

>  <JCHEM_IUPAC>
(2E)-1-(2.4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <ALOGPS_LOGP>
3.04

>  <JCHEM_LOGP>
3.6296293439999996

>  <ALOGPS_LOGS>
-3.67

>  <JCHEM_MASS>
256.2534

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
8.783879156156637

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.752870401712861

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.917849587181597

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
72.81970000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
5.51e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isoliquiritigenin

>  <IUPAC_name>
(2E)-1-(2.4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

>  <mass>
256.25

>  <empirical_formula>
C15H12O4

>  <atomic_composition_%w>
C (70.31%) - H (4.72%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
73.23

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.63

>  <topological_PSA>
77.76

>  <molecular_polarizability>
27.14

>  <molecular_polarizability_avg>
26.65

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1

>  <logD>
0.00	3.63
1.00	3.63
2.00	3.63
3.00	3.63
4.00	3.63
5.00	3.63
6.00	3.62
7.00	3.56
8.00	3.15
9.00	1.90
10.00	-0.19
11.00	-1.99
12.00	-2.75
13.00	-2.88
14.00	-2.89

>  <Balaba_index>
1.53

>  <Harary_index>
58.67

>  <hyper_Wiener_index>
2866

>  <Platt_index>
54

>  <Randic_index>
9.06

>  <Szeged_index>
1162

>  <Wiener_index>
792

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
331.52

>  <Accessible_Surface_Area>
443.88

>  <ASA_positive>
298.51

>  <ASA_negative>
145.37

>  <ASA_hydrophobic>
298.24

>  <ASA_polar>
145.64

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.18
8.00	-0.89
9.00	-2.09
10.00	-2.85
11.00	-2.98
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.02
7.00	8.15
8.00	8.78
9.00	9.88
10.00	10.79
11.00	10.98
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.98
7.00	2.85
8.00	2.22
9.00	1.12
10.00	0.21
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
72.82

>  <resonant_structures>
9

>  <number_of_bonds>
32

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
31

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;1;1;1;0;1;0;0;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
88.65

>  <maximal_proj_radius>
7.85

>  <minimal_proj_area>
31.42

>  <minimal_proj_radius>
4.16

$$$$
442768
  Mrv0541 05091614502D          

 20 22  0  0  0  0            999 V2000
    4.9739    1.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4343    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644   -0.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -1.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644   -2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000919

>  <SMILES>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9.17H.1H3

>  <INCHI_KEY>
InChIKey=AZELSOYQOIUPBZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
27.43554238001362

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
268.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H12O4

>  <JCHEM_IUPAC>
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one

>  <ALOGPS_LOGP>
3.77

>  <JCHEM_LOGP>
2.7553216056666665

>  <ALOGPS_LOGS>
-3.85

>  <JCHEM_MASS>
268.2641

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.764832702864771

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.900790589723797

>  <JCHEM_POLAR_SURFACE_AREA>
55.76

>  <JCHEM_REFRACTIVITY>
83.54540000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.80e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dalbergin

>  <IUPAC_name>
6-hydroxy-7-methoxy-4-phenyl-2H-chromen-2-one

>  <mass>
268.26

>  <empirical_formula>
C16H12O4

>  <atomic_composition_%w>
C (71.64%) - H (4.51%) - O (23.86%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
87.15

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
2.76

>  <topological_PSA>
55.76

>  <molecular_polarizability>
28.40

>  <molecular_polarizability_avg>
27.44

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C2C(OC(=O)C=C2C2=CC=CC=C2)=C1

>  <logD>
0.00	2.76
1.00	2.76
2.00	2.76
3.00	2.76
4.00	2.76
5.00	2.76
6.00	2.76
7.00	2.75
8.00	2.75
9.00	2.69
10.00	2.33
11.00	1.54
12.00	0.85
13.00	0.62
14.00	0.59

>  <Balaba_index>
1.57

>  <Harary_index>
68.45

>  <hyper_Wiener_index>
2293

>  <Platt_index>
62

>  <Randic_index>
9.69

>  <Szeged_index>
1435

>  <Wiener_index>
758

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
352.54

>  <Accessible_Surface_Area>
455.66

>  <ASA_positive>
306.49

>  <ASA_negative>
149.17

>  <ASA_hydrophobic>
345.98

>  <ASA_polar>
109.68

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.15
10.00	-0.63
11.00	-0.95
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.44

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.02
9.00	6.15
10.00	6.63
11.00	6.95
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.85
10.00	0.37
11.00	0.05
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
83.55

>  <resonant_structures>
79

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
17

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
16

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.42

>  <maximal_proj_radius>
6.72

>  <minimal_proj_area>
43.59

>  <minimal_proj_radius>
5.38

$$$$
10019512
  Mrv0541 05091614512D          

 25 27  0  0  1  0            999 V2000
    5.9369    1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8492    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2223    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 15  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  6  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000920

>  <SMILES>
[H][C@@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(OC)C(OC)=C(OC)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-21-14-7-6-11(17(22-2)18(14)23-3)13-9-24-15-8-10(19)4-5-12(15)16(13)20/h4-8.13.19H.9H2.1-3H3/t13-/m1/s1

>  <INCHI_KEY>
InChIKey=IFIRIIBDWLSFFH-CYBMUJFWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.06999071905469

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
330.110338308

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O6

>  <JCHEM_IUPAC>
(3S)-7-hydroxy-3-(2.3.4-trimethoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
1.59

>  <JCHEM_LOGP>
2.2117749603333334

>  <ALOGPS_LOGS>
-3.84

>  <JCHEM_MASS>
330.3319

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.600394828693524

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.783371622458686

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.319781425606828

>  <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

>  <JCHEM_REFRACTIVITY>
87.1043

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.81e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S)-7-hydroxy-3-(2.3.4-trimethoxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
(3S)-7-hydroxy-3-(2.3.4-trimethoxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
330.33

>  <empirical_formula>
C18H18O6

>  <atomic_composition_%w>
C (65.45%) - H (5.49%) - O (29.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.16

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
1

>  <logP>
2.21

>  <topological_PSA>
74.22

>  <molecular_polarizability>
33.64

>  <molecular_polarizability_avg>
34.07

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(OC)C(OC)=C(OC)C=C1

>  <logD>
0.00	2.21
1.00	2.21
2.00	2.21
3.00	2.21
4.00	2.21
5.00	2.21
6.00	2.20
7.00	2.15
8.00	1.79
9.00	1.02
10.00	0.32
11.00	0.09
12.00	0.05
13.00	-0.04
14.00	-0.49

>  <Balaba_index>
1.60

>  <Harary_index>
89.26

>  <hyper_Wiener_index>
4427

>  <Platt_index>
80

>  <Randic_index>
11.96

>  <Szeged_index>
2259

>  <Wiener_index>
1271

>  <Wiener_polarity>
44

>  <vdwaals_surface_area>
472.69

>  <Accessible_Surface_Area>
571.13

>  <ASA_positive>
461.50

>  <ASA_negative>
109.63

>  <ASA_hydrophobic>
463.39

>  <ASA_polar>
107.74

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.14
8.00	-0.62
9.00	-0.94
10.00	-0.99
11.00	-1.00
12.00	-1.02
13.00	-1.20
14.00	-1.72

>  <isoelectric_point>
1.83

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.02
7.00	12.14
8.00	12.62
9.00	12.94
10.00	12.99
11.00	13.00
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.86
8.00	0.38
9.00	0.06
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
87.10

>  <resonant_structures>
4

>  <number_of_bonds>
44

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
42

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;1;2;2;1;1;1;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
92.89

>  <maximal_proj_radius>
8.09

>  <minimal_proj_area>
43.25

>  <minimal_proj_radius>
4.69

$$$$
PE000921
  Mrv0541 05091614522D          

 20 22  0  0  0  0            999 V2000
    1.7861   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000921

>  <SMILES>
OC1=CC=C(C=C1)C1COC2=C(O)C(O)=CC=C2C1=O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-6.11.16-17.19H.7H2

>  <INCHI_KEY>
InChIKey=IPNJSNNLHGSALU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
26.684870801894142

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
272.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H12O5

>  <JCHEM_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <ALOGPS_LOGP>
2.49

>  <JCHEM_LOGP>
2.0776581139999997

>  <ALOGPS_LOGS>
-3.06

>  <JCHEM_MASS>
272.2528

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.505797567820048

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.983205458099653

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.972033092145253

>  <JCHEM_POLAR_SURFACE_AREA>
86.99

>  <JCHEM_REFRACTIVITY>
71.6765

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.38e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
7.8-dihydroxy-3-(4-hydroxyphenyl)-2.3-dihydro-1-benzopyran-4-one

>  <IUPAC_name>
7.8-dihydroxy-3-(4-hydroxyphenyl)-3.4-dihydro-2H-1-benzopyran-4-one

>  <mass>
272.25

>  <empirical_formula>
C15H12O5

>  <atomic_composition_%w>
C (66.17%) - H (4.44%) - O (29.38%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.09

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.08

>  <topological_PSA>
86.99

>  <molecular_polarizability>
27.29

>  <molecular_polarizability_avg>
26.68

>  <rotatable_bonds>
1

>  <SMILES_format>
OC1=CC=C(C=C1)C1COC2=C(O)C(O)=CC=C2C1=O

>  <logD>
0.00	2.08
1.00	2.08
2.00	2.08
3.00	2.08
4.00	2.08
5.00	2.08
6.00	2.07
7.00	2.03
8.00	1.76
9.00	0.95
10.00	-0.30
11.00	-1.45
12.00	-2.23
13.00	-2.92
14.00	-3.76

>  <Balaba_index>
1.50

>  <Harary_index>
68.21

>  <hyper_Wiener_index>
2548

>  <Platt_index>
64

>  <Randic_index>
9.58

>  <Szeged_index>
1500

>  <Wiener_index>
788

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
350.73

>  <Accessible_Surface_Area>
411.38

>  <ASA_positive>
263.40

>  <ASA_negative>
147.98

>  <ASA_hydrophobic>
260.38

>  <ASA_polar>
151.00

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.10
8.00	-0.54
9.00	-1.16
10.00	-1.76
11.00	-2.01
12.00	-2.29
13.00	-2.80
14.00	-2.98

>  <isoelectric_point>
1.50

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.01
7.00	10.09
8.00	10.53
9.00	11.15
10.00	11.76
11.00	12.01
12.00	12.27
13.00	12.79
14.00	12.97

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	2.99
7.00	2.91
8.00	2.47
9.00	1.85
10.00	1.24
11.00	0.99
12.00	0.73
13.00	0.21
14.00	0.03

>  <refractivity>
71.68

>  <resonant_structures>
6

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
5

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
32

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;2;2;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
67.74

>  <maximal_proj_radius>
6.41

>  <minimal_proj_area>
44.53

>  <minimal_proj_radius>
4.23

$$$$
19829
  Mrv0541 05091614532D          

 13 13  0  0  0  0            999 V2000
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000922

>  <SMILES>
COC1=CC(=CC(O)=C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3.9-10H.1H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=KWCCUYSXAYTNKA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.79839362027208

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
184.037173366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O5

>  <JCHEM_IUPAC>
3.4-dihydroxy-5-methoxybenzoic acid

>  <ALOGPS_LOGP>
1.32

>  <JCHEM_LOGP>
0.8660268150000002

>  <ALOGPS_LOGS>
-1.58

>  <JCHEM_MASS>
184.1461

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.586317636220368

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9367666205476275

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.912980276445279

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
43.7392

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.87e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-O-methylgallic acid

>  <IUPAC_name>
3.4-dihydroxy-5-methoxybenzoic acid

>  <mass>
184.15

>  <empirical_formula>
C8H8O5

>  <atomic_composition_%w>
C (52.18%) - H (4.38%) - O (43.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
37.33

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.87

>  <topological_PSA>
86.99

>  <molecular_polarizability>
16.53

>  <molecular_polarizability_avg>
16.80

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C(O)=CC(=C1)C(O)=O

>  <logD>
0.00	0.87
1.00	0.87
2.00	0.86
3.00	0.82
4.00	0.53
5.00	-0.23
6.00	-1.19
7.00	-2.07
8.00	-2.56
9.00	-2.75
10.00	-3.21
11.00	-4.02
12.00	-4.62
13.00	-4.94
14.00	-5.58

>  <Balaba_index>
2.38

>  <Harary_index>
34.50

>  <hyper_Wiener_index>
555

>  <Platt_index>
36

>  <Randic_index>
6.06

>  <Szeged_index>
360

>  <Wiener_index>
236

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
242.98

>  <Accessible_Surface_Area>
355.23

>  <ASA_positive>
238.70

>  <ASA_negative>
116.53

>  <ASA_hydrophobic>
178.92

>  <ASA_polar>
176.30

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.54
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.21
10.00	-1.72
11.00	-1.97
12.00	-2.07
13.00	-2.44
14.00	-2.89

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.10
4.00	10.54
5.00	10.92
6.00	10.99
7.00	11.00
8.00	11.03
9.00	11.21
10.00	11.72
11.00	11.97
12.00	12.05
13.00	12.36
14.00	12.85

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.90
4.00	2.46
5.00	2.08
6.00	2.01
7.00	2.00
8.00	1.97
9.00	1.79
10.00	1.28
11.00	1.03
12.00	0.95
13.00	0.64
14.00	0.15

>  <refractivity>
43.74

>  <resonant_structures>
6

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.11

>  <maximal_proj_radius>
5.41

>  <minimal_proj_area>
30.65

>  <minimal_proj_radius>
4.64

$$$$
78016
  Mrv0541 05091614542D          

 13 13  0  0  0  0            999 V2000
    3.5220    1.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000923

>  <SMILES>
COC1=C(O)C=C(C=C1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3.9-10H.1H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=UBXDWYFLYYJQFR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.796723542340118

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
184.037173366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O5

>  <JCHEM_IUPAC>
3.5-dihydroxy-4-methoxybenzoic acid

>  <ALOGPS_LOGP>
1.32

>  <JCHEM_LOGP>
0.8660268150000002

>  <ALOGPS_LOGS>
-1.57

>  <JCHEM_MASS>
184.1461

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.766838011092101

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9282695444090763

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.857231269035329

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
43.7392

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
4.93e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.5-dihydroxy-4-methoxybenzoic acid

>  <IUPAC_name>
3.5-dihydroxy-4-methoxybenzoic acid

>  <mass>
184.15

>  <empirical_formula>
C8H8O5

>  <atomic_composition_%w>
C (52.18%) - H (4.38%) - O (43.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
36.83

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.87

>  <topological_PSA>
86.99

>  <molecular_polarizability>
16.53

>  <molecular_polarizability_avg>
16.80

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C(O)C=C(C=C1O)C(O)=O

>  <logD>
0.00	0.87
1.00	0.87
2.00	0.86
3.00	0.82
4.00	0.53
5.00	-0.24
6.00	-1.19
7.00	-2.08
8.00	-2.56
9.00	-2.72
10.00	-3.11
11.00	-4.09
12.00	-5.43
13.00	-6.42
14.00	-6.81

>  <Balaba_index>
2.36

>  <Harary_index>
34.47

>  <hyper_Wiener_index>
570

>  <Platt_index>
36

>  <Randic_index>
6.06

>  <Szeged_index>
364

>  <Wiener_index>
238

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
243.05

>  <Accessible_Surface_Area>
353.85

>  <ASA_positive>
239.02

>  <ASA_negative>
114.83

>  <ASA_hydrophobic>
179.03

>  <ASA_polar>
174.81

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.11
4.00	-0.54
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.02
9.00	-1.16
10.00	-1.76
11.00	-2.53
12.00	-2.93
13.00	-2.99
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.11
4.00	10.54
5.00	10.92
6.00	10.99
7.00	11.00
8.00	11.02
9.00	11.15
10.00	11.69
11.00	12.37
12.00	12.88
13.00	12.99
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.89
4.00	2.46
5.00	2.08
6.00	2.01
7.00	2.00
8.00	1.98
9.00	1.85
10.00	1.31
11.00	0.63
12.00	0.12
13.00	0.01
14.00	0.00

>  <refractivity>
43.74

>  <resonant_structures>
5

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
58.82

>  <maximal_proj_radius>
5.72

>  <minimal_proj_area>
29.77

>  <minimal_proj_radius>
3.89

$$$$
PE000924
  Mrv0541 05091614552D          

 14 14  0  0  0  0            999 V2000
   -0.0136    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4425    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000924

>  <SMILES>
COC1=CC(=CC(O)=C1OC)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4.10H.1-2H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=WFIBQVFJXGQICQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.79956282357437

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
198.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O5

>  <JCHEM_IUPAC>
3-hydroxy-4.5-dimethoxybenzoic acid

>  <ALOGPS_LOGP>
1.38

>  <JCHEM_LOGP>
1.0119208709999998

>  <ALOGPS_LOGS>
-1.74

>  <JCHEM_MASS>
198.1727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.995749432981892

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.923463867916618

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.644423500403366

>  <JCHEM_POLAR_SURFACE_AREA>
75.99

>  <JCHEM_REFRACTIVITY>
48.2215

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
3.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4.5-dimethoxybenzoic acid

>  <IUPAC_name>
3-hydroxy-4.5-dimethoxybenzoic acid

>  <mass>
198.17

>  <empirical_formula>
C9H10O5

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
44.96

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.01

>  <topological_PSA>
75.99

>  <molecular_polarizability>
18.41

>  <molecular_polarizability_avg>
18.80

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(=CC(O)=C1OC)C(O)=O

>  <logD>
0.00	1.01
1.00	1.01
2.00	1.01
3.00	0.96
4.00	0.67
5.00	-0.10
6.00	-1.05
7.00	-1.93
8.00	-2.41
9.00	-2.55
10.00	-2.82
11.00	-3.53
12.00	-4.27
13.00	-4.57
14.00	-4.62

>  <Balaba_index>
2.62

>  <Harary_index>
38.52

>  <hyper_Wiener_index>
718

>  <Platt_index>
38

>  <Randic_index>
6.60

>  <Szeged_index>
436

>  <Wiener_index>
291

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
280.02

>  <Accessible_Surface_Area>
404.30

>  <ASA_positive>
295.82

>  <ASA_negative>
108.48

>  <ASA_hydrophobic>
255.08

>  <ASA_polar>
149.23

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.11
4.00	-0.54
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.09
10.00	-1.50
11.00	-1.91
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.11
4.00	10.54
5.00	10.92
6.00	10.99
7.00	11.00
8.00	11.01
9.00	11.09
10.00	11.50
11.00	11.91
12.00	11.99
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.89
4.00	1.46
5.00	1.08
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.91
10.00	0.50
11.00	0.09
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
48.22

>  <resonant_structures>
6

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.26

>  <maximal_proj_radius>
5.78

>  <minimal_proj_area>
35.42

>  <minimal_proj_radius>
4.37

$$$$
5388496
  Mrv0541 05091614562D          

 56 63  0  0  1  0            999 V2000
    5.6786   -2.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   -1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590   -2.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833   -4.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129   -1.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    0.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9716   -1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6082   -0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    3.3502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4104    4.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3273    2.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2794    3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    2.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7365    1.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7332   -0.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    2.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8881   -1.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281   -2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195   -1.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -3.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1438   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    1.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    2.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3102    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0127    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0110    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 27  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 43  1  0  0  0  0
  7 39  1  0  0  0  0
  7 47  1  0  0  0  0
  8 38  1  0  0  0  0
  8 48  1  0  0  0  0
  9 31  2  0  0  0  0
 10 41  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 43  2  0  0  0  0
 15 49  1  0  0  0  0
 16 47  2  0  0  0  0
 17 48  2  0  0  0  0
 18 51  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 29 38  1  0  0  0  0
 30 34  2  0  0  0  0
 30 39  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 47  1  0  0  0  0
 33 36  1  0  0  0  0
 33 41  2  0  0  0  0
 34 37  1  0  0  0  0
 34 48  1  0  0  0  0
 35 36  1  0  0  0  0
 35 50  2  0  0  0  0
 36 49  2  0  0  0  0
 37 40  1  0  0  0  0
 37 45  2  0  0  0  0
 38 44  2  0  0  0  0
 39 46  2  0  0  0  0
 40 42  1  0  0  0  0
 40 51  2  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 42 52  2  0  0  0  0
 45 46  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 54  2  0  0  0  0
 55 56  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000925

>  <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2.8.25-27.34-46.51H.3H2

>  <INCHI_KEY>
InChIKey=IQHIEHIKNWLKFB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
18

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.1010408040641

>  <JCHEM_DONOR_COUNT>
13

>  <JCHEM_EXACT_MASS>
782.060272388

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C34H22O22

>  <JCHEM_IUPAC>
3.4.5.11.12.13.21.22.23.26.27.38.39-tridecahydroxy-9.14.17.29.36-pentaoxaoctacyclo[29.8.0.0^{2.7}.0^{10.15}.0^{19.24}.0^{25.34}.0^{28.33}.0^{32.37}]nonatriaconta-1(39).2(7).3.5.19(24).20.22.25.27.31.33.37-dodecaene-8.18.30.35-tetrone

>  <ALOGPS_LOGP>
2.09

>  <JCHEM_LOGP>
1.500550059333333

>  <ALOGPS_LOGS>
-2.26

>  <JCHEM_MASS>
782.5253

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
5.798003178952075

>  <JCHEM_PKA_STRONGEST_ACIDIC>
5.11836326405451

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.81547093964877

>  <JCHEM_POLAR_SURFACE_AREA>
377.4200000000001

>  <JCHEM_REFRACTIVITY>
176.21679999999986

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
4.32e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5.11.12.13.21.22.23.26.27.38.39-tridecahydroxy-9.14.17.29.36-pentaoxaoctacyclo[29.8.0.0^{2.7}.0^{10.15}.0^{19.24}.0^{25.34}.0^{28.33}.0^{32.37}]nonatriaconta-1(39).2(7).3.5.19(24).20.22.25.27.31.33.37-dodecaene-8.18.30.35-tetrone

>  <IUPAC_name>
3.4.5.11.12.13.21.22.23.26.27.38.39-tridecahydroxy-9.14.17.29.36-pentaoxaoctacyclo[29.8.0.0².?.0¹?.¹?.0¹?.²?.0²?.³?.0²?.³³.0³².³?]nonatriaconta-1(39).2.4.6.19.21.23.25.27.31.33.37-dodecaene-8.18.30.35-tetrone

>  <mass>
782.53

>  <empirical_formula>
C34H22O22

>  <atomic_composition_%w>
C (52.19%) - H (2.83%) - O (44.98%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
261.09

>  <H_bonds_acceptors>
18

>  <H_bonds_donors>
13

>  <logP>
1.50

>  <topological_PSA>
377.42

>  <molecular_polarizability>
70.72

>  <molecular_polarizability_avg>
69.12

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C4C(=O)OC5=C6C(C(=O)OC(C(O)=C3O)=C46)=C(C(O)=C5O)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(O)C1O

>  <logD>
0.00	1.50
1.00	1.50
2.00	1.50
3.00	1.50
4.00	1.47
5.00	1.23
6.00	0.21
7.00	-1.45
8.00	-3.01
9.00	-4.71
10.00	-6.21
11.00	-7.09
12.00	-8.83
13.00	-11.88
14.00	-14.19

>  <Balaba_index>
1.31

>  <Harary_index>
342.65

>  <hyper_Wiener_index>
43716

>  <Platt_index>
202

>  <Randic_index>
26.36

>  <Szeged_index>
25751

>  <Wiener_index>
9938

>  <Wiener_polarity>
132

>  <vdwaals_surface_area>
833.15

>  <Accessible_Surface_Area>
658.07

>  <ASA_positive>
395.31

>  <ASA_negative>
262.76

>  <ASA_hydrophobic>
189.33

>  <ASA_polar>
468.75

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.00
3.00	-0.01
4.00	-0.09
5.00	-0.58
6.00	-1.56
7.00	-2.42
8.00	-3.83
9.00	-4.81
10.00	-5.26
11.00	-6.60
12.00	-9.12
13.00	-11.26
14.00	-12.36

>  <isoelectric_point>
0.81

>  <H_bonds_acceptors_multiplicity>
36

>  <H_bonds_donors_multiplicity>
13

>  <H_bonds_accep_avg_multiplicity>
0.00	36.00
1.00	36.00
2.00	36.00
3.00	36.01
4.00	36.07
5.00	36.53
6.00	37.56
7.00	38.14
8.00	39.06
9.00	39.85
10.00	40.09
11.00	40.80
12.00	42.68
13.00	43.79
14.00	43.98

>  <H_bonds_donor_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	12.99
4.00	12.93
5.00	12.47
6.00	11.44
7.00	10.86
8.00	9.94
9.00	9.15
10.00	8.91
11.00	8.20
12.00	6.32
13.00	5.21
14.00	5.02

>  <refractivity>
176.22

>  <resonant_structures>
200

>  <number_of_bonds>
85

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
31

>  <chain_bonds>
17

>  <number_of_ring_bonds>
46

>  <number_of_atoms>
78

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
28

>  <aromatic_rings>
6

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
6

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
4

>  <hetero_aromatic_rings>
2

>  <chain_atoms>
17

>  <cyclomatic_num>
8

>  <C_rings>
4

>  <atom_in_ring>
39

>  <number_of_rings>
8

>  <atoms_in_rings>
1;1;0;0;0;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;2;1;2;1;1;1;4;4;1;3;2;3;2;2;2;2;2;2;1;2;1;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
7

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
8

>  <hetero_rings>
4

>  <largest_ring_size>
17

>  <largest_ring_system_size>
8

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
8

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
157.59

>  <maximal_proj_radius>
9.67

>  <minimal_proj_area>
78.87

>  <minimal_proj_radius>
6.56

$$$$
151012
  Mrv0541 05091614572D          

 14 14  0  0  0  0            999 V2000
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000926

>  <SMILES>
OC(=O)CNC(=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4.11H.5H2.(H.10.14)(H.12.13)

>  <INCHI_KEY>
InChIKey=ZMHLUFWWWPBTIU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.60269719924023

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
195.053157781

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H9NO4

>  <JCHEM_IUPAC>
2-[(4-hydroxyphenyl)formamido]acetic acid

>  <ALOGPS_LOGP>
0.44

>  <JCHEM_LOGP>
0.2219801626666666

>  <ALOGPS_LOGS>
-1.87

>  <JCHEM_MASS>
195.1721

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.479619853591114

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.238561570133132

>  <JCHEM_PKA_STRONGEST_BASIC>
-1.3873439155223197

>  <JCHEM_POLAR_SURFACE_AREA>
86.63

>  <JCHEM_REFRACTIVITY>
48.098600000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxyphenyl)formamido]acetic acid

>  <IUPAC_name>
2-[(4-hydroxyphenyl)formamido]acetic acid

>  <mass>
195.17

>  <empirical_formula>
C9H9NO4

>  <atomic_composition_%w>
C (55.39%) - H (4.65%) - N (7.18%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
26.96

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.22

>  <topological_PSA>
86.63

>  <molecular_polarizability>
18.07

>  <molecular_polarizability_avg>
18.60

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CNC(=O)C1=CC=C(O)C=C1

>  <logD>
0.00	0.20
1.00	0.22
2.00	0.20
3.00	0.02
4.00	-0.61
5.00	-1.54
6.00	-2.47
7.00	-3.12
8.00	-3.41
9.00	-3.93
10.00	-4.76
11.00	-5.33
12.00	-5.48
13.00	-5.50
14.00	-5.50

>  <Balaba_index>
2.20

>  <Harary_index>
36.49

>  <hyper_Wiener_index>
1004

>  <Platt_index>
36

>  <Randic_index>
6.59

>  <Szeged_index>
459

>  <Wiener_index>
339

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
261.26

>  <Accessible_Surface_Area>
375.80

>  <ASA_positive>
208.00

>  <ASA_negative>
167.80

>  <ASA_hydrophobic>
209.86

>  <ASA_polar>
165.94

>  <charge_distribution>
0.00	0.04
1.00	-0.00
2.00	-0.05
3.00	-0.37
4.00	-0.85
5.00	-0.98
6.00	-1.00
7.00	-1.03
8.00	-1.25
9.00	-1.77
10.00	-1.97
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.01

>  <isoelectric_point>
0.93

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	7.96
1.00	8.00
2.00	8.05
3.00	8.37
4.00	8.85
5.00	8.98
6.00	9.00
7.00	9.03
8.00	9.25
9.00	9.77
10.00	9.97
11.00	10.00
12.00	10.00
13.00	10.00
14.00	10.02

>  <H_bonds_donor_avg_multiplicity>
0.00	3.04
1.00	3.00
2.00	2.95
3.00	2.63
4.00	2.15
5.00	2.02
6.00	2.00
7.00	1.97
8.00	1.75
9.00	1.23
10.00	1.03
11.00	1.00
12.00	1.00
13.00	1.00
14.00	0.99

>  <refractivity>
48.10

>  <resonant_structures>
12

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
63.79

>  <maximal_proj_radius>
6.40

>  <minimal_proj_area>
28.00

>  <minimal_proj_radius>
3.91

$$$$
450268
  Mrv0541 05091614582D          

 14 14  0  0  0  0            999 V2000
    1.6500   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000927

>  <SMILES>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4.11H.5H2.(H.10.14)(H.12.13)

>  <INCHI_KEY>
InChIKey=XDOFWFNMYJRHEW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.505663733115984

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
195.053157781

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H9NO4

>  <JCHEM_IUPAC>
2-[(3-hydroxyphenyl)formamido]acetic acid

>  <ALOGPS_LOGP>
0.52

>  <JCHEM_LOGP>
0.2219801626666666

>  <ALOGPS_LOGS>
-1.83

>  <JCHEM_MASS>
195.1721

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.826079128366644

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2466686569179415

>  <JCHEM_PKA_STRONGEST_BASIC>
-1.618556950053763

>  <JCHEM_POLAR_SURFACE_AREA>
86.63

>  <JCHEM_REFRACTIVITY>
48.09860000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(3-hydroxyphenyl)formamido]acetic acid

>  <IUPAC_name>
2-[(3-hydroxyphenyl)formamido]acetic acid

>  <mass>
195.17

>  <empirical_formula>
C9H9NO4

>  <atomic_composition_%w>
C (55.39%) - H (4.65%) - N (7.18%) - O (32.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
23.30

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.22

>  <topological_PSA>
86.63

>  <molecular_polarizability>
18.07

>  <molecular_polarizability_avg>
18.51

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CNC(=O)C1=CC(O)=CC=C1

>  <logD>
0.00	0.21
1.00	0.22
2.00	0.20
3.00	0.03
4.00	-0.60
5.00	-1.53
6.00	-2.47
7.00	-3.11
8.00	-3.34
9.00	-3.70
10.00	-4.47
11.00	-5.19
12.00	-5.45
13.00	-5.49
14.00	-5.51

>  <Balaba_index>
2.25

>  <Harary_index>
36.67

>  <hyper_Wiener_index>
954

>  <Platt_index>
36

>  <Randic_index>
6.59

>  <Szeged_index>
445

>  <Wiener_index>
332

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
261.02

>  <Accessible_Surface_Area>
375.86

>  <ASA_positive>
207.15

>  <ASA_negative>
168.71

>  <ASA_hydrophobic>
212.37

>  <ASA_polar>
163.49

>  <charge_distribution>
0.00	0.02
1.00	-0.00
2.00	-0.05
3.00	-0.36
4.00	-0.85
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.13
9.00	-1.60
10.00	-1.94
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.03

>  <isoelectric_point>
0.82

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	7.98
1.00	8.00
2.00	8.05
3.00	8.36
4.00	8.85
5.00	8.98
6.00	9.00
7.00	9.01
8.00	9.13
9.00	9.60
10.00	9.94
11.00	9.99
12.00	10.00
13.00	10.01
14.00	10.07

>  <H_bonds_donor_avg_multiplicity>
0.00	3.02
1.00	3.00
2.00	2.95
3.00	2.64
4.00	2.15
5.00	2.02
6.00	2.00
7.00	1.99
8.00	1.87
9.00	1.40
10.00	1.06
11.00	1.01
12.00	1.00
13.00	1.00
14.00	0.97

>  <refractivity>
48.10

>  <resonant_structures>
9

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
64.78

>  <maximal_proj_radius>
6.15

>  <minimal_proj_area>
28.65

>  <minimal_proj_radius>
4.06

$$$$
606220
  Mrv0541 05091614592D          

 26 26  0  0  0  0            999 V2000
    5.2224    1.4438    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000928

>  <SMILES>
C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C

>  <INCHI_IDENTIFIER>
InChI=1S/C18H33NO4Si3/c1-24(2.3)19(14-17(20)23-26(7.8)9)18(21)15-12-10-11-13-16(15)22-25(4.5)6/h10-13H.14H2.1-9H3

>  <INCHI_KEY>
InChIKey=SJLWAPOSGSUWJU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
42.117071204052706

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
411.171738148

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H33NO4Si3

>  <JCHEM_IUPAC>
trimethylsilyl 2-[N-(trimethylsilyl)-1-{2-[(trimethylsilyl)oxy]phenyl}formamido]acetate

>  <ALOGPS_LOGP>
3.90

>  <JCHEM_LOGP>
4.884900000000001

>  <ALOGPS_LOGS>
-5.39

>  <JCHEM_MASS>
411.7154

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-0.8335768412399948

>  <JCHEM_POLAR_SURFACE_AREA>
55.84

>  <JCHEM_REFRACTIVITY>
97.17750000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.68e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
trimethylsilyl 2-[N-(trimethylsilyl)-1-{2-[(trimethylsilyl)oxy]phenyl}formamido]acetate

>  <IUPAC_name>
trimethylsilyl 2-[N-(trimethylsilyl)-1-{2-[(trimethylsilyl)oxy]phenyl}formamido]acetate

>  <mass>
411.72

>  <empirical_formula>
C18H33NO4Si3

>  <atomic_composition_%w>
C (52.51%) - H (8.08%) - N (3.4%) - O (15.54%) - Si (20.46%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
98.09

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
0

>  <logP>
4.88

>  <topological_PSA>
55.84

>  <molecular_polarizability>
43.69

>  <molecular_polarizability_avg>
42.12

>  <rotatable_bonds>
8

>  <SMILES_format>
C[Si](C)(C)OC(=O)CN(C(=O)C1=C(O[Si](C)(C)C)C=CC=C1)[Si](C)(C)C

>  <logD>
0.00	4.83
1.00	4.88
2.00	4.88
3.00	4.88
4.00	4.88
5.00	4.88
6.00	4.88
7.00	4.88
8.00	4.88
9.00	4.88
10.00	4.88
11.00	4.88
12.00	4.88
13.00	4.88
14.00	4.88

>  <Balaba_index>
2.94

>  <Harary_index>
96.03

>  <hyper_Wiener_index>
6067

>  <Platt_index>
80

>  <Randic_index>
11.60

>  <Szeged_index>
1924

>  <Wiener_index>
1642

>  <Wiener_polarity>
36

>  <vdwaals_surface_area>
683.03

>  <Accessible_Surface_Area>
731.91

>  <ASA_positive>
537.49

>  <ASA_negative>
194.42

>  <ASA_hydrophobic>
689.17

>  <ASA_polar>
42.74

>  <charge_distribution>
0.00	0.13
1.00	0.01
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	5.87
1.00	5.99
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.00
9.00	6.00
10.00	6.00
11.00	6.00
12.00	6.00
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.13
1.00	0.01
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
97.18

>  <resonant_structures>
12

>  <number_of_bonds>
59

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
20

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
59

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;1;0;1;0;0;0;1;0;0;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
96.47

>  <maximal_proj_radius>
6.51

>  <minimal_proj_area>
76.01

>  <minimal_proj_radius>
6.14

$$$$
464
  Mrv0541 05091615002D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000929

>  <SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H.6H2.(H.10.13)(H.11.12)

>  <INCHI_KEY>
InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.604750599858434

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
179.058243159

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H9NO3

>  <JCHEM_IUPAC>
2-(phenylformamido)acetic acid

>  <ALOGPS_LOGP>
0.23

>  <JCHEM_LOGP>
0.5255454843333334

>  <ALOGPS_LOGS>
-2.18

>  <JCHEM_MASS>
179.1727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
15.086777361875988

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.5912349806754684

>  <JCHEM_PKA_STRONGEST_BASIC>
-1.5179170402921622

>  <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

>  <JCHEM_REFRACTIVITY>
46.117700000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.18e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hippuric acid

>  <IUPAC_name>
2-(phenylformamido)acetic acid

>  <mass>
179.17

>  <empirical_formula>
C9H9NO3

>  <atomic_composition_%w>
C (60.33%) - H (5.06%) - N (7.82%) - O (26.79%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
38.02

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
0.53

>  <topological_PSA>
66.40

>  <molecular_polarizability>
17.41

>  <molecular_polarizability_avg>
17.60

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CNC(=O)C1=CC=CC=C1

>  <logD>
0.00	0.51
1.00	0.52
2.00	0.51
3.00	0.43
4.00	-0.03
5.00	-0.90
6.00	-1.85
7.00	-2.64
8.00	-2.95
9.00	-3.00
10.00	-3.00
11.00	-3.00
12.00	-3.00
13.00	-3.01
14.00	-3.03

>  <Balaba_index>
2.00

>  <Harary_index>
32.55

>  <hyper_Wiener_index>
764

>  <Platt_index>
32

>  <Randic_index>
6.20

>  <Szeged_index>
364

>  <Wiener_index>
274

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
249.92

>  <Accessible_Surface_Area>
369.69

>  <ASA_positive>
202.77

>  <ASA_negative>
166.92

>  <ASA_hydrophobic>
246.95

>  <ASA_polar>
122.74

>  <charge_distribution>
0.00	0.03
1.00	0.00
2.00	-0.02
3.00	-0.20
4.00	-0.72
5.00	-0.96
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.01
14.00	-1.08

>  <isoelectric_point>
1.03

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	5.97
1.00	6.00
2.00	6.02
3.00	6.20
4.00	6.72
5.00	6.96
6.00	7.00
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.00
13.00	7.02
14.00	7.15

>  <H_bonds_donor_avg_multiplicity>
0.00	2.03
1.00	2.00
2.00	1.98
3.00	1.80
4.00	1.28
5.00	1.04
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	0.99
14.00	0.92

>  <refractivity>
46.12

>  <resonant_structures>
9

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;0;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
62.59

>  <maximal_proj_radius>
6.23

>  <minimal_proj_area>
25.61

>  <minimal_proj_radius>
3.67

$$$$
442534
  Mrv0541 05091615012D          

 36 41  0  0  1  0            999 V2000
    6.8261    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    1.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -0.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    2.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.9968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7461    1.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6690    0.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.2663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9999    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    0.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0810    1.4817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3363    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6575    2.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5098   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    1.7805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4851    0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8175    0.9600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8454   -1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605   -2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -1.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0015   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5166   -3.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289   -0.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
 13  3  1  1  0  0  0
 22  3  1  6  0  0  0
 17  4  1  6  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
 23  7  1  1  0  0  0
 25  8  1  6  0  0  0
  9 24  2  0  0  0  0
 27 10  1  1  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  1  0  0  0
 15 19  1  0  0  0  0
 15 21  1  6  0  0  0
 17 19  1  0  0  0  0
 18 36  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000930

>  <SMILES>
[H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20.32-18-16(27)15(26)14(25)12(8-24)31-18)21(13.19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6.12-16.18-19.24-27.29H.7-10H2.1H3/t12-.13-.14-.15+.16-.18+.19-.20+.21+.22-.23+/m1/s1

>  <INCHI_KEY>
InChIKey=YKRGDOXKVOZESV-WRJNSLSBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
61.20293135193018

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
480.163161738

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H28O11

>  <JCHEM_IUPAC>
[(1R.2S.3R.5R.6R.8S)-6-hydroxy-8-methyl-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9.10-dioxatetracyclo[4.3.1.0^{2.5}.0^{3.8}]decan-2-yl]methyl benzoate

>  <ALOGPS_LOGP>
-0.74

>  <JCHEM_LOGP>
-0.38654997533333335

>  <ALOGPS_LOGS>
-1.96

>  <JCHEM_MASS>
480.4618

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.303441530098059

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.543815901629918

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836893347306

>  <JCHEM_POLAR_SURFACE_AREA>
164.37

>  <JCHEM_REFRACTIVITY>
109.30369999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.32e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(1R.2S.3R.5R.6R.8S)-6-hydroxy-8-methyl-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9.10-dioxatetracyclo[4.3.1.0^{2.5}.0^{3.8}]decan-2-yl]methyl benzoate

>  <IUPAC_name>
[(1R.2S.3R.5R.6R.8S)-6-hydroxy-8-methyl-3-{[(2S.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9.10-dioxatetracyclo[4.3.1.0².?.0³.?]decan-2-yl]methyl benzoate

>  <mass>
480.46

>  <empirical_formula>
C23H28O11

>  <atomic_composition_%w>
C (57.5%) - H (5.87%) - O (36.63%)

>  <formal_charge>
0

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
-0.39

>  <topological_PSA>
164.37

>  <molecular_polarizability>
44.89

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1

>  <logD>
0.00	-0.39
1.00	-0.39
2.00	-0.39
3.00	-0.39
4.00	-0.39
5.00	-0.39
6.00	-0.39
7.00	-0.39
8.00	-0.39
9.00	-0.39
10.00	-0.40
11.00	-0.50
12.00	-1.12
13.00	-2.79
14.00	-5.41

>  <Balaba_index>
1.15

>  <Harary_index>
154.41

>  <hyper_Wiener_index>
13035

>  <Platt_index>
142

>  <Randic_index>
16.83

>  <Szeged_index>
5139

>  <Wiener_index>
3154

>  <Wiener_polarity>
70

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.03
11.00	-0.29
12.00	-1.21
13.00	-2.35
14.00	-3.28

>  <isoelectric_point>
4.33

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.00
2.00	20.00
3.00	20.00
4.00	20.00
5.00	20.00
6.00	20.00
7.00	20.00
8.00	20.00
9.00	20.00
10.00	20.03
11.00	20.24
12.00	21.11
13.00	22.24
14.00	23.18

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	5.00
9.00	5.00
10.00	4.97
11.00	4.76
12.00	3.89
13.00	2.76
14.00	1.82

>  <refractivity>
109.30

>  <resonant_structures>
3

>  <number_of_bonds>
67

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
33

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
25

>  <number_of_atoms>
62

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
5

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
4

>  <hetero_aliphatic_rings>
4

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
6

>  <C_rings>
2

>  <atom_in_ring>
22

>  <number_of_rings>
6

>  <atoms_in_rings>
2;2;0;0;0;1;0;0;0;0;0;3;2;2;2;1;2;3;1;0;0;1;1;0;1;1;1;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
4

>  <largest_ring_size>
6

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
4

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
11

>  <stereogenic_tetrahedral_atoms>
11

$$$$
PE000931
  Mrv0541 05091615022D          

 27 28  0  0  0  0            999 V2000
   -0.5212    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6222    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501    2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3791    2.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1946    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091    1.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000931

>  <SMILES>
COC1=C(O)C=CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-26-16-9-12(3-6-14(16)21)10-17(19(24)25)27-18(23)7-4-11-2-5-13(20)15(22)8-11/h2-9.17.20-22H.10H2.1H3.(H.24.25)/b7-4+

>  <INCHI_KEY>
InChIKey=NFSDQICEPLDULQ-QPJJXVBHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.45341933630861

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
374.100167552

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H18O8

>  <JCHEM_IUPAC>
2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
2.94

>  <JCHEM_LOGP>
3.150020337

>  <ALOGPS_LOGS>
-4.32

>  <JCHEM_MASS>
374.3414

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.135363467368178

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.199703526863718

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.88733584144007

>  <JCHEM_POLAR_SURFACE_AREA>
133.52

>  <JCHEM_REFRACTIVITY>
95.43240000000003

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
1.78e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <IUPAC_name>
2-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <mass>
374.34

>  <empirical_formula>
C19H18O8

>  <atomic_composition_%w>
C (60.96%) - H (4.85%) - O (34.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
84.76

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
4

>  <logP>
3.15

>  <topological_PSA>
133.52

>  <molecular_polarizability>
36.51

>  <molecular_polarizability_avg>
36.45

>  <rotatable_bonds>
8

>  <SMILES_format>
COC1=C(O)C=CC(CC(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)=O)=C1

>  <logD>
0.00	3.15
1.00	3.15
2.00	3.12
3.00	2.94
4.00	2.29
5.00	1.35
6.00	0.42
7.00	-0.20
8.00	-0.39
9.00	-0.63
10.00	-1.55
11.00	-3.10
12.00	-4.38
13.00	-5.21
14.00	-6.08

>  <Balaba_index>
1.69

>  <Harary_index>
96.23

>  <hyper_Wiener_index>
9808

>  <Platt_index>
76

>  <Randic_index>
12.79

>  <Szeged_index>
2794

>  <Wiener_index>
2138

>  <Wiener_polarity>
39

>  <vdwaals_surface_area>
493.21

>  <Accessible_Surface_Area>
581.48

>  <ASA_positive>
395.59

>  <ASA_negative>
185.89

>  <ASA_hydrophobic>
360.58

>  <ASA_polar>
220.90

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.86
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.53
10.00	-2.42
11.00	-2.95
12.00	-3.31
13.00	-3.82
14.00	-3.98

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.01
2.00	14.06
3.00	14.39
4.00	14.86
5.00	14.98
6.00	15.00
7.00	15.01
8.00	15.07
9.00	15.48
10.00	16.40
11.00	16.93
12.00	17.19
13.00	17.71
14.00	17.96

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.94
3.00	3.61
4.00	3.14
5.00	3.02
6.00	3.00
7.00	2.99
8.00	2.93
9.00	2.52
10.00	1.60
11.00	1.07
12.00	0.81
13.00	0.29
14.00	0.04

>  <refractivity>
95.43

>  <resonant_structures>
33

>  <number_of_bonds>
46

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
16

>  <aromatic_bonds>
12

>  <chain_bonds>
16

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
94.57

>  <maximal_proj_radius>
8.62

>  <minimal_proj_area>
56.28

>  <minimal_proj_radius>
4.91

$$$$
25245295
  Mrv0541 05091615032D          

 18 18  0  0  0  0            999 V2000
    2.3645   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.6341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6513    2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  1   4  -1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000935

>  <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)NCC([O-])=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6.14H.7H2.1H3.(H.13.15)(H.16.17)/p-1/b5-3+

>  <INCHI_KEY>
InChIKey=CLGNQAIRBLDHIN-HWKANZROSA-M

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.632230235405107

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
250.071547499

>  <JCHEM_FORMAL_CHARGE>
-1

>  <JCHEM_FORMULA>
C12H12NO5

>  <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetate

>  <ALOGPS_LOGP>
0.98

>  <JCHEM_LOGP>
0.5695664330000001

>  <ALOGPS_LOGS>
-2.51

>  <JCHEM_MASS>
250.2274

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.888752600251674

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3151077633790575

>  <JCHEM_PKA_STRONGEST_BASIC>
0.5277319894207635

>  <JCHEM_POLAR_SURFACE_AREA>
98.69

>  <JCHEM_REFRACTIVITY>
75.14460000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.36e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetate

>  <IUPAC_name>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetate

>  <mass>
250.23

>  <empirical_formula>
C12H12NO5

>  <atomic_composition_%w>
C (57.6%) - H (4.83%) - N (5.6%) - O (31.97%)

>  <formal_charge>
-1

>  <energy_(kcal/mol)>
75.24

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
0.57

>  <topological_PSA>
98.69

>  <molecular_polarizability>
24.18

>  <molecular_polarizability_avg>
24.63

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=C(O)C=CC(\C=C\C(=O)NCC([O-])=O)=C1

>  <logD>
0.00	-0.07
1.00	0.44
2.00	0.53
3.00	0.40
4.00	-0.20
5.00	-1.12
6.00	-2.06
7.00	-2.73
8.00	-2.94
9.00	-3.01
10.00	-3.32
11.00	-4.07
12.00	-4.81
13.00	-5.09
14.00	-5.15

>  <Balaba_index>
2.19

>  <Harary_index>
51.97

>  <hyper_Wiener_index>
2649

>  <Platt_index>
46

>  <Randic_index>
8.52

>  <Szeged_index>
921

>  <Wiener_index>
721

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
338.65

>  <Accessible_Surface_Area>
477.00

>  <ASA_positive>
302.33

>  <ASA_negative>
174.68

>  <ASA_hydrophobic>
308.54

>  <ASA_polar>
168.46

>  <charge_distribution>
0.00	0.77
1.00	0.25
2.00	-0.01
3.00	-0.32
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.11
10.00	-1.56
11.00	-1.93
12.00	-1.99
13.00	-2.00
14.00	-2.03

>  <isoelectric_point>
1.93

>  <H_bonds_acceptors_multiplicity>
11

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	9.23
1.00	9.75
2.00	10.01
3.00	10.32
4.00	10.83
5.00	10.98
6.00	11.00
7.00	11.00
8.00	11.01
9.00	11.11
10.00	11.56
11.00	11.93
12.00	11.99
13.00	12.00
14.00	12.06

>  <H_bonds_donor_avg_multiplicity>
0.00	3.77
1.00	3.25
2.00	2.99
3.00	2.68
4.00	2.17
5.00	2.02
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.44
11.00	1.07
12.00	1.01
13.00	1.00
14.00	0.97

>  <refractivity>
75.14

>  <resonant_structures>
22

>  <number_of_bonds>
30

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
30

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;1;0;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
82.26

>  <maximal_proj_radius>
7.54

>  <minimal_proj_area>
32.45

>  <minimal_proj_radius>
4.63

$$$$
PE000936
  Mrv0541 05091615042D          

 31 32  0  0  0  0            999 V2000
   -1.4024   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5459   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8314   -3.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1169   -2.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1169   -1.8928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4024   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -3.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -2.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -3.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474   -3.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -2.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20  1  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000936

>  <SMILES>
[H][C@@]1(OC2=C(OC)C=CC(\C=C\C(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6.11-14.16.19-21H.1H3.(H.17.18)(H.22.23)/b5-3+/t11-.12-.13+.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=SHJZLGVIOYFHCB-MBAOVNHDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.143344806593994

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
370.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.23

>  <JCHEM_LOGP>
-0.2729438826666666

>  <ALOGPS_LOGS>
-1.95

>  <JCHEM_MASS>
370.3081

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.6930104478990593

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.036308247566738

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279779238646

>  <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

>  <JCHEM_REFRACTIVITY>
83.5158

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
4.18e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
370.31

>  <empirical_formula>
C16H18O10

>  <atomic_composition_%w>
C (51.89%) - H (4.9%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
151.28

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
-0.27

>  <topological_PSA>
162.98

>  <molecular_polarizability>
33.10

>  <molecular_polarizability_avg>
34.15

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=CC(\C=C\C(O)=O)=CC=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.27
1.00	-0.28
2.00	-0.31
3.00	-0.60
4.00	-1.73
5.00	-3.55
6.00	-5.44
7.00	-6.82
8.00	-7.26
9.00	-7.32
10.00	-7.33
11.00	-7.36
12.00	-7.55
13.00	-8.34
14.00	-9.95

>  <Balaba_index>
2.02

>  <Harary_index>
95.60

>  <hyper_Wiener_index>
6647

>  <Platt_index>
106

>  <Randic_index>
13.97

>  <Szeged_index>
2496

>  <Wiener_index>
1706

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
466.25

>  <Accessible_Surface_Area>
497.05

>  <ASA_positive>
327.74

>  <ASA_negative>
169.32

>  <ASA_hydrophobic>
263.99

>  <ASA_polar>
233.07

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.65
4.00	-1.57
5.00	-1.94
6.00	-1.99
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.01
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.09
3.00	20.61
4.00	21.61
5.00	21.95
6.00	22.00
7.00	22.00
8.00	22.00
9.00	22.00
10.00	22.01
11.00	22.06
12.00	22.41
13.00	23.23
14.00	23.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.91
3.00	4.39
4.00	3.39
5.00	3.05
6.00	3.00
7.00	3.00
8.00	3.00
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
83.52

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
44

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
90.14

>  <maximal_proj_radius>
7.26

>  <minimal_proj_area>
59.21

>  <minimal_proj_radius>
5.82

$$$$
PE000937
  Mrv0541 05091615062D          

 18 18  0  0  0  0            999 V2000
   -1.2126   -1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    2.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -2.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   -1.4350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -0.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -2.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -1.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000937

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=C(\C=C\C(O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S/c1-16-8-4-2-7(3-5-10(11)12)6-9(8)17-18(13.14)15/h2-6H.1H3.(H.11.12)(H.13.14.15)/b5-3+

>  <INCHI_KEY>
InChIKey=DCMKMHVTKFJMAU-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.312511405665067

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
274.014723364

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O7S

>  <JCHEM_IUPAC>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.33

>  <JCHEM_LOGP>
1.1995363263333336

>  <ALOGPS_LOGS>
-2.82

>  <JCHEM_MASS>
274.247

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.227544073182881

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1997883905872806

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.916145386940133

>  <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

>  <JCHEM_REFRACTIVITY>
61.49580000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.20e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <mass>
274.25

>  <empirical_formula>
C10H10O7S

>  <atomic_composition_%w>
C (43.8%) - H (3.68%) - O (40.84%) - S (11.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
10.55

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
1.20

>  <topological_PSA>
110.13

>  <molecular_polarizability>
24.23

>  <molecular_polarizability_avg>
24.31

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(\C=C\C(O)=O)C=C1OS(O)(=O)=O

>  <logD>
0.00	-0.78
1.00	-1.12
2.00	-1.20
3.00	-1.38
4.00	-2.02
5.00	-2.95
6.00	-3.88
7.00	-4.51
8.00	-4.68
9.00	-4.70
10.00	-4.71
11.00	-4.71
12.00	-4.71
13.00	-4.71
14.00	-4.71

>  <Balaba_index>
2.49

>  <Harary_index>
54.05

>  <hyper_Wiener_index>
2081

>  <Platt_index>
50

>  <Randic_index>
8.31

>  <Szeged_index>
871

>  <Wiener_index>
646

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
342.96

>  <Accessible_Surface_Area>
449.30

>  <ASA_positive>
252.33

>  <ASA_negative>
196.97

>  <ASA_hydrophobic>
301.95

>  <ASA_polar>
147.35

>  <charge_distribution>
0.00	-0.99
1.00	-1.01
2.00	-1.06
3.00	-1.37
4.00	-1.86
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.99
1.00	13.01
2.00	13.06
3.00	13.37
4.00	13.86
5.00	13.98
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	0.99
2.00	0.94
3.00	0.63
4.00	0.14
5.00	0.02
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
61.50

>  <resonant_structures>
99

>  <number_of_bonds>
28

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
28

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.31

>  <maximal_proj_radius>
6.59

>  <minimal_proj_area>
40.49

>  <minimal_proj_radius>
4.76

$$$$
PE000938
  Mrv0541 05091615072D          

 18 18  0  0  0  0            999 V2000
    0.8081   -3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -3.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -3.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -4.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -4.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640   -3.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000938

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13.14)15/h2-6H.1H3.(H.11.12)(H.13.14.15)/b5-3+

>  <INCHI_KEY>
InChIKey=PZPATWACAAOHTJ-HWKANZROSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.70287240209095

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
274.014723364

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H10O7S

>  <JCHEM_IUPAC>
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.32

>  <JCHEM_LOGP>
1.1995363263333336

>  <ALOGPS_LOGS>
-2.81

>  <JCHEM_MASS>
274.247

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.2287615296312224

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2470360660650037

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.9204853045642185

>  <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

>  <JCHEM_REFRACTIVITY>
61.49580000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.25e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-[3-methoxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <mass>
274.25

>  <empirical_formula>
C10H10O7S

>  <atomic_composition_%w>
C (43.8%) - H (3.68%) - O (40.84%) - S (11.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
1.65

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
1.20

>  <topological_PSA>
110.13

>  <molecular_polarizability>
24.23

>  <molecular_polarizability_avg>
24.70

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(\C=C\C(O)=O)=CC=C1OS(O)(=O)=O

>  <logD>
0.00	-0.81
1.00	-1.12
2.00	-1.20
3.00	-1.38
4.00	-2.02
5.00	-2.95
6.00	-3.88
7.00	-4.51
8.00	-4.68
9.00	-4.70
10.00	-4.71
11.00	-4.71
12.00	-4.71
13.00	-4.71
14.00	-4.71

>  <Balaba_index>
2.44

>  <Harary_index>
53.82

>  <hyper_Wiener_index>
2213

>  <Platt_index>
50

>  <Randic_index>
8.31

>  <Szeged_index>
901

>  <Wiener_index>
661

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
343.09

>  <Accessible_Surface_Area>
462.93

>  <ASA_positive>
261.89

>  <ASA_negative>
201.05

>  <ASA_hydrophobic>
308.63

>  <ASA_polar>
154.30

>  <charge_distribution>
0.00	-0.99
1.00	-1.01
2.00	-1.06
3.00	-1.37
4.00	-1.86
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.99
1.00	13.01
2.00	13.06
3.00	13.37
4.00	13.86
5.00	13.98
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	0.99
2.00	0.94
3.00	0.63
4.00	0.14
5.00	0.02
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
61.50

>  <resonant_structures>
90

>  <number_of_bonds>
28

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
28

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;0;0;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.21

>  <maximal_proj_radius>
7.19

>  <minimal_proj_area>
35.01

>  <minimal_proj_radius>
4.41

$$$$
PE000939
  Mrv0541 05091615082D          

 31 32  0  0  0  0            999 V2000
    0.7648   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -3.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -4.9919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3372   -4.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3372   -3.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227   -3.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9082   -3.7544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6227   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -3.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -5.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -5.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -4.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -2.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 11  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000939

>  <SMILES>
[H][C@@]1(OC2=C(OC)C=C(\C=C\C(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6.11-14.16.19-21H.1H3.(H.17.18)(H.22.23)/b5-3+/t11-.12-.13+.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=TWSIWBHKRJLZCF-MBAOVNHDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.55918205348091

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
370.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.23

>  <JCHEM_LOGP>
-0.2729438826666666

>  <ALOGPS_LOGS>
-1.99

>  <JCHEM_MASS>
370.3081

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.711153675479361

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0077899427762524

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063836

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
83.5158

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
3.81e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
370.31

>  <empirical_formula>
C16H18O10

>  <atomic_composition_%w>
C (51.89%) - H (4.9%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
146.92

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
-0.27

>  <topological_PSA>
162.98

>  <molecular_polarizability>
33.10

>  <molecular_polarizability_avg>
34.57

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(\C=C\C(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.27
1.00	-0.28
2.00	-0.31
3.00	-0.61
4.00	-1.75
5.00	-3.56
6.00	-5.44
7.00	-6.81
8.00	-7.26
9.00	-7.32
10.00	-7.33
11.00	-7.36
12.00	-7.55
13.00	-8.34
14.00	-9.95

>  <Balaba_index>
1.96

>  <Harary_index>
94.99

>  <hyper_Wiener_index>
7221

>  <Platt_index>
106

>  <Randic_index>
13.97

>  <Szeged_index>
2606

>  <Wiener_index>
1761

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
466.33

>  <Accessible_Surface_Area>
504.41

>  <ASA_positive>
332.14

>  <ASA_negative>
172.27

>  <ASA_hydrophobic>
262.29

>  <ASA_polar>
242.12

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.11
3.00	-0.66
4.00	-1.57
5.00	-1.94
6.00	-1.99
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.01
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.09
3.00	20.63
4.00	21.60
5.00	21.95
6.00	21.99
7.00	22.00
8.00	22.00
9.00	22.00
10.00	22.01
11.00	22.06
12.00	22.41
13.00	23.23
14.00	23.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.91
3.00	4.37
4.00	3.40
5.00	3.05
6.00	3.01
7.00	3.00
8.00	3.00
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
83.52

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
44

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
92.11

>  <maximal_proj_radius>
7.95

>  <minimal_proj_area>
53.34

>  <minimal_proj_radius>
5.39

$$$$
PE000940
  Mrv0541 05091615092D          

 17 17  0  0  0  0            999 V2000
   -1.3775   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -3.1283    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000940

>  <SMILES>
OC(=O)\C=C\C1=CC(O)=C(OS(O)(=O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13.14)15/h1-5.10H.(H.11.12)(H.13.14.15)/b4-2+

>  <INCHI_KEY>
InChIKey=SNVAIAITQIIEMQ-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.6200045159151

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
259.9990733

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O7S

>  <JCHEM_IUPAC>
(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.36

>  <JCHEM_LOGP>
1.7036422703333334

>  <ALOGPS_LOGS>
-2.55

>  <JCHEM_MASS>
260.221

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.1132383948463476

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.352428832120177

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.428269762923368

>  <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

>  <JCHEM_REFRACTIVITY>
57.01350000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.28e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-[3-hydroxy-4-(sulfooxy)phenyl]prop-2-enoic acid

>  <mass>
260.22

>  <empirical_formula>
C9H8O7S

>  <atomic_composition_%w>
C (41.54%) - H (3.1%) - O (43.04%) - S (12.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-2.84

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.70

>  <topological_PSA>
121.13

>  <molecular_polarizability>
22.36

>  <molecular_polarizability_avg>
22.62

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C(O)=C1

>  <logD>
0.00	-0.36
1.00	-0.63
2.00	-0.70
3.00	-0.92
4.00	-1.61
5.00	-2.56
6.00	-3.47
7.00	-4.04
8.00	-4.19
9.00	-4.24
10.00	-4.46
11.00	-5.15
12.00	-5.91
13.00	-6.24
14.00	-6.29

>  <Balaba_index>
2.20

>  <Harary_index>
49.24

>  <hyper_Wiener_index>
1938

>  <Platt_index>
48

>  <Randic_index>
7.78

>  <Szeged_index>
794

>  <Wiener_index>
578

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
305.51

>  <Accessible_Surface_Area>
418.56

>  <ASA_positive>
198.05

>  <ASA_negative>
220.52

>  <ASA_hydrophobic>
246.57

>  <ASA_polar>
171.99

>  <charge_distribution>
0.00	-1.00
1.00	-1.01
2.00	-1.07
3.00	-1.44
4.00	-1.89
5.00	-1.99
6.00	-2.00
7.00	-2.00
8.00	-2.01
9.00	-2.08
10.00	-2.46
11.00	-2.89
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	13.00
1.00	13.01
2.00	13.07
3.00	13.44
4.00	13.89
5.00	13.99
6.00	14.00
7.00	14.00
8.00	14.01
9.00	14.08
10.00	14.46
11.00	14.89
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	1.99
2.00	1.93
3.00	1.56
4.00	1.11
5.00	1.01
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.92
10.00	0.54
11.00	0.11
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
57.01

>  <resonant_structures>
90

>  <number_of_bonds>
25

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
72.94

>  <maximal_proj_radius>
6.93

>  <minimal_proj_area>
31.17

>  <minimal_proj_radius>
3.88

$$$$
PE000941
  Mrv0541 05091615102D          

 17 17  0  0  0  0            999 V2000
   -1.5231   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    0.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    2.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.7253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -3.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  1  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000941

>  <SMILES>
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13.14)15/h1-5.10H.(H.11.12)(H.13.14.15)/b4-2+

>  <INCHI_KEY>
InChIKey=VWQNTRNACRFUCQ-DUXPYHPUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.349589080888542

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
259.9990733

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H8O7S

>  <JCHEM_IUPAC>
(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <ALOGPS_LOGP>
-0.37

>  <JCHEM_LOGP>
1.7036422703333334

>  <ALOGPS_LOGS>
-2.54

>  <JCHEM_MASS>
260.221

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.1118764564943557

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.302693997071974

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.407550401842358

>  <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

>  <JCHEM_REFRACTIVITY>
57.01350000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
7.54e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <IUPAC_name>
(2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid

>  <mass>
260.22

>  <empirical_formula>
C9H8O7S

>  <atomic_composition_%w>
C (41.54%) - H (3.1%) - O (43.04%) - S (12.32%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-2.27

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.70

>  <topological_PSA>
121.13

>  <molecular_polarizability>
22.35

>  <molecular_polarizability_avg>
22.35

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)\C=C\C1=CC=C(O)C(OS(O)(=O)=O)=C1

>  <logD>
0.00	-0.34
1.00	-0.63
2.00	-0.70
3.00	-0.92
4.00	-1.61
5.00	-2.56
6.00	-3.47
7.00	-4.04
8.00	-4.19
9.00	-4.23
10.00	-4.41
11.00	-5.04
12.00	-5.83
13.00	-6.22
14.00	-6.29

>  <Balaba_index>
2.28

>  <Harary_index>
49.58

>  <hyper_Wiener_index>
1767

>  <Platt_index>
48

>  <Randic_index>
7.78

>  <Szeged_index>
754

>  <Wiener_index>
558

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
305.03

>  <Accessible_Surface_Area>
410.40

>  <ASA_positive>
196.62

>  <ASA_negative>
213.77

>  <ASA_hydrophobic>
240.11

>  <ASA_polar>
170.29

>  <charge_distribution>
0.00	-1.00
1.00	-1.01
2.00	-1.07
3.00	-1.44
4.00	-1.89
5.00	-1.99
6.00	-2.00
7.00	-2.00
8.00	-2.01
9.00	-2.06
10.00	-2.38
11.00	-2.86
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	13.00
1.00	13.01
2.00	13.07
3.00	13.44
4.00	13.89
5.00	13.99
6.00	14.00
7.00	14.00
8.00	14.01
9.00	14.06
10.00	14.38
11.00	14.86
12.00	14.98
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	1.99
2.00	1.93
3.00	1.56
4.00	1.11
5.00	1.01
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.94
10.00	0.62
11.00	0.14
12.00	0.02
13.00	0.00
14.00	0.00

>  <refractivity>
57.01

>  <resonant_structures>
99

>  <number_of_bonds>
25

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;0;0;0;0;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
72.18

>  <maximal_proj_radius>
6.34

>  <minimal_proj_area>
36.28

>  <minimal_proj_radius>
4.71

$$$$
PE000943
  Mrv0541 05091615112D          

 31 32  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    4.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 20 10  1  1  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  1  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 18 22  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000943

>  <SMILES>
[H][C@@]1(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-9-6-7(2-4-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6.11-14.16-17.19-21H.1H3.(H.22.23)/b5-3+/t11-.12-.13+.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=QJPVKEBTJJKZFP-MBAOVNHDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.242373712787455

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
370.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.10

>  <JCHEM_LOGP>
-0.03961054933333326

>  <ALOGPS_LOGS>
-1.87

>  <JCHEM_MASS>
370.3081

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.86545475712941

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.169368914014838

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

>  <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

>  <JCHEM_REFRACTIVITY>
83.80259999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.01e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <mass>
370.31

>  <empirical_formula>
C16H18O10

>  <atomic_composition_%w>
C (51.89%) - H (4.9%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
147.10

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.04

>  <topological_PSA>
162.98

>  <molecular_polarizability>
33.27

>  <molecular_polarizability_avg>
34.24

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.04
1.00	-0.04
2.00	-0.07
3.00	-0.26
4.00	-0.93
5.00	-1.87
6.00	-2.79
7.00	-3.39
8.00	-3.55
9.00	-3.62
10.00	-3.94
11.00	-4.72
12.00	-5.64
13.00	-6.72
14.00	-8.36

>  <Balaba_index>
1.82

>  <Harary_index>
93.34

>  <hyper_Wiener_index>
8053

>  <Platt_index>
106

>  <Randic_index>
13.97

>  <Szeged_index>
2582

>  <Wiener_index>
1857

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
466.42

>  <Accessible_Surface_Area>
501.58

>  <ASA_positive>
358.20

>  <ASA_negative>
143.37

>  <ASA_hydrophobic>
296.91

>  <ASA_polar>
204.66

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.12
10.00	-1.58
11.00	-2.00
12.00	-2.44
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.06
3.00	18.40
4.00	18.87
5.00	18.99
6.00	19.00
7.00	19.00
8.00	19.01
9.00	19.12
10.00	19.58
11.00	19.99
12.00	20.41
13.00	21.23
14.00	21.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.94
3.00	4.60
4.00	4.13
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.88
10.00	3.42
11.00	3.01
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
83.80

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
44

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
88.11

>  <maximal_proj_radius>
7.80

>  <minimal_proj_area>
44.00

>  <minimal_proj_radius>
4.35

$$$$
PE000944
  Mrv0541 05091615122D          

 31 32  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    4.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 19 10  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 17 29  1  6  0  0  0
 18 30  1  1  0  0  0
 19 31  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000944

>  <SMILES>
[H][C@@]1(OC(=O)\C=C\C2=CC=C(OC)C(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O10/c1-24-9-4-2-7(6-8(9)17)3-5-10(18)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6.11-14.16-17.19-21H.1H3.(H.22.23)/b5-3+/t11-.12-.13+.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=RBJXXYNRHTWXDN-MBAOVNHDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.307298337640006

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
370.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.10

>  <JCHEM_LOGP>
-0.03961054933333326

>  <ALOGPS_LOGS>
-1.87

>  <JCHEM_MASS>
370.3081

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.821156396104467

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1707263413310303

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

>  <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

>  <JCHEM_REFRACTIVITY>
83.80259999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.04e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

>  <mass>
370.31

>  <empirical_formula>
C16H18O10

>  <atomic_composition_%w>
C (51.89%) - H (4.9%) - O (43.21%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
149.60

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.04

>  <topological_PSA>
162.98

>  <molecular_polarizability>
33.27

>  <molecular_polarizability_avg>
34.31

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC(=O)\C=C\C2=CC(O)=C(OC)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.04
1.00	-0.04
2.00	-0.07
3.00	-0.26
4.00	-0.93
5.00	-1.87
6.00	-2.79
7.00	-3.39
8.00	-3.55
9.00	-3.63
10.00	-3.97
11.00	-4.76
12.00	-5.66
13.00	-6.72
14.00	-8.36

>  <Balaba_index>
1.80

>  <Harary_index>
93.15

>  <hyper_Wiener_index>
8241

>  <Platt_index>
106

>  <Randic_index>
13.97

>  <Szeged_index>
2616

>  <Wiener_index>
1874

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
466.07

>  <Accessible_Surface_Area>
502.83

>  <ASA_positive>
360.16

>  <ASA_negative>
142.68

>  <ASA_hydrophobic>
298.72

>  <ASA_polar>
204.11

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.13
10.00	-1.61
11.00	-2.00
12.00	-2.44
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.06
3.00	18.40
4.00	18.87
5.00	18.99
6.00	19.00
7.00	19.00
8.00	19.01
9.00	19.13
10.00	19.61
11.00	20.00
12.00	20.41
13.00	21.23
14.00	21.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.94
3.00	4.60
4.00	4.13
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.87
10.00	3.39
11.00	3.00
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
83.80

>  <resonant_structures>
33

>  <number_of_bonds>
45

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
44

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
91.84

>  <maximal_proj_radius>
8.21

>  <minimal_proj_area>
42.84

>  <minimal_proj_radius>
4.35

$$$$
PE000945
  Mrv0541 05091615132D          

 30 31  0  0  0  0            999 V2000
   -1.3775   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -3.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6149   -4.0342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7899   -4.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3775   -3.3197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7900   -2.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5525   -3.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274   -4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -3.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -4.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -4.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -4.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669   -4.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -2.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -2.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 19  1  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000945

>  <SMILES>
[H][C@@]1(OC2=C(O)C=CC(\C=C\C(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5.10-13.15-16.19-21H.(H.17.18)(H.22.23)/b4-2+/t10-.11-.12+.13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=BSOMSDFTZKNUHY-ZYZFHZPYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.06566203066291

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
356.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H16O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.69

>  <JCHEM_LOGP>
-0.41883793866666624

>  <ALOGPS_LOGS>
-1.75

>  <JCHEM_MASS>
356.2815

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.604622602971068

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9542038653525657

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977141469

>  <JCHEM_POLAR_SURFACE_AREA>
173.98

>  <JCHEM_REFRACTIVITY>
79.03349999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.29e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
356.28

>  <empirical_formula>
C15H16O10

>  <atomic_composition_%w>
C (50.57%) - H (4.53%) - O (44.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
139.40

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
-0.42

>  <topological_PSA>
173.98

>  <molecular_polarizability>
31.23

>  <molecular_polarizability_avg>
32.09

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC(\C=C\C(O)=O)=CC=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.42
1.00	-0.42
2.00	-0.47
3.00	-0.80
4.00	-2.02
5.00	-3.86
6.00	-5.73
7.00	-7.04
8.00	-7.43
9.00	-7.53
10.00	-7.87
11.00	-8.66
12.00	-9.55
13.00	-10.59
14.00	-12.23

>  <Balaba_index>
1.82

>  <Harary_index>
90.16

>  <hyper_Wiener_index>
6027

>  <Platt_index>
104

>  <Randic_index>
13.43

>  <Szeged_index>
2284

>  <Wiener_index>
1552

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
429.14

>  <Accessible_Surface_Area>
446.35

>  <ASA_positive>
271.99

>  <ASA_negative>
174.35

>  <ASA_hydrophobic>
190.44

>  <ASA_polar>
255.91

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.14
3.00	-0.80
4.00	-1.71
5.00	-1.97
6.00	-2.00
7.00	-2.00
8.00	-2.01
9.00	-2.13
10.00	-2.61
11.00	-3.00
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.10
3.00	20.70
4.00	21.67
5.00	21.96
6.00	22.00
7.00	22.00
8.00	22.01
9.00	22.13
10.00	22.60
11.00	22.99
12.00	23.40
13.00	24.23
14.00	24.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.90
3.00	5.30
4.00	4.33
5.00	4.04
6.00	4.00
7.00	4.00
8.00	3.99
9.00	3.87
10.00	3.40
11.00	3.01
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
79.03

>  <resonant_structures>
33

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;0;0;0;0;0;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
85.84

>  <maximal_proj_radius>
7.26

>  <minimal_proj_area>
55.76

>  <minimal_proj_radius>
4.91

$$$$
PE000946
  Mrv0541 05091615142D          

 30 31  0  0  0  0            999 V2000
   -0.6630   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659    1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -2.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3775   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -3.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -4.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1859   -4.8592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3609   -4.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0515   -4.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3610   -3.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8765   -4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -5.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -3.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -4.8287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -5.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4621   -4.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -3.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -3.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 19 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000946

>  <SMILES>
[H][C@@]1(OC2=C(O)C=C(\C=C\C(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H16O10/c16-7-5-6(2-4-9(17)18)1-3-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5.10-13.15-16.19-21H.(H.17.18)(H.22.23)/b4-2+/t10-.11-.12+.13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=LTGOIJNQWZWJRF-ZYZFHZPYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.37542828581854

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
356.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H16O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.71

>  <JCHEM_LOGP>
-0.41883793866666624

>  <ALOGPS_LOGS>
-1.77

>  <JCHEM_MASS>
356.2815

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.608671369452022

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.917849121065345

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752815125

>  <JCHEM_POLAR_SURFACE_AREA>
173.98

>  <JCHEM_REFRACTIVITY>
79.03349999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.10e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{4-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
356.28

>  <empirical_formula>
C15H16O10

>  <atomic_composition_%w>
C (50.57%) - H (4.53%) - O (44.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
143.63

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
-0.42

>  <topological_PSA>
173.98

>  <molecular_polarizability>
31.23

>  <molecular_polarizability_avg>
32.40

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(\C=C\C(O)=O)C=C2O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.42
1.00	-0.42
2.00	-0.47
3.00	-0.82
4.00	-2.05
5.00	-3.89
6.00	-5.75
7.00	-7.04
8.00	-7.43
9.00	-7.55
10.00	-7.95
11.00	-8.77
12.00	-9.60
13.00	-10.60
14.00	-12.23

>  <Balaba_index>
1.76

>  <Harary_index>
89.44

>  <hyper_Wiener_index>
6640

>  <Platt_index>
104

>  <Randic_index>
13.43

>  <Szeged_index>
2404

>  <Wiener_index>
1612

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
428.73

>  <Accessible_Surface_Area>
445.36

>  <ASA_positive>
270.18

>  <ASA_negative>
175.18

>  <ASA_hydrophobic>
188.26

>  <ASA_polar>
257.10

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.14
3.00	-0.80
4.00	-1.70
5.00	-1.96
6.00	-2.00
7.00	-2.00
8.00	-2.02
9.00	-2.17
10.00	-2.67
11.00	-3.02
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.11
3.00	20.72
4.00	21.67
5.00	21.96
6.00	22.00
7.00	22.00
8.00	22.02
9.00	22.17
10.00	22.67
11.00	23.01
12.00	23.40
13.00	24.23
14.00	24.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.89
3.00	5.28
4.00	4.33
5.00	4.04
6.00	4.00
7.00	4.00
8.00	3.98
9.00	3.83
10.00	3.33
11.00	2.99
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
79.03

>  <resonant_structures>
33

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;0;0;0;0;0;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
86.25

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
47.59

>  <minimal_proj_radius>
4.70

$$$$
PE000947
  Mrv0541 05091615152D          

 30 31  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4566    5.5393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2579    5.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9723    3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855    6.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286    5.9498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    6.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    4.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    3.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 19 10  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16 17  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000947

>  <SMILES>
[H][C@@]1(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H16O10/c16-7-3-1-6(5-8(7)17)2-4-9(18)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5.10-13.15-17.19-21H.(H.22.23)/b4-2+/t10-.11-.12+.13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=VMGJMCCDXJNCOK-ZYZFHZPYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.1789403547148

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
356.074346732

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H16O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.02

>  <JCHEM_LOGP>
-0.18550460533333293

>  <ALOGPS_LOGS>
-1.73

>  <JCHEM_MASS>
356.2815

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.208008492098433

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.17255044596971

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686906336452128

>  <JCHEM_POLAR_SURFACE_AREA>
173.98

>  <JCHEM_REFRACTIVITY>
79.32029999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.69e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
356.28

>  <empirical_formula>
C15H16O10

>  <atomic_composition_%w>
C (50.57%) - H (4.53%) - O (44.91%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.56

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
-0.19

>  <topological_PSA>
173.98

>  <molecular_polarizability>
31.39

>  <molecular_polarizability_avg>
32.18

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.19
1.00	-0.19
2.00	-0.21
3.00	-0.41
4.00	-1.07
5.00	-2.01
6.00	-2.94
7.00	-3.54
8.00	-3.72
9.00	-3.92
10.00	-4.56
11.00	-5.40
12.00	-6.11
13.00	-7.43
14.00	-9.86

>  <Balaba_index>
1.67

>  <Harary_index>
88.40

>  <hyper_Wiener_index>
6996

>  <Platt_index>
104

>  <Randic_index>
13.43

>  <Szeged_index>
2320

>  <Wiener_index>
1660

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
428.31

>  <Accessible_Surface_Area>
447.26

>  <ASA_positive>
295.43

>  <ASA_negative>
151.83

>  <ASA_hydrophobic>
214.04

>  <ASA_polar>
233.22

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.88
11.00	-2.15
12.00	-2.97
13.00	-4.21
14.00	-5.04

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.06
3.00	18.40
4.00	18.87
5.00	18.99
6.00	19.00
7.00	19.01
8.00	19.06
9.00	19.38
10.00	19.87
11.00	20.07
12.00	20.61
13.00	21.94
14.00	22.95

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.60
4.00	5.13
5.00	5.01
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.13
11.00	3.93
12.00	3.39
13.00	2.06
14.00	1.05

>  <refractivity>
79.32

>  <resonant_structures>
33

>  <number_of_bonds>
42

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
41

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
85.29

>  <maximal_proj_radius>
7.73

>  <minimal_proj_area>
44.84

>  <minimal_proj_radius>
4.32

$$$$
1794427
  Mrv0541 05091615162D          

 25 26  0  0  1  0            999 V2000
    6.6515   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.9851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3659    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.6650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -0.2525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4929    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 17  1  0  0  0  0
 10  2  1  1  0  0  0
 14  3  1  1  0  0  0
 15  4  1  1  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000948

>  <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24.15(22)23)6-11(19)14(12)21/h1-5.11-12.14.17-19.21.24H.6-7H2.(H.22.23)/b4-2+/t11-.12-.14-.16+/m1/s1

>  <INCHI_KEY>
InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.39605382244876

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
354.095082174

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H18O9

>  <JCHEM_IUPAC>
(1S.3R.4R.5R)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
0.17

>  <JCHEM_LOGP>
-0.26852975799999984

>  <ALOGPS_LOGS>
-2.01

>  <JCHEM_MASS>
354.3087

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.20854914523281

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

>  <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

>  <JCHEM_REFRACTIVITY>
83.2347

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.44e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

>  <IUPAC_name>
(1S.3R.4R.5R)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-1.4.5-trihydroxycyclohexane-1-carboxylic acid

>  <mass>
354.31

>  <empirical_formula>
C16H18O9

>  <atomic_composition_%w>
C (54.24%) - H (5.12%) - O (40.64%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.01

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
-0.27

>  <topological_PSA>
164.75

>  <molecular_polarizability>
32.44

>  <molecular_polarizability_avg>
33.40

>  <rotatable_bonds>
5

>  <SMILES_format>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

>  <logD>
0.00	-0.27
1.00	-0.27
2.00	-0.29
3.00	-0.43
4.00	-1.02
5.00	-1.94
6.00	-2.88
7.00	-3.56
8.00	-3.79
9.00	-4.00
10.00	-4.64
11.00	-5.46
12.00	-6.02
13.00	-6.81
14.00	-8.72

>  <Balaba_index>
1.69

>  <Harary_index>
88.83

>  <hyper_Wiener_index>
6873

>  <Platt_index>
76

>  <Randic_index>
11.62

>  <Szeged_index>
2292

>  <Wiener_index>
1646

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
449.56

>  <Accessible_Surface_Area>
465.12

>  <ASA_positive>
320.01

>  <ASA_negative>
145.11

>  <ASA_hydrophobic>
234.37

>  <ASA_polar>
230.75

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.04
3.00	-0.32
4.00	-0.82
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.87
11.00	-2.05
12.00	-2.46
13.00	-3.47
14.00	-4.58

>  <isoelectric_point>
0.14

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.04
3.00	16.32
4.00	16.82
5.00	16.98
6.00	17.00
7.00	17.01
8.00	17.06
9.00	17.38
10.00	17.86
11.00	18.02
12.00	18.28
13.00	19.29
14.00	20.57

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.96
3.00	5.68
4.00	5.18
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.94
9.00	4.62
10.00	4.14
11.00	3.98
12.00	3.72
13.00	2.71
14.00	1.43

>  <refractivity>
83.23

>  <resonant_structures>
33

>  <number_of_bonds>
44

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
92.55

>  <maximal_proj_radius>
7.94

>  <minimal_proj_area>
50.66

>  <minimal_proj_radius>
4.49

$$$$
PE000949
  Mrv0541 05091615172D          

 42 44  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -5.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 40  1  6  0  0  0
  7 41  1  1  0  0  0
 20 42  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000949

>  <SMILES>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35.13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12.19.22.25.28-30.33H.13-14H2.1-2H3.(H.34.35)/b9-5+.10-6+/t19-.22-.25+.27-/m1/s1

>  <INCHI_KEY>
InChIKey=YSOVEZGZSWEECD-HPMQQOSDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.402347815499056

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
544.15807636

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H28O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-3.4-dihydroxy-1.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.71

>  <JCHEM_LOGP>
2.450018428666666

>  <ALOGPS_LOGS>
-3.98

>  <JCHEM_MASS>
544.504

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.566612205114492

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.177780958514633

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

>  <JCHEM_REFRACTIVITY>
135.72879999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
5.76e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-3.4-dihydroxy-1.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-3.4-dihydroxy-1.5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

>  <mass>
544.50

>  <empirical_formula>
C27H28O12

>  <atomic_composition_%w>
C (59.56%) - H (5.18%) - O (35.26%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
146.86

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
2.45

>  <topological_PSA>
189.28

>  <molecular_polarizability>
52.51

>  <molecular_polarizability_avg>
54.40

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <logD>
0.00	2.45
1.00	2.45
2.00	2.42
3.00	2.23
4.00	1.57
5.00	0.63
6.00	-0.30
7.00	-0.90
8.00	-1.07
9.00	-1.19
10.00	-1.82
11.00	-3.33
12.00	-4.82
13.00	-5.58
14.00	-6.38

>  <Balaba_index>
1.49

>  <Harary_index>
166.13

>  <hyper_Wiener_index>
33109

>  <Platt_index>
134

>  <Randic_index>
19.49

>  <Szeged_index>
7748

>  <Wiener_index>
5748

>  <Wiener_polarity>
64

>  <vdwaals_surface_area>
716.68

>  <Accessible_Surface_Area>
766.51

>  <ASA_positive>
577.98

>  <ASA_negative>
188.53

>  <ASA_hydrophobic>
528.22

>  <ASA_polar>
238.29

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.33
10.00	-2.31
11.00	-2.90
12.00	-3.06
13.00	-3.43
14.00	-4.00

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.00
8.00	21.03
9.00	21.24
10.00	22.15
11.00	22.87
12.00	23.05
13.00	23.43
14.00	23.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.94
3.00	4.60
4.00	4.13
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.97
9.00	3.76
10.00	2.85
11.00	2.13
12.00	1.95
13.00	1.57
14.00	1.02

>  <refractivity>
135.73

>  <resonant_structures>
161

>  <number_of_bonds>
69

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
12

>  <chain_bonds>
23

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
67

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
21

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;1;0;0;0;0;0;1;1;1;1;0;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
147.24

>  <maximal_proj_radius>
10.64

>  <minimal_proj_area>
73.83

>  <minimal_proj_radius>
8.12

$$$$
PE000950
  Mrv0541 05091615182D          

 41 43  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -5.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 39  1  6  0  0  0
  7 40  1  1  0  0  0
 20 41  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000950

>  <SMILES>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35.12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11.19.21.24.27-30.33H.12-13H2.1H3.(H.34.35)/b8-4+.9-5+/t19-.21-.24+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=DJXURFUTIYZESV-BQYLRUKMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.25245034079652

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
530.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H26O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.63

>  <JCHEM_LOGP>
2.3041243726666663

>  <ALOGPS_LOGS>
-3.86

>  <JCHEM_MASS>
530.4774

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.122501882787082

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.18247878948272

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

>  <JCHEM_REFRACTIVITY>
131.2465

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
7.38e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-1-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-3.4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
530.48

>  <empirical_formula>
C26H26O12

>  <atomic_composition_%w>
C (58.87%) - H (4.94%) - O (36.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
127.47

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
2.30

>  <topological_PSA>
200.28

>  <molecular_polarizability>
50.62

>  <molecular_polarizability_avg>
52.25

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	2.30
1.00	2.30
2.00	2.28
3.00	2.08
4.00	1.43
5.00	0.49
6.00	-0.44
7.00	-1.05
8.00	-1.24
9.00	-1.49
10.00	-2.43
11.00	-4.01
12.00	-5.29
13.00	-6.30
14.00	-7.88

>  <Balaba_index>
1.53

>  <Harary_index>
160.37

>  <hyper_Wiener_index>
30108

>  <Platt_index>
132

>  <Randic_index>
18.95

>  <Szeged_index>
7208

>  <Wiener_index>
5336

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
678.77

>  <Accessible_Surface_Area>
712.93

>  <ASA_positive>
517.41

>  <ASA_negative>
195.51

>  <ASA_hydrophobic>
445.43

>  <ASA_polar>
267.49

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.53
10.00	-2.42
11.00	-2.96
12.00	-3.41
13.00	-4.28
14.00	-4.98

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.07
9.00	21.50
10.00	22.44
11.00	22.95
12.00	23.26
13.00	24.14
14.00	24.94

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.60
4.00	5.13
5.00	5.01
6.00	5.00
7.00	4.99
8.00	4.93
9.00	4.50
10.00	3.56
11.00	3.05
12.00	2.74
13.00	1.86
14.00	1.06

>  <refractivity>
131.25

>  <resonant_structures>
161

>  <number_of_bonds>
66

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
12

>  <chain_bonds>
22

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
64

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;1;0;0;0;0;0;1;1;1;1;0;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
145.16

>  <maximal_proj_radius>
10.29

>  <minimal_proj_area>
70.27

>  <minimal_proj_radius>
7.34

$$$$
PE000951
  Mrv0541 05091615192D          

 41 43  0  0  1  0            999 V2000
    7.2500   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5355   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3514   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3921   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2908   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -3.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -2.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3514   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0014   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8264   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3014   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2389   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0639   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480   -4.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244   -5.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -5.8238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 20  1  0  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  6  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 36  1  0  0  0  0
 15 37  1  0  0  0  0
 35 38  1  0  0  0  0
  2 39  1  6  0  0  0
  7 40  1  1  0  0  0
 20 41  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000951

>  <SMILES>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(32)38-26(25(34)35)12-19(30)24(33)21(13-26)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h2-11.19.21.24.27-30.33H.12-13H2.1H3.(H.34.35)/b8-4+.9-5+/t19-.21-.24+.26-/m1/s1

>  <INCHI_KEY>
InChIKey=WBACKTNTXNGGBO-BQYLRUKMSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.17767972014454

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
530.142426296

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H26O12

>  <JCHEM_IUPAC>
(1R.3R.4S.5R)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-4.5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <ALOGPS_LOGP>
2.62

>  <JCHEM_LOGP>
2.3041243726666663

>  <ALOGPS_LOGS>
-3.85

>  <JCHEM_MASS>
530.4774

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.12249609770144

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.17983401757447

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

>  <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

>  <JCHEM_REFRACTIVITY>
131.2465

>  <JCHEM_ROTATABLE_BOND_COUNT>
10

>  <ALOGPS_SOLUBILITY>
7.48e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(1R.3R.4S.5R)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-4.5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <IUPAC_name>
(1R.3R.4S.5R)-3-{[(2E)-3-(3.4-dihydroxyphenyl)prop-2-enoyl]oxy}-4.5-dihydroxy-1-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

>  <mass>
530.48

>  <empirical_formula>
C26H26O12

>  <atomic_composition_%w>
C (58.87%) - H (4.94%) - O (36.19%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
127.34

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
2.30

>  <topological_PSA>
200.28

>  <molecular_polarizability>
50.62

>  <molecular_polarizability_avg>
52.18

>  <rotatable_bonds>
10

>  <SMILES_format>
[H][C@@]1(O)C[C@](C[C@@]([H])(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@]1([H])O)(OC(=O)\C=C\C1=CC=C(O)C(OC)=C1)C(O)=O

>  <logD>
0.00	2.30
1.00	2.30
2.00	2.28
3.00	2.08
4.00	1.42
5.00	0.49
6.00	-0.44
7.00	-1.05
8.00	-1.24
9.00	-1.49
10.00	-2.43
11.00	-4.01
12.00	-5.29
13.00	-6.30
14.00	-7.88

>  <Balaba_index>
1.53

>  <Harary_index>
160.40

>  <hyper_Wiener_index>
30060

>  <Platt_index>
132

>  <Randic_index>
18.95

>  <Szeged_index>
7200

>  <Wiener_index>
5332

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
678.35

>  <Accessible_Surface_Area>
714.54

>  <ASA_positive>
518.98

>  <ASA_negative>
195.57

>  <ASA_hydrophobic>
446.15

>  <ASA_polar>
268.39

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.06
3.00	-0.40
4.00	-0.87
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.08
9.00	-1.53
10.00	-2.42
11.00	-2.96
12.00	-3.41
13.00	-4.28
14.00	-4.98

>  <isoelectric_point>
0.06

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.06
3.00	20.40
4.00	20.87
5.00	20.99
6.00	21.00
7.00	21.01
8.00	21.07
9.00	21.50
10.00	22.44
11.00	22.95
12.00	23.26
13.00	24.14
14.00	24.94

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.94
3.00	5.60
4.00	5.13
5.00	5.01
6.00	5.00
7.00	4.99
8.00	4.93
9.00	4.50
10.00	3.56
11.00	3.05
12.00	2.74
13.00	1.86
14.00	1.06

>  <refractivity>
131.25

>  <resonant_structures>
161

>  <number_of_bonds>
66

>  <number_of_double_bonds>
2

>  <aliphatic_bonds>
28

>  <aromatic_bonds>
12

>  <chain_bonds>
22

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
64

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
0;1;1;1;0;1;1;0;0;0;0;0;1;1;1;1;0;1;1;1;0;0;0;0;0;0;0;0;1;1;1;1;0;1;0;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
144.31

>  <maximal_proj_radius>
10.94

>  <minimal_proj_area>
67.60

>  <minimal_proj_radius>
7.37

$$$$
12122
  Mrv0541 05091615202D          

 11 11  0  0  0  0            999 V2000
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000952

>  <SMILES>
OC(=O)CC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4.9H.5H2.(H.10.11)

>  <INCHI_KEY>
InChIKey=FVMDYYGIDFPZAX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.77270702109774

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
2-(3-hydroxyphenyl)acetic acid

>  <ALOGPS_LOGP>
0.93

>  <JCHEM_LOGP>
1.3074287836666667

>  <ALOGPS_LOGS>
-1.34

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.470982050154852

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988857987295043

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.965684195856604

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
39.3465

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.98e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3-hydroxyphenyl)acetic acid

>  <IUPAC_name>
2-(3-hydroxyphenyl)acetic acid

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
30.01

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.31

>  <topological_PSA>
57.53

>  <molecular_polarizability>
15.15

>  <molecular_polarizability_avg>
14.77

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)CC1=CC(O)=CC=C1

>  <logD>
0.00	1.31
1.00	1.31
2.00	1.30
3.00	1.27
4.00	1.01
5.00	0.27
6.00	-0.69
7.00	-1.58
8.00	-2.11
9.00	-2.33
10.00	-2.85
11.00	-3.69
12.00	-4.28
13.00	-4.43
14.00	-4.45

>  <Balaba_index>
2.02

>  <Harary_index>
25.78

>  <hyper_Wiener_index>
383

>  <Platt_index>
28

>  <Randic_index>
5.18

>  <Szeged_index>
242

>  <Wiener_index>
162

>  <Wiener_polarity>
11

>  <vdwaals_surface_area>
216.14

>  <Accessible_Surface_Area>
315.29

>  <ASA_positive>
178.49

>  <ASA_negative>
136.80

>  <ASA_hydrophobic>
192.46

>  <ASA_polar>
122.83

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.09
4.00	-0.50
5.00	-0.91
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.25
10.00	-1.77
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.09
4.00	6.50
5.00	6.91
6.00	6.99
7.00	7.00
8.00	7.03
9.00	7.25
10.00	7.77
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.91
4.00	1.50
5.00	1.09
6.00	1.01
7.00	1.00
8.00	0.97
9.00	0.75
10.00	0.23
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
39.35

>  <resonant_structures>
3

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
48.90

>  <maximal_proj_radius>
4.86

>  <minimal_proj_area>
28.55

>  <minimal_proj_radius>
3.77

$$$$
11970
  Mrv0541 05091615212D          

 11 11  0  0  0  0            999 V2000
    2.0930   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000953

>  <SMILES>
OC(=O)CC1=CC=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4.9H.5H2.(H.10.11)

>  <INCHI_KEY>
InChIKey=CCVYRRGZDBSHFU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.652390641598789

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
2-(2-hydroxyphenyl)acetic acid

>  <ALOGPS_LOGP>
0.99

>  <JCHEM_LOGP>
1.3074287836666667

>  <ALOGPS_LOGS>
-1.38

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.378885030635097

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.0007146877626125

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.017511950103068

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
39.3465

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
6.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyphenyl)acetic acid

>  <IUPAC_name>
2-(2-hydroxyphenyl)acetic acid

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
28.87

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.31

>  <topological_PSA>
57.53

>  <molecular_polarizability>
15.15

>  <molecular_polarizability_avg>
14.65

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)CC1=C(O)C=CC=C1

>  <logD>
0.00	1.31
1.00	1.31
2.00	1.30
3.00	1.27
4.00	1.01
5.00	0.27
6.00	-0.68
7.00	-1.58
8.00	-2.11
9.00	-2.36
10.00	-2.92
11.00	-3.76
12.00	-4.30
13.00	-4.43
14.00	-4.44

>  <Balaba_index>
2.08

>  <Harary_index>
25.98

>  <hyper_Wiener_index>
362

>  <Platt_index>
28

>  <Randic_index>
5.20

>  <Szeged_index>
234

>  <Wiener_index>
158

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
215.53

>  <Accessible_Surface_Area>
305.13

>  <ASA_positive>
183.57

>  <ASA_negative>
121.56

>  <ASA_hydrophobic>
197.18

>  <ASA_polar>
107.95

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.09
4.00	-0.50
5.00	-0.91
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.29
10.00	-1.81
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.09
4.00	6.50
5.00	6.91
6.00	6.99
7.00	7.00
8.00	7.04
9.00	7.29
10.00	7.81
11.00	7.98
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.91
4.00	1.50
5.00	1.09
6.00	1.01
7.00	1.00
8.00	0.96
9.00	0.71
10.00	0.19
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
39.35

>  <resonant_structures>
3

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
49.20

>  <maximal_proj_radius>
4.78

>  <minimal_proj_area>
28.28

>  <minimal_proj_radius>
3.59

$$$$
68144
  Mrv0541 05091615222D          

 14 14  0  0  0  0            999 V2000
    3.7935   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000955

>  <SMILES>
OC(=O)CNC(=O)CC1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H.6-7H2.(H.11.12)(H.13.14)

>  <INCHI_KEY>
InChIKey=UTYVDVLMYQPLQB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.154553051359905

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
193.073893223

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H11NO3

>  <JCHEM_IUPAC>
2-(2-phenylacetamido)acetic acid

>  <ALOGPS_LOGP>
0.51

>  <JCHEM_LOGP>
0.5057108656666667

>  <ALOGPS_LOGS>
-2.46

>  <JCHEM_MASS>
193.1992

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
15.646653717913559

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.985264180486056

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.7652219342937445

>  <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

>  <JCHEM_REFRACTIVITY>
50.16910000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phenylacetylglycine

>  <IUPAC_name>
2-(2-phenylacetamido)acetic acid

>  <mass>
193.20

>  <empirical_formula>
C10H11NO3

>  <atomic_composition_%w>
C (62.17%) - H (5.74%) - N (7.25%) - O (24.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.82

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
0.51

>  <topological_PSA>
66.40

>  <molecular_polarizability>
19.44

>  <molecular_polarizability_avg>
19.15

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)CNC(=O)CC1=CC=CC=C1

>  <logD>
0.00	0.50
1.00	0.51
2.00	0.50
3.00	0.46
4.00	0.20
5.00	-0.55
6.00	-1.50
7.00	-2.39
8.00	-2.90
9.00	-3.01
10.00	-3.02
11.00	-3.02
12.00	-3.02
13.00	-3.02
14.00	-3.03

>  <Balaba_index>
2.09

>  <Harary_index>
35.75

>  <hyper_Wiener_index>
1083

>  <Platt_index>
34

>  <Randic_index>
6.68

>  <Szeged_index>
452

>  <Wiener_index>
353

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
282.01

>  <Accessible_Surface_Area>
386.35

>  <ASA_positive>
235.78

>  <ASA_negative>
150.57

>  <ASA_hydrophobic>
268.94

>  <ASA_polar>
117.40

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.09
4.00	-0.51
5.00	-0.91
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.02

>  <isoelectric_point>
0.60

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.09
4.00	6.51
5.00	6.91
6.00	6.99
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.04

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.91
4.00	1.49
5.00	1.09
6.00	1.01
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	1.00
14.00	0.98

>  <refractivity>
50.17

>  <resonant_structures>
9

>  <number_of_bonds>
25

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
25

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;0;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.00

>  <maximal_proj_radius>
6.17

>  <minimal_proj_area>
36.49

>  <minimal_proj_radius>
4.33

$$$$
999
  Mrv0541 05091615232D          

 10 10  0  0  0  0            999 V2000
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000956

>  <SMILES>
OC(=O)CC1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H.6H2.(H.9.10)

>  <INCHI_KEY>
InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
13.843394265375906

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
136.0524295

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O2

>  <JCHEM_IUPAC>
2-phenylacetic acid

>  <ALOGPS_LOGP>
1.72

>  <JCHEM_LOGP>
1.610994105333333

>  <ALOGPS_LOGS>
-1.58

>  <JCHEM_MASS>
136.1479

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.546943579612796

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
37.36560000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
3.61e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
phenylacetic acid

>  <IUPAC_name>
2-phenylacetic acid

>  <mass>
136.15

>  <empirical_formula>
C8H8O2

>  <atomic_composition_%w>
C (70.57%) - H (5.92%) - O (23.5%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
37.44

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
1.61

>  <topological_PSA>
37.30

>  <molecular_polarizability>
14.52

>  <molecular_polarizability_avg>
13.84

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(=O)CC1=CC=CC=C1

>  <logD>
0.00	1.61
1.00	1.61
2.00	1.61
3.00	1.60
4.00	1.50
5.00	1.03
6.00	0.15
7.00	-0.81
8.00	-1.58
9.00	-1.87
10.00	-1.91
11.00	-1.92
12.00	-1.92
13.00	-1.92
14.00	-1.92

>  <Balaba_index>
2.13

>  <Harary_index>
22.08

>  <hyper_Wiener_index>
287

>  <Platt_index>
24

>  <Randic_index>
4.79

>  <Szeged_index>
189

>  <Wiener_index>
126

>  <Wiener_polarity>
9

>  <vdwaals_surface_area>
204.89

>  <Accessible_Surface_Area>
307.51

>  <ASA_positive>
182.97

>  <ASA_negative>
124.54

>  <ASA_hydrophobic>
226.94

>  <ASA_polar>
80.57

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.03
4.00	-0.22
5.00	-0.74
6.00	-0.97
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.03
4.00	4.22
5.00	4.74
6.00	4.97
7.00	5.00
8.00	5.00
9.00	5.00
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.97
4.00	0.78
5.00	0.26
6.00	0.03
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
37.37

>  <resonant_structures>
3

>  <number_of_bonds>
18

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
6

>  <chain_bonds>
4

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
18

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
47.49

>  <maximal_proj_radius>
4.83

>  <minimal_proj_area>
26.35

>  <minimal_proj_radius>
3.33

$$$$
328
  Mrv0541 05091615242D          

 12 12  0  0  1  0            999 V2000
    1.6500    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000957

>  <SMILES>
OC(C(O)=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4.7.9-10H.(H.11.12)

>  <INCHI_KEY>
InChIKey=YHXHKYRQLYQUIH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.609448367405573

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
168.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O4

>  <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <ALOGPS_LOGP>
0.86

>  <JCHEM_LOGP>
0.5922703229999999

>  <ALOGPS_LOGS>
-1.34

>  <JCHEM_MASS>
168.1467

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.475213707677849

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822787

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659

>  <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

>  <JCHEM_REFRACTIVITY>
40.68470000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.69e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-hydroxymandelic acid

>  <IUPAC_name>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

>  <mass>
168.15

>  <empirical_formula>
C8H8O4

>  <atomic_composition_%w>
C (57.14%) - H (4.8%) - O (38.06%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.87

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.59

>  <topological_PSA>
77.76

>  <molecular_polarizability>
15.82

>  <molecular_polarizability_avg>
15.61

>  <rotatable_bonds>
2

>  <SMILES_format>
OC(C(O)=O)C1=CC=C(O)C=C1

>  <logD>
0.00	0.59
1.00	0.59
2.00	0.57
3.00	0.42
4.00	-0.18
5.00	-1.11
6.00	-2.05
7.00	-2.71
8.00	-2.92
9.00	-3.06
10.00	-3.57
11.00	-4.40
12.00	-5.00
13.00	-5.23
14.00	-5.64

>  <Balaba_index>
2.34

>  <Harary_index>
29.85

>  <hyper_Wiener_index>
495

>  <Platt_index>
32

>  <Randic_index>
5.61

>  <Szeged_index>
298

>  <Wiener_index>
202

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
222.49

>  <Accessible_Surface_Area>
307.92

>  <ASA_positive>
161.75

>  <ASA_negative>
146.17

>  <ASA_hydrophobic>
151.21

>  <ASA_polar>
156.72

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.05
3.00	-0.33
4.00	-0.83
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.03
9.00	-1.25
10.00	-1.77
11.00	-1.97
12.00	-2.02
13.00	-2.16
14.00	-2.66

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.05
3.00	8.33
4.00	8.83
5.00	8.98
6.00	9.00
7.00	9.00
8.00	9.03
9.00	9.25
10.00	9.77
11.00	9.97
12.00	10.02
13.00	10.16
14.00	10.66

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.95
3.00	2.67
4.00	2.17
5.00	2.02
6.00	2.00
7.00	2.00
8.00	1.97
9.00	1.75
10.00	1.23
11.00	1.03
12.00	0.98
13.00	0.84
14.00	0.34

>  <refractivity>
40.68

>  <resonant_structures>
3

>  <number_of_bonds>
20

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
20

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
50.08

>  <maximal_proj_radius>
5.06

>  <minimal_proj_area>
30.71

>  <minimal_proj_radius>
3.43

$$$$
439616
  Mrv0541 05091615252D          

 11 11  0  0  1  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000958

>  <SMILES>
O[C@H](C(O)=O)C1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5.7.9H.(H.10.11)/t7-/m0/s1

>  <INCHI_KEY>
InChIKey=IWYDHOAUDWTVEP-ZETCQYMHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.635553295523007

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylacetic acid

>  <ALOGPS_LOGP>
0.66

>  <JCHEM_LOGP>
0.8958356446666668

>  <ALOGPS_LOGS>
-0.96

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
13.568490699995834

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.751233575646761

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.110158859648652

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
38.7038

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.68e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(R)-mandelic acid

>  <IUPAC_name>
(2S)-2-hydroxy-2-phenylacetic acid

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
81.93

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
0.90

>  <topological_PSA>
57.53

>  <molecular_polarizability>
15.16

>  <molecular_polarizability_avg>
14.64

>  <rotatable_bonds>
2

>  <SMILES_format>
O[C@H](C(O)=O)C1=CC=CC=C1

>  <logD>
0.00	0.90
1.00	0.90
2.00	0.89
3.00	0.82
4.00	0.45
5.00	-0.37
6.00	-1.33
7.00	-2.17
8.00	-2.56
9.00	-2.63
10.00	-2.63
11.00	-2.63
12.00	-2.65
13.00	-2.74
14.00	-3.20

>  <Balaba_index>
2.11

>  <Harary_index>
26.12

>  <hyper_Wiener_index>
353

>  <Platt_index>
28

>  <Randic_index>
5.22

>  <Szeged_index>
228

>  <Wiener_index>
156

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
211.88

>  <Accessible_Surface_Area>
299.07

>  <ASA_positive>
166.60

>  <ASA_negative>
132.47

>  <ASA_hydrophobic>
186.11

>  <ASA_polar>
112.96

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.15
4.00	-0.64
5.00	-0.95
6.00	-0.99
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.03
13.00	-1.21
14.00	-1.73

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.02
3.00	6.15
4.00	6.64
5.00	6.95
6.00	6.99
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.03
13.00	7.21
14.00	7.73

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.98
3.00	1.85
4.00	1.36
5.00	1.05
6.00	1.01
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	0.97
13.00	0.79
14.00	0.27

>  <refractivity>
38.70

>  <resonant_structures>
3

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
46.76

>  <maximal_proj_radius>
4.79

>  <minimal_proj_area>
30.27

>  <minimal_proj_radius>
3.54

$$$$
PE000959
  Mrv0541 05091615262D          

 13 13  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000959

>  <SMILES>
OC(CC(O)=O)C1=CC=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4.8.10-11H.5H2.(H.12.13)

>  <INCHI_KEY>
InChIKey=KHTAGVZHYUZYMF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.731600111861162

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
182.057908808

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O4

>  <JCHEM_IUPAC>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
0.68

>  <JCHEM_LOGP>
0.677093841666667

>  <ALOGPS_LOGS>
-1.46

>  <JCHEM_MASS>
182.1733

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.366546387463833

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9429308279967894

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.1637676884793553

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
45.309000000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
6.31e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

>  <IUPAC_name>
3-hydroxy-3-(3-hydroxyphenyl)propanoic acid

>  <mass>
182.17

>  <empirical_formula>
C9H10O4

>  <atomic_composition_%w>
C (59.34%) - H (5.53%) - O (35.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
8.49

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.68

>  <topological_PSA>
77.76

>  <molecular_polarizability>
17.64

>  <molecular_polarizability_avg>
17.73

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(CC(O)=O)C1=CC=CC(O)=C1

>  <logD>
0.00	0.68
1.00	0.68
2.00	0.67
3.00	0.63
4.00	0.35
5.00	-0.42
6.00	-1.37
7.00	-2.26
8.00	-2.76
9.00	-2.99
10.00	-3.56
11.00	-4.40
12.00	-4.94
13.00	-5.07
14.00	-5.17

>  <Balaba_index>
2.14

>  <Harary_index>
33.32

>  <hyper_Wiener_index>
672

>  <Platt_index>
34

>  <Randic_index>
6.09

>  <Szeged_index>
360

>  <Wiener_index>
258

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
253.69

>  <Accessible_Surface_Area>
336.55

>  <ASA_positive>
204.78

>  <ASA_negative>
131.77

>  <ASA_hydrophobic>
190.93

>  <ASA_polar>
145.62

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.53
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.30
10.00	-1.81
11.00	-1.98
12.00	-2.00
13.00	-2.02
14.00	-2.19

>  <isoelectric_point>
0.40

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.10
4.00	8.53
5.00	8.92
6.00	8.99
7.00	9.00
8.00	9.04
9.00	9.30
10.00	9.81
11.00	9.98
12.00	10.00
13.00	10.02
14.00	10.19

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.90
4.00	2.47
5.00	2.08
6.00	2.01
7.00	2.00
8.00	1.96
9.00	1.70
10.00	1.19
11.00	1.02
12.00	1.00
13.00	0.98
14.00	0.81

>  <refractivity>
45.31

>  <resonant_structures>
3

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
7

>  <aromatic_bonds>
6

>  <chain_bonds>
7

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
7

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
56.16

>  <maximal_proj_radius>
5.81

>  <minimal_proj_area>
29.73

>  <minimal_proj_radius>
3.71

$$$$
PE000960
  Mrv0541 05091615272D          

 15 15  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000960

>  <SMILES>
COC(CC1=CC=C(O)C(O)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4.9.11-12H.5H2.1H3.(H.13.14)

>  <INCHI_KEY>
InChIKey=YNFNAIPTIVRKBR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.35829076285009

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
212.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O5

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-2-methoxypropanoic acid

>  <ALOGPS_LOGP>
1.27

>  <JCHEM_LOGP>
1.2204927099999998

>  <ALOGPS_LOGS>
-1.91

>  <JCHEM_MASS>
212.1993

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.284930799847551

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3783216583437334

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.19528857827439

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
52.171800000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-2-methoxypropanoic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-2-methoxypropanoic acid

>  <mass>
212.20

>  <empirical_formula>
C10H12O5

>  <atomic_composition_%w>
C (56.6%) - H (5.7%) - O (37.7%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
74.93

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
1.22

>  <topological_PSA>
86.99

>  <molecular_polarizability>
20.20

>  <molecular_polarizability_avg>
20.36

>  <rotatable_bonds>
4

>  <SMILES_format>
COC(CC1=CC=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	1.22
1.00	1.22
2.00	1.20
3.00	1.07
4.00	0.51
5.00	-0.41
6.00	-1.35
7.00	-2.05
8.00	-2.30
9.00	-2.49
10.00	-3.09
11.00	-3.91
12.00	-4.46
13.00	-4.93
14.00	-5.73

>  <Balaba_index>
2.22

>  <Harary_index>
41.37

>  <hyper_Wiener_index>
1103

>  <Platt_index>
40

>  <Randic_index>
7.04

>  <Szeged_index>
530

>  <Wiener_index>
386

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
301.98

>  <Accessible_Surface_Area>
382.22

>  <ASA_positive>
263.44

>  <ASA_negative>
118.78

>  <ASA_hydrophobic>
228.27

>  <ASA_polar>
153.95

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.05
9.00	-1.34
10.00	-1.84
11.00	-2.01
12.00	-2.26
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.04
3.00	10.30
4.00	10.81
5.00	10.98
6.00	11.00
7.00	11.00
8.00	11.05
9.00	11.34
10.00	11.84
11.00	12.00
12.00	12.15
13.00	12.65
14.00	12.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.96
3.00	2.70
4.00	2.19
5.00	2.02
6.00	2.00
7.00	2.00
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
52.17

>  <resonant_structures>
3

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
62.03

>  <maximal_proj_radius>
6.15

>  <minimal_proj_area>
36.73

>  <minimal_proj_radius>
4.02

$$$$
PE000961
  Mrv0541 05091615282D          

 12 12  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000961

>  <SMILES>
OC(=O)CCC1=CC=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3.6.10H.4-5H2.(H.11.12)

>  <INCHI_KEY>
InChIKey=QVWAEZJXDYOKEH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.89024686992376

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
3-(3-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.14

>  <JCHEM_LOGP>
1.7519974486666663

>  <ALOGPS_LOGS>
-1.77

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.466811432900812

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.214566239011227

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.964060407587341

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
43.947500000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.80e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyphenylpropionic acid

>  <IUPAC_name>
3-(3-hydroxyphenyl)propanoic acid

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
6.66

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.75

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.98

>  <molecular_polarizability_avg>
16.89

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CCC1=CC=CC(O)=C1

>  <logD>
0.00	1.75
1.00	1.75
2.00	1.75
3.00	1.73
4.00	1.55
5.00	0.90
6.00	-0.03
7.00	-0.96
8.00	-1.60
9.00	-1.88
10.00	-2.41
11.00	-3.24
12.00	-3.84
13.00	-3.99
14.00	-4.01

>  <Balaba_index>
2.14

>  <Harary_index>
28.92

>  <hyper_Wiener_index>
577

>  <Platt_index>
30

>  <Randic_index>
5.68

>  <Szeged_index>
309

>  <Wiener_index>
218

>  <Wiener_polarity>
12

>  <vdwaals_surface_area>
246.68

>  <Accessible_Surface_Area>
343.60

>  <ASA_positive>
208.67

>  <ASA_negative>
134.93

>  <ASA_hydrophobic>
217.71

>  <ASA_polar>
125.89

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.06
4.00	-0.38
5.00	-0.86
6.00	-0.98
7.00	-1.00
8.00	-1.03
9.00	-1.25
10.00	-1.77
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.06
4.00	6.38
5.00	6.86
6.00	6.98
7.00	7.00
8.00	7.03
9.00	7.25
10.00	7.77
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.94
4.00	1.62
5.00	1.14
6.00	1.02
7.00	1.00
8.00	0.97
9.00	0.75
10.00	0.23
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.95

>  <resonant_structures>
3

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.86

>  <maximal_proj_radius>
5.78

>  <minimal_proj_area>
26.43

>  <minimal_proj_radius>
3.79

$$$$
PE000962
  Mrv0541 05091615292D          

 18 18  0  0  0  0            999 V2000
    0.8081   -3.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -2.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -3.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    1.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515   -3.7673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -4.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -4.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640   -3.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000962

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(CCC(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O7S/c1-16-9-6-7(3-5-10(11)12)2-4-8(9)17-18(13.14)15/h2.4.6H.3.5H2.1H3.(H.11.12)(H.13.14.15)

>  <INCHI_KEY>
InChIKey=UMCDODPBPQMWQP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.16801108997156

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
276.030373428

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O7S

>  <JCHEM_IUPAC>
3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid

>  <ALOGPS_LOGP>
-0.55

>  <JCHEM_LOGP>
1.1190128366666663

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
276.263

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.382993714196897

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1818453597103042

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.918530632378048

>  <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

>  <JCHEM_REFRACTIVITY>
60.40250000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
5.81e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid

>  <IUPAC_name>
3-[3-methoxy-4-(sulfooxy)phenyl]propanoic acid

>  <mass>
276.26

>  <empirical_formula>
C10H12O7S

>  <atomic_composition_%w>
C (43.48%) - H (4.38%) - O (40.54%) - S (11.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-0.17

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
1.12

>  <topological_PSA>
110.13

>  <molecular_polarizability>
24.42

>  <molecular_polarizability_avg>
25.17

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC(CCC(O)=O)=CC=C1OS(O)(=O)=O

>  <logD>
0.00	-0.85
1.00	-1.20
2.00	-1.27
3.00	-1.41
4.00	-1.97
5.00	-2.88
6.00	-3.83
7.00	-4.53
8.00	-4.75
9.00	-4.78
10.00	-4.79
11.00	-4.79
12.00	-4.79
13.00	-4.79
14.00	-4.79

>  <Balaba_index>
2.44

>  <Harary_index>
53.82

>  <hyper_Wiener_index>
2213

>  <Platt_index>
50

>  <Randic_index>
8.31

>  <Szeged_index>
901

>  <Wiener_index>
661

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
373.13

>  <Accessible_Surface_Area>
484.22

>  <ASA_positive>
275.15

>  <ASA_negative>
209.07

>  <ASA_hydrophobic>
337.11

>  <ASA_polar>
147.11

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.04
3.00	-1.29
4.00	-1.81
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	12.99
1.00	13.00
2.00	13.04
3.00	13.29
4.00	13.81
5.00	13.98
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	1.00
2.00	0.96
3.00	0.71
4.00	0.19
5.00	0.02
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
60.40

>  <resonant_structures>
36

>  <number_of_bonds>
30

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
30

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;0;0;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
76.40

>  <maximal_proj_radius>
7.15

>  <minimal_proj_area>
38.35

>  <minimal_proj_radius>
4.49

$$$$
PE000964
  Mrv0541 05091615302D          

 30 31  0  0  0  0            999 V2000
    0.2198   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -1.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    2.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    2.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -2.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9343   -3.8394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6488   -3.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6488   -2.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9343   -2.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3633   -2.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633   -3.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2091   -3.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -4.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183   -4.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903   -3.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646   -1.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 19 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 26  1  6  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000964

>  <SMILES>
[H][C@@]1(OC2=C(O)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1.3.5.10-13.15-16.19-21H.2.4H2.(H.17.18)(H.22.23)/t10-.11-.12+.13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=AELQNMHOLDHBFA-DKBOKBLXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.588222300025485

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
358.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C15H18O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.09

>  <JCHEM_LOGP>
-0.49936142833333336

>  <ALOGPS_LOGS>
-1.63

>  <JCHEM_MASS>
358.2974

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.716731374701519

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0131597965048678

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976151733

>  <JCHEM_POLAR_SURFACE_AREA>
173.98

>  <JCHEM_REFRACTIVITY>
77.9402

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
8.41e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[5-(2-carboxyethyl)-2-hydroxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
358.30

>  <empirical_formula>
C15H18O10

>  <atomic_composition_%w>
C (50.28%) - H (5.06%) - O (44.65%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
132.90

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
6

>  <logP>
-0.50

>  <topological_PSA>
173.98

>  <molecular_polarizability>
31.42

>  <molecular_polarizability_avg>
32.54

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=C(O)C=CC(CCC(O)=O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.50
1.00	-0.50
2.00	-0.54
3.00	-0.83
4.00	-1.97
5.00	-3.78
6.00	-5.66
7.00	-7.03
8.00	-7.49
9.00	-7.62
10.00	-7.97
11.00	-8.77
12.00	-9.65
13.00	-10.68
14.00	-12.32

>  <Balaba_index>
1.82

>  <Harary_index>
90.16

>  <hyper_Wiener_index>
6027

>  <Platt_index>
104

>  <Randic_index>
13.43

>  <Szeged_index>
2284

>  <Wiener_index>
1552

>  <Wiener_polarity>
40

>  <vdwaals_surface_area>
459.38

>  <Accessible_Surface_Area>
467.16

>  <ASA_positive>
290.27

>  <ASA_negative>
176.89

>  <ASA_hydrophobic>
216.13

>  <ASA_polar>
251.03

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.11
3.00	-0.65
4.00	-1.56
5.00	-1.94
6.00	-1.99
7.00	-2.00
8.00	-2.02
9.00	-2.14
10.00	-2.63
11.00	-3.01
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.09
3.00	20.62
4.00	21.60
5.00	21.95
6.00	21.99
7.00	22.00
8.00	22.02
9.00	22.14
10.00	22.62
11.00	23.00
12.00	23.40
13.00	24.23
14.00	24.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.91
3.00	5.38
4.00	4.40
5.00	4.05
6.00	4.01
7.00	4.00
8.00	3.98
9.00	3.86
10.00	3.38
11.00	3.00
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
77.94

>  <resonant_structures>
9

>  <number_of_bonds>
44

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
6

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
43

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
87.05

>  <maximal_proj_radius>
6.78

>  <minimal_proj_area>
57.59

>  <minimal_proj_radius>
5.47

$$$$
PE000965
  Mrv0541 05091615302D          

 17 17  0  0  0  0            999 V2000
   -0.4736   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409   -1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9553   -1.4251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -2.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -0.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000965

>  <SMILES>
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13.14)15/h1.3.5.10H.2.4H2.(H.11.12)(H.13.14.15)

>  <INCHI_KEY>
InChIKey=MIMULQQHBAZGER-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
23.03018923323477

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
262.014723364

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O7S

>  <JCHEM_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

>  <ALOGPS_LOGP>
-0.63

>  <JCHEM_LOGP>
1.6231187806666667

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
262.237

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.2720461590803804

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2315730809219554

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.413439904857456

>  <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

>  <JCHEM_REFRACTIVITY>
55.92020000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
2.15e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

>  <IUPAC_name>
3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid

>  <mass>
262.24

>  <empirical_formula>
C9H10O7S

>  <atomic_composition_%w>
C (41.22%) - H (3.84%) - O (42.71%) - S (12.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-13.40

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
3

>  <logP>
1.62

>  <topological_PSA>
121.13

>  <molecular_polarizability>
22.54

>  <molecular_polarizability_avg>
23.03

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1

>  <logD>
0.00	-0.38
1.00	-0.70
2.00	-0.77
3.00	-0.94
4.00	-1.55
5.00	-2.48
6.00	-3.42
7.00	-4.07
8.00	-4.26
9.00	-4.31
10.00	-4.51
11.00	-5.16
12.00	-5.94
13.00	-6.31
14.00	-6.38

>  <Balaba_index>
2.28

>  <Harary_index>
49.58

>  <hyper_Wiener_index>
1767

>  <Platt_index>
48

>  <Randic_index>
7.78

>  <Szeged_index>
754

>  <Wiener_index>
558

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
335.41

>  <Accessible_Surface_Area>
438.64

>  <ASA_positive>
212.03

>  <ASA_negative>
226.60

>  <ASA_hydrophobic>
268.53

>  <ASA_polar>
170.11

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.05
3.00	-1.35
4.00	-1.84
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.01
9.00	-2.06
10.00	-2.41
11.00	-2.87
12.00	-2.99
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	12.99
1.00	13.00
2.00	13.05
3.00	13.35
4.00	13.84
5.00	13.98
6.00	14.00
7.00	14.00
8.00	14.01
9.00	14.06
10.00	14.41
11.00	14.87
12.00	14.99
13.00	15.00
14.00	15.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	1.95
3.00	1.65
4.00	1.16
5.00	1.02
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.94
10.00	0.59
11.00	0.13
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
55.92

>  <resonant_structures>
36

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
70.80

>  <maximal_proj_radius>
6.36

>  <minimal_proj_area>
37.04

>  <minimal_proj_radius>
4.64

$$$$
14340
  Mrv0541 05091615312D          

 14 14  0  0  0  0            999 V2000
    3.5220    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000966

>  <SMILES>
COC1=C(O)C=CC(CCC(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2.4.6.11H.3.5H2.1H3.(H.12.13)

>  <INCHI_KEY>
InChIKey=BOLQJTPHPSDZHR-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
19.830266704436426

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
196.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O4

>  <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.03

>  <JCHEM_LOGP>
1.5943261829999997

>  <ALOGPS_LOGS>
-2.18

>  <JCHEM_MASS>
196.1999

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.946560494761734

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9524008986487043

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.892121858205717

>  <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

>  <JCHEM_REFRACTIVITY>
50.410700000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <IUPAC_name>
3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <mass>
196.20

>  <empirical_formula>
C10H12O4

>  <atomic_composition_%w>
C (61.22%) - H (6.16%) - O (32.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
24.35

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
1.59

>  <topological_PSA>
66.76

>  <molecular_polarizability>
19.53

>  <molecular_polarizability_avg>
19.83

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(CCC(O)=O)=C1

>  <logD>
0.00	1.59
1.00	1.59
2.00	1.59
3.00	1.55
4.00	1.27
5.00	0.51
6.00	-0.44
7.00	-1.33
8.00	-1.82
9.00	-1.97
10.00	-2.26
11.00	-2.99
12.00	-3.75
13.00	-4.06
14.00	-4.11

>  <Balaba_index>
2.27

>  <Harary_index>
36.81

>  <hyper_Wiener_index>
945

>  <Platt_index>
36

>  <Randic_index>
6.63

>  <Szeged_index>
466

>  <Wiener_index>
330

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
294.26

>  <Accessible_Surface_Area>
403.17

>  <ASA_positive>
275.99

>  <ASA_negative>
127.18

>  <ASA_hydrophobic>
267.73

>  <ASA_polar>
135.44

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.53
5.00	-0.92
6.00	-0.99
7.00	-1.00
8.00	-1.01
9.00	-1.10
10.00	-1.53
11.00	-1.92
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.10
4.00	8.53
5.00	8.92
6.00	8.99
7.00	9.00
8.00	9.01
9.00	9.10
10.00	9.53
11.00	9.92
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.90
4.00	1.47
5.00	1.08
6.00	1.01
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.47
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
50.41

>  <resonant_structures>
3

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
26

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
63.98

>  <maximal_proj_radius>
6.14

>  <minimal_proj_area>
31.65

>  <minimal_proj_radius>
4.24

$$$$
PE000967
  Mrv0541 05091615322D          

 31 32  0  0  0  0            999 V2000
    0.7648   -3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -3.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -4.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -4.9919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3372   -4.5794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3372   -3.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227   -3.3419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9082   -3.7544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6227   -2.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -3.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -5.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -5.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -4.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -2.9314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 11  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  1  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 16 27  1  6  0  0  0
 17 28  1  1  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000967

>  <SMILES>
[H][C@@]1(OC2=C(OC)C=C(CCC(O)=O)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2.4.6.11-14.16.19-21H.3.5H2.1H3.(H.17.18)(H.22.23)/t11-.12-.13+.14-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=KYERCTIKYSSKPA-JHZZJYKESA-N

>  <JCHEM_ACCEPTOR_COUNT>
10

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.01617759285898

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
372.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C16H20O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.24

>  <JCHEM_LOGP>
-0.35346737233333336

>  <ALOGPS_LOGS>
-1.88

>  <JCHEM_MASS>
372.324

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.835253936211924

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0453502553688554

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573373

>  <JCHEM_POLAR_SURFACE_AREA>
162.98

>  <JCHEM_REFRACTIVITY>
82.4225

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.96e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[4-(2-carboxyethyl)-2-methoxyphenoxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
372.32

>  <empirical_formula>
C16H20O10

>  <atomic_composition_%w>
C (51.61%) - H (5.41%) - O (42.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
141.14

>  <H_bonds_acceptors>
10

>  <H_bonds_donors>
5

>  <logP>
-0.35

>  <topological_PSA>
162.98

>  <molecular_polarizability>
33.29

>  <molecular_polarizability_avg>
35.03

>  <rotatable_bonds>
7

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(CCC(O)=O)C=C2OC)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.35
1.00	-0.36
2.00	-0.39
3.00	-0.66
4.00	-1.72
5.00	-3.49
6.00	-5.37
7.00	-6.79
8.00	-7.32
9.00	-7.40
10.00	-7.41
11.00	-7.44
12.00	-7.63
13.00	-8.42
14.00	-10.03

>  <Balaba_index>
1.96

>  <Harary_index>
94.99

>  <hyper_Wiener_index>
7221

>  <Platt_index>
106

>  <Randic_index>
13.97

>  <Szeged_index>
2606

>  <Wiener_index>
1761

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
496.44

>  <Accessible_Surface_Area>
525.84

>  <ASA_positive>
355.13

>  <ASA_negative>
170.71

>  <ASA_hydrophobic>
294.09

>  <ASA_polar>
231.75

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.10
3.00	-0.60
4.00	-1.49
5.00	-1.92
6.00	-1.99
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.01
11.00	-2.06
12.00	-2.45
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
20

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	20.00
1.00	20.01
2.00	20.08
3.00	20.57
4.00	21.52
5.00	21.93
6.00	21.99
7.00	22.00
8.00	22.00
9.00	22.00
10.00	22.01
11.00	22.06
12.00	22.41
13.00	23.23
14.00	23.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.92
3.00	4.43
4.00	3.48
5.00	3.07
6.00	3.01
7.00	3.00
8.00	3.00
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
82.42

>  <resonant_structures>
9

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
46

>  <aliphatic_atoms>
20

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;0;0;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
92.91

>  <maximal_proj_radius>
8.34

>  <minimal_proj_area>
55.61

>  <minimal_proj_radius>
5.12

$$$$
PE000968
  Mrv0541 05091615332D          

 16 16  0  0  0  0            999 V2000
   -1.1491    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    4.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    4.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000968

>  <SMILES>
COC1=CC(CCC(O)=O)=CC(OC)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6.14H.3-4H2.1-2H3.(H.12.13)

>  <INCHI_KEY>
InChIKey=BPPVOXVSMSXBEI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.737556040307645

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
226.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H14O5

>  <JCHEM_IUPAC>
3-(4-hydroxy-3.5-dimethoxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.08

>  <JCHEM_LOGP>
1.4366549173333334

>  <ALOGPS_LOGS>
-2.42

>  <JCHEM_MASS>
226.2259

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.340881769266202

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.772429754231048

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.602923868376613

>  <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

>  <JCHEM_REFRACTIVITY>
56.873900000000006

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.62e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3.5-dimethoxyphenyl)propanoic acid

>  <IUPAC_name>
3-(4-hydroxy-3.5-dimethoxyphenyl)propanoic acid

>  <mass>
226.23

>  <empirical_formula>
C11H14O5

>  <atomic_composition_%w>
C (58.4%) - H (6.24%) - O (35.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
41.85

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
1.44

>  <topological_PSA>
75.99

>  <molecular_polarizability>
22.08

>  <molecular_polarizability_avg>
22.74

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(CCC(O)=O)=CC(OC)=C1O

>  <logD>
0.00	1.44
1.00	1.44
2.00	1.43
3.00	1.37
4.00	1.01
5.00	0.19
6.00	-0.77
7.00	-1.62
8.00	-2.03
9.00	-2.25
10.00	-2.82
11.00	-3.64
12.00	-4.12
13.00	-4.22
14.00	-4.23

>  <Balaba_index>
2.48

>  <Harary_index>
45.65

>  <hyper_Wiener_index>
1340

>  <Platt_index>
42

>  <Randic_index>
7.58

>  <Szeged_index>
641

>  <Wiener_index>
457

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
342.15

>  <Accessible_Surface_Area>
464.56

>  <ASA_positive>
349.23

>  <ASA_negative>
115.33

>  <ASA_hydrophobic>
319.31

>  <ASA_polar>
145.26

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.02
3.00	-0.14
4.00	-0.63
5.00	-0.94
6.00	-0.99
7.00	-1.00
8.00	-1.04
9.00	-1.31
10.00	-1.82
11.00	-1.98
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.02
3.00	10.14
4.00	10.63
5.00	10.94
6.00	10.99
7.00	11.00
8.00	11.04
9.00	11.31
10.00	11.82
11.00	11.98
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.98
3.00	1.86
4.00	1.37
5.00	1.06
6.00	1.01
7.00	1.00
8.00	0.96
9.00	0.69
10.00	0.18
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
56.87

>  <resonant_structures>
3

>  <number_of_bonds>
30

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
30

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.34

>  <maximal_proj_radius>
6.19

>  <minimal_proj_area>
41.42

>  <minimal_proj_radius>
4.88

$$$$
PE000970
  Mrv0541 05091615342D          

 18 18  0  0  0  0            999 V2000
   -0.9723    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    5.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 17 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000970

>  <SMILES>
COC1=CC(CCC(=O)OC(=O)CN)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C12H15NO5/c1-17-10-6-8(2-4-9(10)14)3-5-11(15)18-12(16)7-13/h2.4.6.14H.3.5.7.13H2.1H3

>  <INCHI_KEY>
InChIKey=YCUOBBBUKFJPOD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
25.595097065316327

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
253.095022595

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H15NO5

>  <JCHEM_IUPAC>
2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

>  <ALOGPS_LOGP>
0.84

>  <JCHEM_LOGP>
0.581022636333333

>  <ALOGPS_LOGS>
-2.58

>  <JCHEM_MASS>
253.2512

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.946387094700553

>  <JCHEM_PKA_STRONGEST_BASIC>
7.073616602928143

>  <JCHEM_POLAR_SURFACE_AREA>
98.85

>  <JCHEM_REFRACTIVITY>
63.20870000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
6.64e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

>  <IUPAC_name>
2-aminoacetyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

>  <mass>
253.25

>  <empirical_formula>
C12H15NO5

>  <atomic_composition_%w>
C (56.91%) - H (5.97%) - N (5.53%) - O (31.59%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
89.23

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
0.58

>  <topological_PSA>
98.85

>  <molecular_polarizability>
25.08

>  <molecular_polarizability_avg>
25.60

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=C(O)C=CC(CCC(=O)OC(=O)CN)=C1

>  <logD>
0.00	-2.45
1.00	-2.45
2.00	-2.45
3.00	-2.41
4.00	-2.17
5.00	-1.45
6.00	-0.52
7.00	0.24
8.00	0.53
9.00	0.53
10.00	0.25
11.00	-0.48
12.00	-1.24
13.00	-1.55
14.00	-1.60

>  <Balaba_index>
2.22

>  <Harary_index>
52.31

>  <hyper_Wiener_index>
2546

>  <Platt_index>
46

>  <Randic_index>
8.56

>  <Szeged_index>
908

>  <Wiener_index>
708

>  <Wiener_polarity>
23

>  <vdwaals_surface_area>
372.84

>  <Accessible_Surface_Area>
512.67

>  <ASA_positive>
354.82

>  <ASA_negative>
157.85

>  <ASA_hydrophobic>
370.20

>  <ASA_polar>
142.47

>  <charge_distribution>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	0.99
6.00	0.92
7.00	0.54
8.00	0.09
9.00	-0.09
10.00	-0.53
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
8.51

>  <H_bonds_acceptors_multiplicity>
9

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.01
6.00	8.08
7.00	8.46
8.00	8.91
9.00	9.09
10.00	9.53
11.00	9.92
12.00	9.99
13.00	10.00
14.00	10.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.99
6.00	3.92
7.00	3.54
8.00	3.09
9.00	2.91
10.00	2.47
11.00	2.08
12.00	2.01
13.00	2.00
14.00	2.00

>  <refractivity>
63.21

>  <resonant_structures>
8

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
33

>  <aliphatic_atoms>
12

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
12

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
80.18

>  <maximal_proj_radius>
7.64

>  <minimal_proj_area>
34.76

>  <minimal_proj_radius>
4.37

$$$$
152463
  Mrv0541 05091615352D          

 14 14  0  0  1  0            999 V2000
    4.3470    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000971

>  <SMILES>
CC(O)(C(O)=O)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O5/c1-9(14.8(12)13)5-2-3-6(10)7(11)4-5/h2-4.10-11.14H.1H3.(H.12.13)

>  <INCHI_KEY>
InChIKey=NDGMYGNFKSMYBB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
18.425619369616832

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
198.05282343

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O5

>  <JCHEM_IUPAC>
2-(3.4-dihydroxyphenyl)-2-hydroxypropanoic acid

>  <ALOGPS_LOGP>
0.92

>  <JCHEM_LOGP>
0.721470887333333

>  <ALOGPS_LOGS>
-1.14

>  <JCHEM_MASS>
198.1727

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.211713078001788

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.0730885070877796

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.165977994255667

>  <JCHEM_POLAR_SURFACE_AREA>
97.99

>  <JCHEM_REFRACTIVITY>
47.37890000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.45e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(3.4-dihydroxyphenyl)-2-hydroxypropanoic acid

>  <IUPAC_name>
2-(3.4-dihydroxyphenyl)-2-hydroxypropanoic acid

>  <mass>
198.17

>  <empirical_formula>
C9H10O5

>  <atomic_composition_%w>
C (54.55%) - H (5.09%) - O (40.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.20

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
0.72

>  <topological_PSA>
97.99

>  <molecular_polarizability>
18.31

>  <molecular_polarizability_avg>
18.43

>  <rotatable_bonds>
2

>  <SMILES_format>
CC(O)(C(O)=O)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	0.72
1.00	0.72
2.00	0.69
3.00	0.46
4.00	-0.25
5.00	-1.20
6.00	-2.11
7.00	-2.66
8.00	-2.82
9.00	-3.01
10.00	-3.65
11.00	-4.47
12.00	-4.99
13.00	-5.57
14.00	-6.80

>  <Balaba_index>
2.62

>  <Harary_index>
38.99

>  <hyper_Wiener_index>
717

>  <Platt_index>
42

>  <Randic_index>
6.35

>  <Szeged_index>
419

>  <Wiener_index>
289

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
268.49

>  <Accessible_Surface_Area>
337.56

>  <ASA_positive>
198.86

>  <ASA_negative>
138.70

>  <ASA_hydrophobic>
161.43

>  <ASA_polar>
176.13

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.08
3.00	-0.46
4.00	-0.89
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.06
9.00	-1.38
10.00	-1.86
11.00	-2.03
12.00	-2.31
13.00	-2.99
14.00	-3.67

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.01
2.00	10.08
3.00	10.46
4.00	10.89
5.00	10.99
6.00	11.00
7.00	11.01
8.00	11.06
9.00	11.38
10.00	11.86
11.00	12.01
12.00	12.20
13.00	12.87
14.00	13.64

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.92
3.00	3.54
4.00	3.11
5.00	3.01
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.62
10.00	2.14
11.00	1.99
12.00	1.80
13.00	1.13
14.00	0.36

>  <refractivity>
47.38

>  <resonant_structures>
3

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;1;0;1;1;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
55.95

>  <maximal_proj_radius>
5.10

>  <minimal_proj_area>
34.36

>  <minimal_proj_radius>
3.82

$$$$
160637
  Mrv0541 05091615362D          

 15 15  0  0  1  0            999 V2000
    4.2365   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000972

>  <SMILES>
COC1=C(O)C=CC(CC(O)C(O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3.5.8.11-12H.4H2.1H3.(H.13.14)

>  <INCHI_KEY>
InChIKey=SVYIZYRTOYHQRE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.459731924114823

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
212.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O5

>  <JCHEM_IUPAC>
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.08

>  <JCHEM_LOGP>
0.7232602623333333

>  <ALOGPS_LOGS>
-1.69

>  <JCHEM_MASS>
212.1993

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.944267618539813

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.372018315408929

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.835551710250905

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
51.90290000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.30e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <IUPAC_name>
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

>  <mass>
212.20

>  <empirical_formula>
C10H12O5

>  <atomic_composition_%w>
C (56.6%) - H (5.7%) - O (37.7%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
86.11

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.72

>  <topological_PSA>
86.99

>  <molecular_polarizability>
20.20

>  <molecular_polarizability_avg>
20.46

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(CC(O)C(O)=O)=C1

>  <logD>
0.00	0.72
1.00	0.72
2.00	0.71
3.00	0.57
4.00	0.00
5.00	-0.91
6.00	-1.85
7.00	-2.55
8.00	-2.78
9.00	-2.85
10.00	-3.13
11.00	-3.87
12.00	-4.63
13.00	-4.96
14.00	-5.18

>  <Balaba_index>
2.22

>  <Harary_index>
41.33

>  <hyper_Wiener_index>
1118

>  <Platt_index>
40

>  <Randic_index>
7.04

>  <Szeged_index>
540

>  <Wiener_index>
388

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
300.51

>  <Accessible_Surface_Area>
379.13

>  <ASA_positive>
253.75

>  <ASA_negative>
125.38

>  <ASA_hydrophobic>
228.24

>  <ASA_polar>
150.89

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.10
10.00	-1.53
11.00	-1.92
12.00	-2.00
13.00	-2.05
14.00	-2.37

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.04
3.00	10.30
4.00	10.81
5.00	10.98
6.00	11.00
7.00	11.00
8.00	11.01
9.00	11.10
10.00	11.53
11.00	11.92
12.00	12.00
13.00	12.05
14.00	12.37

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.96
3.00	2.70
4.00	2.19
5.00	2.02
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.90
10.00	1.47
11.00	1.08
12.00	1.00
13.00	0.95
14.00	0.63

>  <refractivity>
51.90

>  <resonant_structures>
3

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
61.56

>  <maximal_proj_radius>
5.95

>  <minimal_proj_area>
32.66

>  <minimal_proj_radius>
4.10

$$$$
PE000973
  Mrv0541 05091615372D          

 15 15  0  0  0  0            999 V2000
   -0.8097    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000973

>  <SMILES>
COC(=O)C(O)CC1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6/h2-4.9.11-13H.5H2.1H3

>  <INCHI_KEY>
InChIKey=NMAOZVAEJYOPOF-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.769804505679794

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
212.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O5

>  <JCHEM_IUPAC>
methyl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <ALOGPS_LOGP>
0.35

>  <JCHEM_LOGP>
0.7232602623333333

>  <ALOGPS_LOGS>
-1.77

>  <JCHEM_MASS>
212.1993

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.390964686372879

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.282823394139953

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8389459829146775

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
52.1897

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
3.57e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <IUPAC_name>
methyl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <mass>
212.20

>  <empirical_formula>
C10H12O5

>  <atomic_composition_%w>
C (56.6%) - H (5.7%) - O (37.7%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
88.30

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
0.72

>  <topological_PSA>
86.99

>  <molecular_polarizability>
20.37

>  <molecular_polarizability_avg>
20.77

>  <rotatable_bonds>
4

>  <SMILES_format>
COC(=O)C(O)CC1=CC=C(O)C(O)=C1

>  <logD>
0.00	0.72
1.00	0.72
2.00	0.72
3.00	0.72
4.00	0.72
5.00	0.72
6.00	0.72
7.00	0.72
8.00	0.70
9.00	0.54
10.00	-0.06
11.00	-0.89
12.00	-1.51
13.00	-2.39
14.00	-4.03

>  <Balaba_index>
2.17

>  <Harary_index>
41.15

>  <hyper_Wiener_index>
1159

>  <Platt_index>
40

>  <Randic_index>
7.04

>  <Szeged_index>
538

>  <Wiener_index>
394

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
299.45

>  <Accessible_Surface_Area>
399.35

>  <ASA_positive>
274.74

>  <ASA_negative>
124.61

>  <ASA_hydrophobic>
248.44

>  <ASA_polar>
150.91

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.85
11.00	-1.05
12.00	-1.47
13.00	-2.41
14.00	-2.91

>  <isoelectric_point>
2.72

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.05
9.00	8.34
10.00	8.84
11.00	9.02
12.00	9.33
13.00	10.32
14.00	10.90

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.66
10.00	2.16
11.00	1.98
12.00	1.67
13.00	0.68
14.00	0.10

>  <refractivity>
52.19

>  <resonant_structures>
3

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
63.84

>  <maximal_proj_radius>
6.61

>  <minimal_proj_area>
30.59

>  <minimal_proj_radius>
3.65

$$$$
107
  Mrv0541 05091615382D          

 11 11  0  0  0  0            999 V2000
    3.7935    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000975

>  <SMILES>
OC(=O)CCC1=CC=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H.6-7H2.(H.10.11)

>  <INCHI_KEY>
InChIKey=XMIIGOLPHOKFCH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.94202486457045

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
150.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O2

>  <JCHEM_IUPAC>
3-phenylpropanoic acid

>  <ALOGPS_LOGP>
1.84

>  <JCHEM_LOGP>
2.0555627703333332

>  <ALOGPS_LOGS>
-1.95

>  <JCHEM_MASS>
150.1745

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.728925328917475

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
41.9666

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.70e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-phenylpropionic acid

>  <IUPAC_name>
3-phenylpropanoic acid

>  <mass>
150.17

>  <empirical_formula>
C9H10O2

>  <atomic_composition_%w>
C (71.98%) - H (6.71%) - O (21.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
12.91

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.06

>  <topological_PSA>
37.30

>  <molecular_polarizability>
16.36

>  <molecular_polarizability_avg>
15.94

>  <rotatable_bonds>
3

>  <SMILES_format>
OC(=O)CCC1=CC=CC=C1

>  <logD>
0.00	2.06
1.00	2.06
2.00	2.05
3.00	2.05
4.00	1.98
5.00	1.60
6.00	0.76
7.00	-0.19
8.00	-1.02
9.00	-1.40
10.00	-1.47
11.00	-1.47
12.00	-1.47
13.00	-1.47
14.00	-1.47

>  <Balaba_index>
1.86

>  <Harary_index>
25.10

>  <hyper_Wiener_index>
446

>  <Platt_index>
26

>  <Randic_index>
5.29

>  <Szeged_index>
246

>  <Wiener_index>
174

>  <Wiener_polarity>
10

>  <vdwaals_surface_area>
235.33

>  <Accessible_Surface_Area>
335.04

>  <ASA_positive>
213.26

>  <ASA_negative>
121.77

>  <ASA_hydrophobic>
252.03

>  <ASA_polar>
83.01

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.02
4.00	-0.16
5.00	-0.65
6.00	-0.95
7.00	-0.99
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.02
4.00	4.16
5.00	4.65
6.00	4.95
7.00	4.99
8.00	5.00
9.00	5.00
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	0.98
4.00	0.84
5.00	0.35
6.00	0.05
7.00	0.01
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
41.97

>  <resonant_structures>
3

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;1;1;0;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
53.98

>  <maximal_proj_radius>
5.76

>  <minimal_proj_area>
24.92

>  <minimal_proj_radius>
3.37

$$$$
PE000976
  Mrv0541 05091615392D          

 15 15  0  0  0  0            999 V2000
   -0.8097    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000976

>  <SMILES>
COC1=CC=C(CC(O)C(O)=O)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-15-9-3-2-6(4-7(9)11)5-8(12)10(13)14/h2-4.8.11-12H.5H2.1H3.(H.13.14)

>  <INCHI_KEY>
InChIKey=UIQJPTIJLALAGB-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.678231609306195

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
212.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H12O5

>  <JCHEM_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.09

>  <JCHEM_LOGP>
0.7232602623333333

>  <ALOGPS_LOGS>
-1.66

>  <JCHEM_MASS>
212.1993

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.89770667487777

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720154215010756

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.835755520554618

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
51.9029

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
4.63e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

>  <IUPAC_name>
2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

>  <mass>
212.20

>  <empirical_formula>
C10H12O5

>  <atomic_composition_%w>
C (56.6%) - H (5.7%) - O (37.7%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
80.17

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.72

>  <topological_PSA>
86.99

>  <molecular_polarizability>
20.20

>  <molecular_polarizability_avg>
20.68

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC=C(CC(O)C(O)=O)C=C1O

>  <logD>
0.00	0.72
1.00	0.72
2.00	0.71
3.00	0.57
4.00	0.00
5.00	-0.91
6.00	-1.85
7.00	-2.55
8.00	-2.78
9.00	-2.85
10.00	-3.16
11.00	-3.91
12.00	-4.65
13.00	-4.96
14.00	-5.19

>  <Balaba_index>
2.19

>  <Harary_index>
41.21

>  <hyper_Wiener_index>
1165

>  <Platt_index>
40

>  <Randic_index>
7.04

>  <Szeged_index>
552

>  <Wiener_index>
394

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
300.48

>  <Accessible_Surface_Area>
393.34

>  <ASA_positive>
269.70

>  <ASA_negative>
123.64

>  <ASA_hydrophobic>
235.20

>  <ASA_polar>
158.14

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.04
3.00	-0.30
4.00	-0.81
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.11
10.00	-1.56
11.00	-1.93
12.00	-2.00
13.00	-2.06
14.00	-2.38

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.04
3.00	10.30
4.00	10.81
5.00	10.98
6.00	11.00
7.00	11.00
8.00	11.01
9.00	11.11
10.00	11.56
11.00	11.93
12.00	12.00
13.00	12.06
14.00	12.38

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.96
3.00	2.70
4.00	2.19
5.00	2.02
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.44
11.00	1.07
12.00	1.00
13.00	0.94
14.00	0.62

>  <refractivity>
51.90

>  <resonant_structures>
3

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
64.26

>  <maximal_proj_radius>
6.94

>  <minimal_proj_area>
29.28

>  <minimal_proj_radius>
3.63

$$$$
PE000978
  Mrv0541 05091615402D          

 12 12  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    4.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000978

>  <SMILES>
CC(C(O)=O)C1=CC=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6.10H.1H3.(H.11.12)

>  <INCHI_KEY>
InChIKey=ZHMMPVANGNPCBW-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.768579958339274

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
2-(4-hydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
1.52

>  <JCHEM_LOGP>
1.850415062

>  <ALOGPS_LOGS>
-1.77

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.504758566815747

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.078091199354523

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9586718523887905

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
43.92100000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.84e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)propanoic acid

>  <IUPAC_name>
2-(4-hydroxyphenyl)propanoic acid

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
35.57

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.85

>  <topological_PSA>
57.53

>  <molecular_polarizability>
16.98

>  <molecular_polarizability_avg>
16.77

>  <rotatable_bonds>
2

>  <SMILES_format>
CC(C(O)=O)C1=CC=C(O)C=C1

>  <logD>
0.00	1.85
1.00	1.85
2.00	1.85
3.00	1.82
4.00	1.59
5.00	0.88
6.00	-0.07
7.00	-0.98
8.00	-1.54
9.00	-1.78
10.00	-2.29
11.00	-3.12
12.00	-3.73
13.00	-3.89
14.00	-3.91

>  <Balaba_index>
2.34

>  <Harary_index>
29.85

>  <hyper_Wiener_index>
495

>  <Platt_index>
32

>  <Randic_index>
5.61

>  <Szeged_index>
298

>  <Wiener_index>
202

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
244.88

>  <Accessible_Surface_Area>
334.72

>  <ASA_positive>
194.20

>  <ASA_negative>
140.51

>  <ASA_hydrophobic>
222.25

>  <ASA_polar>
112.46

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.08
4.00	-0.46
5.00	-0.89
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.24
10.00	-1.76
11.00	-1.97
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.01
3.00	6.08
4.00	6.46
5.00	6.89
6.00	6.99
7.00	7.00
8.00	7.03
9.00	7.24
10.00	7.76
11.00	7.97
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	1.99
3.00	1.92
4.00	1.54
5.00	1.11
6.00	1.01
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
43.92

>  <resonant_structures>
3

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
50.30

>  <maximal_proj_radius>
5.43

>  <minimal_proj_area>
31.28

>  <minimal_proj_radius>
3.74

$$$$
PE000979
  Mrv0541 05091615412D          

 16 17  0  0  0  0            999 V2000
    0.3536    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000979

>  <SMILES>
COC1=C(O)C=CC(CC2CCC(=O)O2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2.4.7.9.13H.3.5-6H2.1H3

>  <INCHI_KEY>
InChIKey=GCIFEQYZDROELP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.695512045310867

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
222.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H14O4

>  <JCHEM_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
1.75

>  <JCHEM_LOGP>
1.7612161106666666

>  <ALOGPS_LOGS>
-2.46

>  <JCHEM_MASS>
222.2372

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.943931319237853

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.889146538856179

>  <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

>  <JCHEM_REFRACTIVITY>
57.79000000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
7.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

>  <mass>
222.24

>  <empirical_formula>
C12H14O4

>  <atomic_composition_%w>
C (64.85%) - H (6.35%) - O (28.8%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
53.82

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.76

>  <topological_PSA>
55.76

>  <molecular_polarizability>
22.72

>  <molecular_polarizability_avg>
22.70

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=C(O)C=CC(CC2CCC(=O)O2)=C1

>  <logD>
0.00	1.76
1.00	1.76
2.00	1.76
3.00	1.76
4.00	1.76
5.00	1.76
6.00	1.76
7.00	1.76
8.00	1.76
9.00	1.71
10.00	1.43
11.00	0.70
12.00	-0.06
13.00	-0.37
14.00	-0.42

>  <Balaba_index>
1.57

>  <Harary_index>
46.37

>  <hyper_Wiener_index>
1414

>  <Platt_index>
46

>  <Randic_index>
7.69

>  <Szeged_index>
670

>  <Wiener_index>
465

>  <Wiener_polarity>
20

>  <vdwaals_surface_area>
333.17

>  <Accessible_Surface_Area>
423.83

>  <ASA_positive>
309.82

>  <ASA_negative>
114.01

>  <ASA_hydrophobic>
327.32

>  <ASA_polar>
96.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.10
10.00	-0.53
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.10
10.00	6.53
11.00	6.92
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.90
10.00	0.47
11.00	0.08
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
57.79

>  <resonant_structures>
3

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
30

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
11

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
1

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
68.22

>  <maximal_proj_radius>
6.09

>  <minimal_proj_area>
35.65

>  <minimal_proj_radius>
4.44

$$$$
PE000981
  Mrv0541 05091615412D          

 16 16  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000981

>  <SMILES>
OC(CCC(O)=O)CC1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1.3.6.8.12-14H.2.4-5H2.(H.15.16)

>  <INCHI_KEY>
InChIKey=JDBYFCLHVYVXCX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.72027052879614

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
226.084123558

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H14O5

>  <JCHEM_IUPAC>
5-(3.4-dihydroxyphenyl)-4-hydroxypentanoic acid

>  <ALOGPS_LOGP>
0.78

>  <JCHEM_LOGP>
0.9508509299999999

>  <ALOGPS_LOGS>
-2.11

>  <JCHEM_MASS>
226.2259

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.439810348532163

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9069162088562766

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.738906422833015

>  <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

>  <JCHEM_REFRACTIVITY>
56.79990000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.75e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-(3.4-dihydroxyphenyl)-4-hydroxypentanoic acid

>  <IUPAC_name>
5-(3.4-dihydroxyphenyl)-4-hydroxypentanoic acid

>  <mass>
226.23

>  <empirical_formula>
C11H14O5

>  <atomic_composition_%w>
C (58.4%) - H (6.24%) - O (35.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
32.23

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
0.95

>  <topological_PSA>
97.99

>  <molecular_polarizability>
21.88

>  <molecular_polarizability_avg>
22.72

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(CCC(O)=O)CC1=CC=C(O)C(O)=C1

>  <logD>
0.00	0.95
1.00	0.95
2.00	0.95
3.00	0.90
4.00	0.60
5.00	-0.17
6.00	-1.13
7.00	-2.01
8.00	-2.49
9.00	-2.70
10.00	-3.23
11.00	-4.07
12.00	-4.67
13.00	-5.12
14.00	-5.92

>  <Balaba_index>
2.21

>  <Harary_index>
44.28

>  <hyper_Wiener_index>
1651

>  <Platt_index>
42

>  <Randic_index>
7.49

>  <Szeged_index>
660

>  <Wiener_index>
502

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
326.15

>  <Accessible_Surface_Area>
397.48

>  <ASA_positive>
256.07

>  <ASA_negative>
141.41

>  <ASA_hydrophobic>
215.13

>  <ASA_polar>
182.35

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.11
4.00	-0.55
5.00	-0.93
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.27
10.00	-1.79
11.00	-1.99
12.00	-2.18
13.00	-2.70
14.00	-3.01

>  <isoelectric_point>
0.57

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.11
4.00	10.55
5.00	10.93
6.00	10.99
7.00	11.00
8.00	11.03
9.00	11.27
10.00	11.79
11.00	11.99
12.00	12.12
13.00	12.58
14.00	12.98

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	3.99
3.00	3.89
4.00	3.45
5.00	3.07
6.00	3.01
7.00	3.00
8.00	2.97
9.00	2.73
10.00	2.21
11.00	2.01
12.00	1.88
13.00	1.42
14.00	1.02

>  <refractivity>
56.80

>  <resonant_structures>
3

>  <number_of_bonds>
30

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
30

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
66.68

>  <maximal_proj_radius>
7.20

>  <minimal_proj_area>
33.04

>  <minimal_proj_radius>
3.60

$$$$
PE000982
  Mrv0541 05091615422D          

 15 15  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000982

>  <SMILES>
OC(=O)CCCCC1=CC=C(O)C(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7.12-13H.1-4H2.(H.14.15)

>  <INCHI_KEY>
InChIKey=KTDWBJGUMIZRHU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.01160525306704

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
210.089208936

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H14O4

>  <JCHEM_IUPAC>
5-(3.4-dihydroxyphenyl)pentanoic acid

>  <ALOGPS_LOGP>
1.87

>  <JCHEM_LOGP>
2.337569457

>  <ALOGPS_LOGS>
-2.49

>  <JCHEM_MASS>
210.2265

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.515682065753218

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.05045006519918

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.249138264740744

>  <JCHEM_POLAR_SURFACE_AREA>
77.76

>  <JCHEM_REFRACTIVITY>
55.13040000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.79e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-(3.4-dihydroxyphenyl)pentanoic acid

>  <IUPAC_name>
5-(3.4-dihydroxyphenyl)pentanoic acid

>  <mass>
210.23

>  <empirical_formula>
C11H14O4

>  <atomic_composition_%w>
C (62.85%) - H (6.71%) - O (30.44%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
21.80

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.34

>  <topological_PSA>
77.76

>  <molecular_polarizability>
21.22

>  <molecular_polarizability_avg>
22.01

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(=O)CCCCC1=CC=C(O)C(O)=C1

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.33
3.00	2.30
4.00	2.06
5.00	1.34
6.00	0.39
7.00	-0.51
8.00	-1.06
9.00	-1.29
10.00	-1.79
11.00	-2.62
12.00	-3.26
13.00	-3.69
14.00	-4.43

>  <Balaba_index>
1.93

>  <Harary_index>
39.58

>  <hyper_Wiener_index>
1472

>  <Platt_index>
38

>  <Randic_index>
7.09

>  <Szeged_index>
584

>  <Wiener_index>
440

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
318.68

>  <Accessible_Surface_Area>
417.36

>  <ASA_positive>
272.95

>  <ASA_negative>
144.41

>  <ASA_hydrophobic>
253.32

>  <ASA_polar>
164.04

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.08
4.00	-0.47
5.00	-0.90
6.00	-0.99
7.00	-1.00
8.00	-1.03
9.00	-1.23
10.00	-1.75
11.00	-1.98
12.00	-2.14
13.00	-2.63
14.00	-2.94

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.01
3.00	8.08
4.00	8.47
5.00	8.90
6.00	8.99
7.00	9.00
8.00	9.03
9.00	9.23
10.00	9.75
11.00	9.98
12.00	10.09
13.00	10.52
14.00	10.91

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	2.99
3.00	2.92
4.00	2.53
5.00	2.10
6.00	2.01
7.00	2.00
8.00	1.97
9.00	1.77
10.00	1.25
11.00	1.02
12.00	0.91
13.00	0.48
14.00	0.09

>  <refractivity>
55.13

>  <resonant_structures>
3

>  <number_of_bonds>
29

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
29

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
67.35

>  <maximal_proj_radius>
7.37

>  <minimal_proj_area>
32.39

>  <minimal_proj_radius>
3.70

$$$$
PE000983
  Mrv0541 05091615432D          

 15 16  0  0  0  0            999 V2000
    0.3536    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000983

>  <SMILES>
OC1=C(O)C=C(CC2CCC(=O)O2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1.3.6.8.12-13H.2.4-5H2

>  <INCHI_KEY>
InChIKey=ZNXXWTPQHVLMQT-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.7176801608922

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
208.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O4

>  <JCHEM_IUPAC>
5-[(3.4-dihydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
1.47

>  <JCHEM_LOGP>
1.6153220546666665

>  <ALOGPS_LOGS>
-2.18

>  <JCHEM_MASS>
208.2106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.73403802973936

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.284113130939318

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.289147264805462

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
53.30770000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(3.4-dihydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
5-[(3.4-dihydroxyphenyl)methyl]oxolan-2-one

>  <mass>
208.21

>  <empirical_formula>
C11H12O4

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
44.98

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.62

>  <topological_PSA>
66.76

>  <molecular_polarizability>
20.82

>  <molecular_polarizability_avg>
20.72

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=C(O)C=C(CC2CCC(=O)O2)C=C1

>  <logD>
0.00	1.62
1.00	1.62
2.00	1.62
3.00	1.62
4.00	1.62
5.00	1.62
6.00	1.62
7.00	1.61
8.00	1.59
9.00	1.43
10.00	0.84
11.00	0.01
12.00	-0.53
13.00	-1.01
14.00	-1.81

>  <Balaba_index>
1.64

>  <Harary_index>
42.24

>  <hyper_Wiener_index>
1144

>  <Platt_index>
44

>  <Randic_index>
7.15

>  <Szeged_index>
567

>  <Wiener_index>
389

>  <Wiener_polarity>
18

>  <vdwaals_surface_area>
296.29

>  <Accessible_Surface_Area>
372.07

>  <ASA_positive>
246.24

>  <ASA_negative>
125.83

>  <ASA_hydrophobic>
246.01

>  <ASA_polar>
126.06

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.84
11.00	-1.01
12.00	-1.26
13.00	-1.78
14.00	-1.97

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.05
9.00	6.34
10.00	6.84
11.00	7.00
12.00	7.15
13.00	7.65
14.00	7.95

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.95
9.00	1.66
10.00	1.16
11.00	1.00
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
53.31

>  <resonant_structures>
3

>  <number_of_bonds>
28

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
11

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
1

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
62.56

>  <maximal_proj_radius>
5.99

>  <minimal_proj_area>
33.95

>  <minimal_proj_radius>
3.95

$$$$
PE000984
  Mrv0541 05091615442D          

 16 17  0  0  0  0            999 V2000
    0.3536    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000984

>  <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c12-8-4-6(5-9(13)11(8)15)3-7-1-2-10(14)16-7/h4-5.7.12-13.15H.1-3H2

>  <INCHI_KEY>
InChIKey=CZVAQLJEUUFQCH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.62506957766699

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
224.068473494

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O5

>  <JCHEM_IUPAC>
5-[(3.4.5-trihydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
1.18

>  <JCHEM_LOGP>
1.311756733

>  <ALOGPS_LOGS>
-2.06

>  <JCHEM_MASS>
224.21

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
11.188142139347566

>  <JCHEM_PKA_STRONGEST_ACIDIC>
8.887604081092672

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.002982729000778

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
55.2886

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.94e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(3.4.5-trihydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
5-[(3.4.5-trihydroxyphenyl)methyl]oxolan-2-one

>  <mass>
224.21

>  <empirical_formula>
C11H12O5

>  <atomic_composition_%w>
C (58.93%) - H (5.39%) - O (35.68%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
54.99

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.31

>  <topological_PSA>
86.99

>  <molecular_polarizability>
21.48

>  <molecular_polarizability_avg>
21.63

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1O

>  <logD>
0.00	1.31
1.00	1.31
2.00	1.31
3.00	1.31
4.00	1.31
5.00	1.31
6.00	1.31
7.00	1.31
8.00	1.26
9.00	0.95
10.00	0.18
11.00	-0.74
12.00	-1.66
13.00	-2.51
14.00	-3.02

>  <Balaba_index>
1.60

>  <Harary_index>
46.93

>  <hyper_Wiener_index>
1348

>  <Platt_index>
48

>  <Randic_index>
7.56

>  <Szeged_index>
661

>  <Wiener_index>
454

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
306.98

>  <Accessible_Surface_Area>
378.25

>  <ASA_positive>
248.12

>  <ASA_negative>
130.12

>  <ASA_hydrophobic>
216.58

>  <ASA_polar>
161.67

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.11
9.00	-0.57
10.00	-0.94
11.00	-1.07
12.00	-1.48
13.00	-2.26
14.00	-2.85

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.11
9.00	8.57
10.00	8.99
11.00	9.39
12.00	9.87
13.00	10.01
14.00	10.18

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.89
9.00	2.43
10.00	2.01
11.00	1.61
12.00	1.13
13.00	0.99
14.00	0.82

>  <refractivity>
55.29

>  <resonant_structures>
3

>  <number_of_bonds>
29

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
28

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
11

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
1

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
63.85

>  <maximal_proj_radius>
6.02

>  <minimal_proj_area>
36.32

>  <minimal_proj_radius>
4.06

$$$$
PE000985
  Mrv0541 05091615452D          

 15 16  0  0  0  0            999 V2000
    0.3536    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000985

>  <SMILES>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4.6.10.12-13H.1-2.5H2

>  <INCHI_KEY>
InChIKey=WAKFBGOXOFLZLZ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.772836823451357

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
208.073558872

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H12O4

>  <JCHEM_IUPAC>
5-[(3.5-dihydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
1.39

>  <JCHEM_LOGP>
1.6153220546666665

>  <ALOGPS_LOGS>
-2.14

>  <JCHEM_MASS>
208.2106

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.648682442384866

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.18696934572943

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.67117818466279

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
53.3077

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.51e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(3.5-dihydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
5-[(3.5-dihydroxyphenyl)methyl]oxolan-2-one

>  <mass>
208.21

>  <empirical_formula>
C11H12O4

>  <atomic_composition_%w>
C (63.45%) - H (5.81%) - O (30.74%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
29.80

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.62

>  <topological_PSA>
66.76

>  <molecular_polarizability>
20.82

>  <molecular_polarizability_avg>
20.77

>  <rotatable_bonds>
2

>  <SMILES_format>
OC1=CC(CC2CCC(=O)O2)=CC(O)=C1

>  <logD>
0.00	1.62
1.00	1.62
2.00	1.62
3.00	1.62
4.00	1.62
5.00	1.62
6.00	1.62
7.00	1.61
8.00	1.59
9.00	1.40
10.00	0.68
11.00	-0.56
12.00	-1.82
13.00	-2.57
14.00	-2.78

>  <Balaba_index>
1.67

>  <Harary_index>
42.33

>  <hyper_Wiener_index>
1098

>  <Platt_index>
44

>  <Randic_index>
7.13

>  <Szeged_index>
555

>  <Wiener_index>
383

>  <Wiener_polarity>
17

>  <vdwaals_surface_area>
296.46

>  <Accessible_Surface_Area>
374.08

>  <ASA_positive>
246.13

>  <ASA_negative>
127.96

>  <ASA_hydrophobic>
243.53

>  <ASA_polar>
130.55

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.44
10.00	-1.18
11.00	-1.80
12.00	-1.98
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.06
9.00	6.41
10.00	7.05
11.00	7.68
12.00	7.96
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.94
9.00	1.59
10.00	0.95
11.00	0.32
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
53.31

>  <resonant_structures>
3

>  <number_of_bonds>
28

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
11

>  <number_of_atoms>
27

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
4

>  <cyclomatic_num>
2

>  <C_rings>
1

>  <atom_in_ring>
11

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;1;1;1;1;1;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
1

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
61.43

>  <maximal_proj_radius>
5.70

>  <minimal_proj_area>
36.52

>  <minimal_proj_radius>
4.00

$$$$
PE000987
  Mrv0541 05091615462D          

 14 14  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  1  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000987

>  <SMILES>
OC(=O)CCCCC1=CC=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-10-6-3-5-9(8-10)4-1-2-7-11(13)14/h3.5-6.8.12H.1-2.4.7H2.(H.13.14)

>  <INCHI_KEY>
InChIKey=CMLIEOOXQFWANJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.057640359771245

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
194.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H14O3

>  <JCHEM_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

>  <ALOGPS_LOGP>
1.97

>  <JCHEM_LOGP>
2.6411347786666663

>  <ALOGPS_LOGS>
-2.64

>  <JCHEM_MASS>
194.2271

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
10.105177849151255

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.484398036989744

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.478422262547249

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
53.1495

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
4.50e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxyphenyl)pentanoic acid

>  <IUPAC_name>
5-(3-hydroxyphenyl)pentanoic acid

>  <mass>
194.23

>  <empirical_formula>
C11H14O3

>  <atomic_composition_%w>
C (68.02%) - H (7.27%) - O (24.71%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
11.89

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
2.64

>  <topological_PSA>
57.53

>  <molecular_polarizability>
20.58

>  <molecular_polarizability_avg>
21.06

>  <rotatable_bonds>
5

>  <SMILES_format>
OC(=O)CCCCC1=CC=CC(O)=C1

>  <logD>
0.00	2.64
1.00	2.64
2.00	2.64
3.00	2.63
4.00	2.52
5.00	2.01
6.00	1.12
7.00	0.16
8.00	-0.58
9.00	-0.88
10.00	-1.13
11.00	-1.82
12.00	-2.63
13.00	-3.05
14.00	-3.12

>  <Balaba_index>
2.00

>  <Harary_index>
35.39

>  <hyper_Wiener_index>
1182

>  <Platt_index>
34

>  <Randic_index>
6.68

>  <Szeged_index>
480

>  <Wiener_index>
367

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
307.73

>  <Accessible_Surface_Area>
410.37

>  <ASA_positive>
259.21

>  <ASA_negative>
151.16

>  <ASA_hydrophobic>
283.64

>  <ASA_polar>
126.73

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.03
4.00	-0.25
5.00	-0.77
6.00	-0.97
7.00	-1.00
8.00	-1.01
9.00	-1.07
10.00	-1.44
11.00	-1.89
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.03
4.00	6.25
5.00	6.77
6.00	6.97
7.00	7.00
8.00	7.01
9.00	7.07
10.00	7.44
11.00	7.89
12.00	7.99
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	1.97
4.00	1.75
5.00	1.23
6.00	1.03
7.00	1.00
8.00	0.99
9.00	0.93
10.00	0.56
11.00	0.11
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
53.15

>  <resonant_structures>
3

>  <number_of_bonds>
28

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
28

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
64.54

>  <maximal_proj_radius>
7.04

>  <minimal_proj_area>
31.86

>  <minimal_proj_radius>
3.78

$$$$
PE000988
  Mrv0541 05091615472D          

 32 34  0  0  0  0            999 V2000
    0.3536    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7661   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0210   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985    0.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -2.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378   -3.1817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3378   -4.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3767   -4.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0911   -4.0067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0911   -3.1817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8056   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -5.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -3.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -1.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -3.5434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -4.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -4.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   -3.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -3.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 21 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  6  0  0  0
 19 23  1  1  0  0  0
 18 24  1  6  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000988

>  <SMILES>
[H][C@@]1(OC2=CC(O)=CC(CC3CCC(=O)O3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3.5-6.9.12-15.17-18.20-22H.1-2.4H2.(H.23.24)/t9?.12-.13-.14+.15-.17+/m0/s1

>  <INCHI_KEY>
InChIKey=RUSMDDXSDLDLKU-PHPHFFAHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.57733204255575

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
384.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20O10

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.26

>  <JCHEM_LOGP>
-0.3324715006666663

>  <ALOGPS_LOGS>
-1.75

>  <JCHEM_MASS>
384.3347

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.35566941118355

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1367917938399303

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267705830995

>  <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

>  <JCHEM_REFRACTIVITY>
85.31949999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
6.91e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid

>  <mass>
384.33

>  <empirical_formula>
C17H20O10

>  <atomic_composition_%w>
C (53.13%) - H (5.25%) - O (41.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
142.87

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
5

>  <logP>
-0.33

>  <topological_PSA>
162.98

>  <molecular_polarizability>
34.57

>  <molecular_polarizability_avg>
35.58

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC(O)=CC(CC3CCC(=O)O3)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-0.33
1.00	-0.34
2.00	-0.36
3.00	-0.57
4.00	-1.25
5.00	-2.19
6.00	-3.11
7.00	-3.70
8.00	-3.86
9.00	-4.02
10.00	-4.59
11.00	-5.44
12.00	-6.15
13.00	-7.06
14.00	-8.68

>  <Balaba_index>
1.52

>  <Harary_index>
101.64

>  <hyper_Wiener_index>
7924

>  <Platt_index>
114

>  <Randic_index>
14.47

>  <Szeged_index>
2853

>  <Wiener_index>
1927

>  <Wiener_polarity>
42

>  <vdwaals_surface_area>
497.44

>  <Accessible_Surface_Area>
494.40

>  <ASA_positive>
325.10

>  <ASA_negative>
169.30

>  <ASA_hydrophobic>
269.20

>  <ASA_polar>
225.20

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.42
4.00	-0.88
5.00	-0.99
6.00	-1.00
7.00	-1.00
8.00	-1.04
9.00	-1.31
10.00	-1.82
11.00	-2.04
12.00	-2.44
13.00	-3.30
14.00	-4.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.07
3.00	18.42
4.00	18.88
5.00	18.99
6.00	19.00
7.00	19.00
8.00	19.04
9.00	19.31
10.00	19.82
11.00	20.04
12.00	20.41
13.00	21.23
14.00	21.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	4.99
2.00	4.93
3.00	4.58
4.00	4.12
5.00	4.01
6.00	4.00
7.00	4.00
8.00	3.96
9.00	3.69
10.00	3.18
11.00	2.96
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
85.32

>  <resonant_structures>
9

>  <number_of_bonds>
49

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
23

>  <aromatic_bonds>
6

>  <chain_bonds>
12

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
47

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
3

>  <C_rings>
1

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
6

>  <stereogenic_tetrahedral_atoms>
6

>  <maximal_proj_area>
88.95

>  <maximal_proj_radius>
6.91

>  <minimal_proj_area>
57.03

>  <minimal_proj_radius>
5.33

$$$$
239676
  Mrv0541 05091615482D          

 33 33  0  0  0  0            999 V2000
    5.9370   -4.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.8064    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -5.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -6.3939    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7949    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -8.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  2  3  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000989

>  <SMILES>
CCCCCCCCCCCCCCCCCC\N=C(/S)NN=CC1=CC=CC=C1[N+]([O-])=O

>  <INCHI_IDENTIFIER>
InChI=1S/C26H44N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-26(33)29-28-23-24-20-17-18-21-25(24)30(31)32/h17-18.20-21.23H.2-16.19.22H2.1H3.(H2.27.29.33)/b28-23+

>  <INCHI_KEY>
InChIKey=DXJLTHUHHKKFIH-WEMUOSSPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
59.32180977418467

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
476.318497362

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H44N4O2S

>  <JCHEM_IUPAC>
(Z)-N-{[(2-nitrophenyl)methylidene]amino}-N&#x27;-octadecylcarbamimidothioic acid

>  <ALOGPS_LOGP>
7.01

>  <JCHEM_LOGP>
9.942053831333336

>  <ALOGPS_LOGS>
-7.33

>  <JCHEM_MASS>
476.718

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
6.619966447517232

>  <JCHEM_PKA_STRONGEST_BASIC>
4.2967556733481445

>  <JCHEM_POLAR_SURFACE_AREA>
82.57

>  <JCHEM_REFRACTIVITY>
154.01429999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
20

>  <ALOGPS_SOLUBILITY>
2.25e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{[(2-nitrophenyl)methylidene]amino}-N&#x27;-octadecylcarbamimidothioic acid

>  <IUPAC_name>
(Z)-N-{[(2-nitrophenyl)methylidene]amino}-N'-octadecylcarbamimidothioic acid

>  <mass>
476.72

>  <empirical_formula>
C26H44N4O2S

>  <atomic_composition_%w>
C (65.51%) - H (9.3%) - N (11.75%) - O (6.71%) - S (6.73%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
101.30

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
9.94

>  <topological_PSA>
82.57

>  <molecular_polarizability>
54.69

>  <molecular_polarizability_avg>
59.32

>  <rotatable_bonds>
20

>  <SMILES_format>
CCCCCCCCCCCCCCCCCC\N=C(/S)NN=CC1=C(C=CC=C1)N(=O)=O

>  <logD>
0.00	7.26
1.00	7.55
2.00	7.89
3.00	8.67
4.00	9.49
5.00	9.87
6.00	9.86
7.00	9.49
8.00	8.99
9.00	8.82
10.00	8.80
11.00	8.80
12.00	8.80
13.00	8.80
14.00	8.80

>  <Balaba_index>
1.74

>  <Harary_index>
110.35

>  <hyper_Wiener_index>
40693

>  <Platt_index>
74

>  <Randic_index>
16.15

>  <Szeged_index>
5610

>  <Wiener_index>
5268

>  <Wiener_polarity>
37

>  <vdwaals_surface_area>
828.67

>  <Accessible_Surface_Area>
1007.61

>  <ASA_positive>
701.77

>  <ASA_negative>
305.84

>  <ASA_hydrophobic>
906.24

>  <ASA_polar>
101.37

>  <charge_distribution>
0.00	1.46
1.00	1.08
2.00	1.01
3.00	1.00
4.00	1.00
5.00	0.98
6.00	0.80
7.00	0.29
8.00	0.03
9.00	-0.12
10.00	-0.58
11.00	-0.93
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
8.24

>  <H_bonds_acceptors_multiplicity>
7

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	5.54
1.00	5.92
2.00	6.00
3.00	6.05
4.00	6.33
5.00	6.83
6.00	6.98
7.00	7.00
8.00	7.00
9.00	7.00
10.00	7.00
11.00	7.00
12.00	7.00
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.46
1.00	3.08
2.00	3.00
3.00	2.95
4.00	2.66
5.00	2.14
6.00	1.83
7.00	1.30
8.00	1.04
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	1.00
14.00	1.00

>  <refractivity>
154.01

>  <resonant_structures>
38

>  <number_of_bonds>
77

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
27

>  <aromatic_bonds>
6

>  <chain_bonds>
27

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
77

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
27

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
173.21

>  <maximal_proj_radius>
16.44

>  <minimal_proj_area>
61.34

>  <minimal_proj_radius>
6.36

$$$$
PE000990
  Mrv0541 05091615492D          

 22 23  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000990

>  <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-21-16-6-5-11(8-14(16)19)3-4-12-7-13(10-18)17(22-2)15(20)9-12/h3-9.18-20H.10H2.1-2H3/b4-3+

>  <INCHI_KEY>
InChIKey=DLSNLGWOPCTNJJ-ONEGZZNKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.642320680850204

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
302.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H18O5

>  <JCHEM_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

>  <ALOGPS_LOGP>
2.23

>  <JCHEM_LOGP>
2.6232639093333328

>  <ALOGPS_LOGS>
-3.98

>  <JCHEM_MASS>
302.3218

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.077934347393812

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.463963971491038

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.966205074600663

>  <JCHEM_POLAR_SURFACE_AREA>
79.15

>  <JCHEM_REFRACTIVITY>
85.2169

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.18e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

>  <IUPAC_name>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

>  <mass>
302.32

>  <empirical_formula>
C17H18O5

>  <atomic_composition_%w>
C (67.54%) - H (6%) - O (26.46%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
99.66

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.62

>  <topological_PSA>
79.15

>  <molecular_polarizability>
32.21

>  <molecular_polarizability_avg>
32.64

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O

>  <logD>
0.00	2.62
1.00	2.62
2.00	2.62
3.00	2.62
4.00	2.62
5.00	2.62
6.00	2.62
7.00	2.62
8.00	2.61
9.00	2.49
10.00	1.77
11.00	0.21
12.00	-1.18
13.00	-1.65
14.00	-1.77

>  <Balaba_index>
1.62

>  <Harary_index>
73.09

>  <hyper_Wiener_index>
4595

>  <Platt_index>
62

>  <Randic_index>
10.58

>  <Szeged_index>
1763

>  <Wiener_index>
1173

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
434.41

>  <Accessible_Surface_Area>
553.72

>  <ASA_positive>
420.77

>  <ASA_negative>
132.95

>  <ASA_hydrophobic>
421.22

>  <ASA_polar>
132.51

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.05
9.00	-0.38
10.00	-1.36
11.00	-1.91
12.00	-1.99
13.00	-2.01
14.00	-2.12

>  <isoelectric_point>
3.17

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.03
9.00	10.29
10.00	11.26
11.00	11.89
12.00	11.99
13.00	12.01
14.00	12.12

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.97
9.00	2.71
10.00	1.74
11.00	1.11
12.00	1.01
13.00	0.99
14.00	0.88

>  <refractivity>
85.22

>  <resonant_structures>
5

>  <number_of_bonds>
41

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
40

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
97.60

>  <maximal_proj_radius>
8.97

>  <minimal_proj_area>
38.93

>  <minimal_proj_radius>
4.83

$$$$
PE000993
  Mrv0541 05091615502D          

 21 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000993

>  <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC

>  <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11.18H.1-3H3/b5-4+

>  <INCHI_KEY>
InChIKey=PGNACKMMQGBVTN-SNAWJCMRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.653368970331464

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
286.120509064

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H18O4

>  <JCHEM_IUPAC>
4-[(E)-2-(3.4.5-trimethoxyphenyl)ethenyl]phenol

>  <ALOGPS_LOGP>
3.45

>  <JCHEM_LOGP>
3.5365077326666663

>  <ALOGPS_LOGS>
-4.56

>  <JCHEM_MASS>
286.3224

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.496280375857822

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.446271605085599

>  <JCHEM_POLAR_SURFACE_AREA>
47.92

>  <JCHEM_REFRACTIVITY>
82.88329999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.81e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(3.4.5-trimethoxyphenyl)ethenyl]phenol

>  <IUPAC_name>
4-[(E)-2-(3.4.5-trimethoxyphenyl)ethenyl]phenol

>  <mass>
286.32

>  <empirical_formula>
C17H18O4

>  <atomic_composition_%w>
C (71.31%) - H (6.34%) - O (22.35%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
97.44

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
3.54

>  <topological_PSA>
47.92

>  <molecular_polarizability>
31.67

>  <molecular_polarizability_avg>
31.65

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC

>  <logD>
0.00	3.54
1.00	3.54
2.00	3.54
3.00	3.54
4.00	3.54
5.00	3.54
6.00	3.54
7.00	3.54
8.00	3.52
9.00	3.42
10.00	2.92
11.00	2.09
12.00	1.49
13.00	1.32
14.00	1.30

>  <Balaba_index>
1.72

>  <Harary_index>
68.43

>  <hyper_Wiener_index>
3743

>  <Platt_index>
58

>  <Randic_index>
10.17

>  <Szeged_index>
1520

>  <Wiener_index>
1012

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
429.93

>  <Accessible_Surface_Area>
583.14

>  <ASA_positive>
447.20

>  <ASA_negative>
135.94

>  <ASA_hydrophobic>
499.65

>  <ASA_polar>
83.49

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.24
10.00	-0.76
11.00	-0.97
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.58

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.03
9.00	8.24
10.00	8.76
11.00	8.97
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
82.88

>  <resonant_structures>
4

>  <number_of_bonds>
40

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
94.41

>  <maximal_proj_radius>
8.25

>  <minimal_proj_area>
44.06

>  <minimal_proj_radius>
5.01

$$$$
PE000994
  Mrv0541 05091615512D          

 21 22  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000994

>  <SMILES>
COC1=CC=C(\C=C\C2=CC(OC)=C(O)C(OC)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-19-14-8-6-12(7-9-14)4-5-13-10-15(20-2)17(18)16(11-13)21-3/h4-11.18H.1-3H3/b5-4+

>  <INCHI_KEY>
InChIKey=KRJGXNAUJLJILU-SNAWJCMRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.700529958493767

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
286.120509064

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H18O4

>  <JCHEM_IUPAC>
2.6-dimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenol

>  <ALOGPS_LOGP>
3.40

>  <JCHEM_LOGP>
3.5365077326666663

>  <ALOGPS_LOGS>
-4.55

>  <JCHEM_MASS>
286.3224

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.387026961523434

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.399199461167955

>  <JCHEM_POLAR_SURFACE_AREA>
47.92

>  <JCHEM_REFRACTIVITY>
82.88329999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.14e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2.6-dimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenol

>  <IUPAC_name>
2.6-dimethoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]phenol

>  <mass>
286.32

>  <empirical_formula>
C17H18O4

>  <atomic_composition_%w>
C (71.31%) - H (6.34%) - O (22.35%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
100.54

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
1

>  <logP>
3.54

>  <topological_PSA>
47.92

>  <molecular_polarizability>
31.67

>  <molecular_polarizability_avg>
31.70

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC=C(\C=C\C2=CC(OC)=C(O)C(OC)=C2)C=C1

>  <logD>
0.00	3.54
1.00	3.54
2.00	3.54
3.00	3.54
4.00	3.54
5.00	3.54
6.00	3.54
7.00	3.53
8.00	3.52
9.00	3.39
10.00	2.84
11.00	2.03
12.00	1.52
13.00	1.41
14.00	1.39

>  <Balaba_index>
1.67

>  <Harary_index>
67.88

>  <hyper_Wiener_index>
3981

>  <Platt_index>
58

>  <Randic_index>
10.17

>  <Szeged_index>
1564

>  <Wiener_index>
1040

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
429.56

>  <Accessible_Surface_Area>
589.51

>  <ASA_positive>
457.73

>  <ASA_negative>
131.78

>  <ASA_hydrophobic>
508.38

>  <ASA_polar>
81.13

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.29
10.00	-0.80
11.00	-0.98
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.56

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.04
9.00	8.29
10.00	8.80
11.00	8.98
12.00	9.00
13.00	9.00
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.96
9.00	0.71
10.00	0.20
11.00	0.02
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
82.88

>  <resonant_structures>
4

>  <number_of_bonds>
40

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
39

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
94.61

>  <maximal_proj_radius>
8.07

>  <minimal_proj_area>
42.06

>  <minimal_proj_radius>
5.23

$$$$
PE000995
  Mrv0541 05091615522D          

 34 36  0  0  0  0            999 V2000
   -2.5377    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -0.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6811    1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8245    0.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5377   -2.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8232   -2.9463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1087   -2.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1088   -1.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8232   -1.2963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3943   -1.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943   -2.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522   -3.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -3.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -3.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -3.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864   -0.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -1.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 23 10  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000995

>  <SMILES>
[H][C@@]1(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9.15-18.20-25H.(H.26.27)/b2-1-/t15-.16-.17+.18-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=QWSAYEBSTMCFKY-BMPGWQKJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
38.97125127981346

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
404.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.31

>  <JCHEM_LOGP>
1.4545973309999998

>  <ALOGPS_LOGS>
-2.69

>  <JCHEM_MASS>
404.3674

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.10200942018762

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1353625575872637

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826771564462

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
99.46729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <mass>
404.37

>  <empirical_formula>
C20H20O9

>  <atomic_composition_%w>
C (59.4%) - H (4.99%) - O (35.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
157.99

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
1.45

>  <topological_PSA>
156.91

>  <molecular_polarizability>
38.92

>  <molecular_polarizability_avg>
38.96

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.45
1.00	1.45
2.00	1.42
3.00	1.22
4.00	0.54
5.00	-0.41
6.00	-1.33
7.00	-1.91
8.00	-2.09
9.00	-2.36
10.00	-3.44
11.00	-5.11
12.00	-6.42
13.00	-7.49
14.00	-9.13

>  <Balaba_index>
1.37

>  <Harary_index>
110.68

>  <hyper_Wiener_index>
11225

>  <Platt_index>
118

>  <Randic_index>
15.47

>  <Szeged_index>
3732

>  <Wiener_index>
2460

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
508.46

>  <Accessible_Surface_Area>
512.78

>  <ASA_positive>
325.17

>  <ASA_negative>
187.61

>  <ASA_hydrophobic>
291.83

>  <ASA_polar>
220.95

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.42
4.00	-0.88
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.09
9.00	-1.60
10.00	-2.55
11.00	-3.00
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.07
3.00	18.42
4.00	18.88
5.00	18.99
6.00	19.00
7.00	19.01
8.00	19.08
9.00	19.56
10.00	20.59
11.00	21.01
12.00	21.40
13.00	22.23
14.00	22.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.93
3.00	5.58
4.00	5.12
5.00	5.01
6.00	5.00
7.00	4.99
8.00	4.92
9.00	4.44
10.00	3.41
11.00	2.99
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
99.47

>  <resonant_structures>
6

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
49

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
99.55

>  <maximal_proj_radius>
8.63

>  <minimal_proj_area>
51.86

>  <minimal_proj_radius>
4.73

$$$$
PE000996
  Mrv0541 05091615532D          

 21 22  0  0  0  0            999 V2000
   -7.6751    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6751   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606   -0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9606    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3896   -0.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -1.6303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -1.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000996

>  <SMILES>
OC1=CC=C(\C=C/C2=CC(OS(O)(=O)=O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17.18)19/h1-9.15-16H.(H.17.18.19)/b2-1-

>  <INCHI_KEY>
InChIKey=DULQFFCIVGYOFH-UPHRSURJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.58867499343095

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
308.035458806

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O6S

>  <JCHEM_IUPAC>
{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.9270775399999995

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
308.306

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.799440684642475

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126461504194382

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.950100726141476

>  <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

>  <JCHEM_REFRACTIVITY>
77.44729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.44e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
308.31

>  <empirical_formula>
C14H12O6S

>  <atomic_composition_%w>
C (54.54%) - H (3.92%) - O (31.14%) - S (10.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.56

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.93

>  <topological_PSA>
104.06

>  <molecular_polarizability>
30.06

>  <molecular_polarizability_avg>
28.61

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC=C(\C=C/C2=CC(OS(O)(=O)=O)=CC(O)=C2)C=C1

>  <logD>
0.00	0.99
1.00	0.62
2.00	0.56
3.00	0.55
4.00	0.55
5.00	0.55
6.00	0.55
7.00	0.54
8.00	0.49
9.00	0.08
10.00	-1.16
11.00	-2.74
12.00	-3.63
13.00	-3.84
14.00	-3.86

>  <Balaba_index>
1.66

>  <Harary_index>
67.76

>  <hyper_Wiener_index>
3973

>  <Platt_index>
62

>  <Randic_index>
9.82

>  <Szeged_index>
1526

>  <Wiener_index>
1042

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
386.53

>  <Accessible_Surface_Area>
475.82

>  <ASA_positive>
245.24

>  <ASA_negative>
230.58

>  <ASA_hydrophobic>
332.00

>  <ASA_polar>
143.82

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.86
10.00	-2.70
11.00	-2.96
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.99
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.02
8.00	11.14
9.00	11.80
10.00	12.69
11.00	12.96
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.98
8.00	1.86
9.00	1.20
10.00	0.31
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.45

>  <resonant_structures>
18

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
74.85

>  <maximal_proj_radius>
6.74

>  <minimal_proj_area>
49.73

>  <minimal_proj_radius>
4.54

$$$$
PE000997
  Mrv0541 05091615542D          

 34 36  0  0  0  0            999 V2000
   -1.8998   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287   -0.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    0.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    2.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    3.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -1.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    4.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0432    5.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7577    5.2889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7577    4.4639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0432    4.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4722    4.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    5.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143    6.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8998    5.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227    6.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439    6.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    5.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    4.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    3.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
  2 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000997

>  <SMILES>
[H][C@@]1(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9.15-18.20-25H.(H.26.27)/b2-1-/t15-.16-.17+.18-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=CDEBVTGYVFHDMA-BMPGWQKJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.173676078363485

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
404.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.44

>  <JCHEM_LOGP>
1.4545973309999998

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
404.3674

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.15697770036344

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601843077403645

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383319

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
99.46729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
404.37

>  <empirical_formula>
C20H20O9

>  <atomic_composition_%w>
C (59.4%) - H (4.99%) - O (35.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
219.91

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
1.45

>  <topological_PSA>
156.91

>  <molecular_polarizability>
38.92

>  <molecular_polarizability_avg>
38.95

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.45
1.00	1.45
2.00	1.43
3.00	1.26
4.00	0.64
5.00	-0.29
6.00	-1.22
7.00	-1.87
8.00	-2.08
9.00	-2.30
10.00	-3.04
11.00	-4.33
12.00	-5.77
13.00	-7.28
14.00	-9.08

>  <Balaba_index>
1.27

>  <Harary_index>
108.95

>  <hyper_Wiener_index>
13083

>  <Platt_index>
118

>  <Randic_index>
15.47

>  <Szeged_index>
4032

>  <Wiener_index>
2628

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
507.11

>  <Accessible_Surface_Area>
506.33

>  <ASA_positive>
320.04

>  <ASA_negative>
186.29

>  <ASA_hydrophobic>
289.16

>  <ASA_polar>
217.17

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.85
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.46
10.00	-2.21
11.00	-2.88
12.00	-3.43
13.00	-4.30
14.00	-5.05

>  <isoelectric_point>
0.01

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.05
3.00	18.35
4.00	18.85
5.00	18.98
6.00	19.00
7.00	19.01
8.00	19.07
9.00	19.43
10.00	20.08
11.00	20.76
12.00	21.37
13.00	22.22
14.00	22.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.95
3.00	5.65
4.00	5.15
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.93
9.00	4.57
10.00	3.92
11.00	3.24
12.00	2.63
13.00	1.78
14.00	1.02

>  <refractivity>
99.47

>  <resonant_structures>
6

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
49

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
103.14

>  <maximal_proj_radius>
8.56

>  <minimal_proj_area>
49.74

>  <minimal_proj_radius>
4.76

$$$$
PE000998
  Mrv0541 05091615552D          

 21 22  0  0  0  0            999 V2000
   -5.7018    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    2.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.8840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    0.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
 15 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE000998

>  <SMILES>
OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17.18)19/h1-9.15-16H.(H.17.18.19)/b2-1-

>  <INCHI_KEY>
InChIKey=KOTTWDFKZULRPN-UPHRSURJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.99335452455039

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
308.035458806

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O6S

>  <JCHEM_IUPAC>
{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.9270775399999995

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
308.306

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.157354540033946

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1090043031469756

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678025730951874

>  <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

>  <JCHEM_REFRACTIVITY>
77.44729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.34e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{4-[(Z)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
308.31

>  <empirical_formula>
C14H12O6S

>  <atomic_composition_%w>
C (54.54%) - H (3.92%) - O (31.14%) - S (10.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
23.74

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.93

>  <topological_PSA>
104.06

>  <molecular_polarizability>
30.06

>  <molecular_polarizability_avg>
28.99

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC(\C=C/C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

>  <logD>
0.00	1.00
1.00	0.62
2.00	0.56
3.00	0.55
4.00	0.55
5.00	0.55
6.00	0.55
7.00	0.55
8.00	0.52
9.00	0.32
10.00	-0.42
11.00	-1.68
12.00	-2.93
13.00	-3.65
14.00	-3.84

>  <Balaba_index>
1.57

>  <Harary_index>
66.96

>  <hyper_Wiener_index>
4499

>  <Platt_index>
62

>  <Randic_index>
9.82

>  <Szeged_index>
1626

>  <Wiener_index>
1098

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
385.86

>  <Accessible_Surface_Area>
486.03

>  <ASA_positive>
258.12

>  <ASA_negative>
227.91

>  <ASA_hydrophobic>
344.86

>  <ASA_polar>
141.17

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.46
10.00	-2.20
11.00	-2.82
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.99
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.01
8.00	11.07
9.00	11.43
10.00	12.07
11.00	12.70
12.00	12.96
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.93
9.00	1.57
10.00	0.93
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
77.45

>  <resonant_structures>
15

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
81.66

>  <maximal_proj_radius>
7.14

>  <minimal_proj_area>
44.18

>  <minimal_proj_radius>
4.49

$$$$
PE001000
  Mrv0541 05091615562D          

 22 23  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.3338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  7 22  1  4  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001000

>  <SMILES>
[H]C(=CC1=CC=C(O)C=C1)C1=CC(O)=CC(OS(O)(=O)=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17.18)19/h1-9.15-16H.(H.17.18.19)/b2-1+

>  <INCHI_KEY>
InChIKey=DULQFFCIVGYOFH-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.985964881760843

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
308.035458806

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O6S

>  <JCHEM_IUPAC>
{3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.9270775399999995

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
308.306

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.799440684642473

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126461504194382

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.950100726141476

>  <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

>  <JCHEM_REFRACTIVITY>
77.4473

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.44e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
308.31

>  <empirical_formula>
C14H12O6S

>  <atomic_composition_%w>
C (54.54%) - H (3.92%) - O (31.14%) - S (10.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
21.75

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.93

>  <topological_PSA>
104.06

>  <molecular_polarizability>
30.06

>  <molecular_polarizability_avg>
29.99

>  <rotatable_bonds>
4

>  <SMILES_format>
[H]C(=CC1=CC=C(O)C=C1)C1=CC(O)=CC(OS(O)(=O)=O)=C1

>  <logD>
0.00	0.99
1.00	0.62
2.00	0.56
3.00	0.55
4.00	0.55
5.00	0.55
6.00	0.55
7.00	0.54
8.00	0.49
9.00	0.08
10.00	-1.16
11.00	-2.74
12.00	-3.63
13.00	-3.84
14.00	-3.86

>  <Balaba_index>
1.66

>  <Harary_index>
67.76

>  <hyper_Wiener_index>
3973

>  <Platt_index>
66

>  <Randic_index>
10.23

>  <Szeged_index>
1526

>  <Wiener_index>
1042

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
385.95

>  <Accessible_Surface_Area>
509.11

>  <ASA_positive>
257.82

>  <ASA_negative>
251.29

>  <ASA_hydrophobic>
358.53

>  <ASA_polar>
150.58

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.86
10.00	-2.70
11.00	-2.96
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.99
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.02
8.00	11.14
9.00	11.80
10.00	12.69
11.00	12.96
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.98
8.00	1.86
9.00	1.20
10.00	0.31
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.45

>  <resonant_structures>
18

>  <number_of_bonds>
34

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
92.87

>  <maximal_proj_radius>
8.26

>  <minimal_proj_area>
40.92

>  <minimal_proj_radius>
4.91

$$$$
PE001002
  Mrv0541 05091615572D          

 25 26  0  0  0  0            999 V2000
   -3.4869   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -1.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    0.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999    1.3244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -3.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -3.5151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -2.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    0.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554    0.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001002

>  <SMILES>
OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O9S2/c15-12-5-3-10(4-6-12)1-2-11-7-13(22-24(16.17)18)9-14(8-11)23-25(19.20)21/h1-9.15H.(H.16.17.18)(H.19.20.21)/b2-1+

>  <INCHI_KEY>
InChIKey=AUJFEUYHBMJMOQ-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.472443411852616

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
387.992273362

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O9S2

>  <JCHEM_IUPAC>
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
-0.84

>  <JCHEM_LOGP>
2.4517641936666665

>  <ALOGPS_LOGS>
-3.71

>  <JCHEM_MASS>
388.37

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
-2.055758368469487

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.740966089508019

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.950100899206636

>  <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

>  <JCHEM_REFRACTIVITY>
87.43909999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
7.62e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-(sulfooxy)phenyl}oxidanesulfonic acid

>  <mass>
388.37

>  <empirical_formula>
C14H12O9S2

>  <atomic_composition_%w>
C (43.3%) - H (3.11%) - O (37.08%) - S (16.51%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
14.70

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.45

>  <topological_PSA>
147.43

>  <molecular_polarizability>
34.93

>  <molecular_polarizability_avg>
35.47

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1=CC=C(\C=C\C2=CC(OS(O)(=O)=O)=CC(OS(O)(=O)=O)=C2)C=C1

>  <logD>
0.00	-1.70
1.00	-2.22
2.00	-2.29
3.00	-2.30
4.00	-2.30
5.00	-2.30
6.00	-2.30
7.00	-2.30
8.00	-2.31
9.00	-2.42
10.00	-2.92
11.00	-3.74
12.00	-4.35
13.00	-4.51
14.00	-4.53

>  <Balaba_index>
1.73

>  <Harary_index>
87.94

>  <hyper_Wiener_index>
6501

>  <Platt_index>
76

>  <Randic_index>
11.50

>  <Szeged_index>
2302

>  <Wiener_index>
1622

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
464.60

>  <Accessible_Surface_Area>
605.64

>  <ASA_positive>
282.22

>  <ASA_negative>
323.41

>  <ASA_hydrophobic>
467.60

>  <ASA_polar>
138.04

>  <charge_distribution>
0.00	-1.99
1.00	-2.00
2.00	-2.00
3.00	-2.00
4.00	-2.00
5.00	-2.00
6.00	-2.00
7.00	-2.00
8.00	-2.03
9.00	-2.24
10.00	-2.76
11.00	-2.97
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	15.99
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.03
9.00	16.24
10.00	16.76
11.00	16.97
12.00	17.00
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.76
10.00	0.24
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
87.44

>  <resonant_structures>
50

>  <number_of_bonds>
38

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
37

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
103.94

>  <maximal_proj_radius>
8.34

>  <minimal_proj_area>
49.86

>  <minimal_proj_radius>
5.90

$$$$
PE001003
  Mrv0541 05091615582D          

 25 26  0  0  0  0            999 V2000
   -2.6010   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -1.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444    0.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -2.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -2.8501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7444   -3.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6174   -3.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4424   -2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001003

>  <SMILES>
OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O9S2/c15-12-7-11(8-14(9-12)23-25(19.20)21)2-1-10-3-5-13(6-4-10)22-24(16.17)18/h1-9.15H.(H.16.17.18)(H.19.20.21)/b2-1+

>  <INCHI_KEY>
InChIKey=DHYDAGFKCXRMSL-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
35.589527820763166

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
387.992273362

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O9S2

>  <JCHEM_IUPAC>
{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
-0.87

>  <JCHEM_LOGP>
2.4517641936666665

>  <ALOGPS_LOGS>
-3.76

>  <JCHEM_MASS>
388.37

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
-1.8600855825253477

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4935105256811516

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.042670022098982

>  <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

>  <JCHEM_REFRACTIVITY>
87.43909999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
6.74e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{3-hydroxy-5-[(E)-2-[4-(sulfooxy)phenyl]ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
388.37

>  <empirical_formula>
C14H12O9S2

>  <atomic_composition_%w>
C (43.3%) - H (3.11%) - O (37.08%) - S (16.51%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
13.22

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
3

>  <logP>
2.45

>  <topological_PSA>
147.43

>  <molecular_polarizability>
34.93

>  <molecular_polarizability_avg>
35.59

>  <rotatable_bonds>
6

>  <SMILES_format>
OC1=CC(OS(O)(=O)=O)=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=C1

>  <logD>
0.00	-1.48
1.00	-2.17
2.00	-2.29
3.00	-2.30
4.00	-2.30
5.00	-2.30
6.00	-2.30
7.00	-2.31
8.00	-2.35
9.00	-2.65
10.00	-3.40
11.00	-4.14
12.00	-4.43
13.00	-4.48
14.00	-4.48

>  <Balaba_index>
1.57

>  <Harary_index>
86.18

>  <hyper_Wiener_index>
8083

>  <Platt_index>
76

>  <Randic_index>
11.50

>  <Szeged_index>
2546

>  <Wiener_index>
1774

>  <Wiener_polarity>
31

>  <vdwaals_surface_area>
464.77

>  <Accessible_Surface_Area>
603.51

>  <ASA_positive>
289.85

>  <ASA_negative>
313.66

>  <ASA_hydrophobic>
465.61

>  <ASA_polar>
137.90

>  <charge_distribution>
0.00	-1.99
1.00	-2.00
2.00	-2.00
3.00	-2.00
4.00	-2.00
5.00	-2.00
6.00	-2.00
7.00	-2.01
8.00	-2.11
9.00	-2.56
10.00	-2.93
11.00	-2.99
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	15.99
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.01
8.00	16.11
9.00	16.56
10.00	16.93
11.00	16.99
12.00	17.00
13.00	17.00
14.00	17.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	0.99
8.00	0.89
9.00	0.44
10.00	0.07
11.00	0.01
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
87.44

>  <resonant_structures>
85

>  <number_of_bonds>
38

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
14

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
37

>  <aliphatic_atoms>
13

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
102.82

>  <maximal_proj_radius>
9.34

>  <minimal_proj_area>
47.51

>  <minimal_proj_radius>
5.03

$$$$
PE001004
  Mrv0541 05091615592D          

 34 36  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4163   -2.8088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4163   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7018   -4.0463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9874   -3.6338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9874   -2.8088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2729   -4.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018   -4.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -4.0463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8452   -2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308   -1.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1578   -3.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4739   -4.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178   -4.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   -3.2721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -2.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001004

>  <SMILES>
[H][C@@]1(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9.15-18.20-25H.(H.26.27)/b2-1+/t15-.16-.17+.18-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=QWSAYEBSTMCFKY-OTPOQTMVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.58923342154961

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
404.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.31

>  <JCHEM_LOGP>
1.4545973309999998

>  <ALOGPS_LOGS>
-2.69

>  <JCHEM_MASS>
404.3674

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.10200942018762

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1353625575872637

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826771564462

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
99.46729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
8.29e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid

>  <mass>
404.37

>  <empirical_formula>
C20H20O9

>  <atomic_composition_%w>
C (59.4%) - H (4.99%) - O (35.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
153.90

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
1.45

>  <topological_PSA>
156.91

>  <molecular_polarizability>
38.92

>  <molecular_polarizability_avg>
39.60

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.45
1.00	1.45
2.00	1.42
3.00	1.22
4.00	0.54
5.00	-0.41
6.00	-1.33
7.00	-1.91
8.00	-2.09
9.00	-2.36
10.00	-3.44
11.00	-5.11
12.00	-6.42
13.00	-7.49
14.00	-9.13

>  <Balaba_index>
1.37

>  <Harary_index>
110.68

>  <hyper_Wiener_index>
11225

>  <Platt_index>
118

>  <Randic_index>
15.47

>  <Szeged_index>
3732

>  <Wiener_index>
2460

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
509.16

>  <Accessible_Surface_Area>
543.85

>  <ASA_positive>
335.34

>  <ASA_negative>
208.51

>  <ASA_hydrophobic>
317.48

>  <ASA_polar>
226.37

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.07
3.00	-0.42
4.00	-0.88
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.09
9.00	-1.60
10.00	-2.55
11.00	-3.00
12.00	-3.44
13.00	-4.30
14.00	-5.05

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.07
3.00	18.42
4.00	18.88
5.00	18.99
6.00	19.00
7.00	19.01
8.00	19.08
9.00	19.56
10.00	20.59
11.00	21.01
12.00	21.40
13.00	22.23
14.00	22.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.93
3.00	5.58
4.00	5.12
5.00	5.01
6.00	5.00
7.00	4.99
8.00	4.92
9.00	4.44
10.00	3.41
11.00	2.99
12.00	2.60
13.00	1.77
14.00	1.02

>  <refractivity>
99.47

>  <resonant_structures>
6

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
49

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
106.61

>  <maximal_proj_radius>
8.48

>  <minimal_proj_area>
60.00

>  <minimal_proj_radius>
5.88

$$$$
PE001005
  Mrv0541 05091616002D          

 21 22  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.8088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -3.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -3.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459   -2.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001005

>  <SMILES>
OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17.18)19/h1-9.15-16H.(H.17.18.19)/b2-1+

>  <INCHI_KEY>
InChIKey=DULQFFCIVGYOFH-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
29.985964881760857

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
308.035458806

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O6S

>  <JCHEM_IUPAC>
{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.9270775399999995

>  <ALOGPS_LOGS>
-3.33

>  <JCHEM_MASS>
308.306

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.799440684642473

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.126461504194382

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.950100726141476

>  <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

>  <JCHEM_REFRACTIVITY>
77.4473

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.44e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
308.31

>  <empirical_formula>
C14H12O6S

>  <atomic_composition_%w>
C (54.54%) - H (3.92%) - O (31.14%) - S (10.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
21.75

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.93

>  <topological_PSA>
104.06

>  <molecular_polarizability>
30.06

>  <molecular_polarizability_avg>
29.99

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC=C(\C=C\C2=CC(O)=CC(OS(O)(=O)=O)=C2)C=C1

>  <logD>
0.00	0.99
1.00	0.62
2.00	0.56
3.00	0.55
4.00	0.55
5.00	0.55
6.00	0.55
7.00	0.54
8.00	0.49
9.00	0.08
10.00	-1.16
11.00	-2.74
12.00	-3.63
13.00	-3.84
14.00	-3.86

>  <Balaba_index>
1.66

>  <Harary_index>
67.76

>  <hyper_Wiener_index>
3973

>  <Platt_index>
62

>  <Randic_index>
9.82

>  <Szeged_index>
1526

>  <Wiener_index>
1042

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
385.95

>  <Accessible_Surface_Area>
509.11

>  <ASA_positive>
257.82

>  <ASA_negative>
251.29

>  <ASA_hydrophobic>
358.53

>  <ASA_polar>
150.58

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.02
8.00	-1.17
9.00	-1.86
10.00	-2.70
11.00	-2.96
12.00	-3.00
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.99
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.02
8.00	11.14
9.00	11.80
10.00	12.69
11.00	12.96
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.98
8.00	1.86
9.00	1.20
10.00	0.31
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
77.45

>  <resonant_structures>
18

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
92.88

>  <maximal_proj_radius>
8.26

>  <minimal_proj_area>
40.92

>  <minimal_proj_radius>
4.91

$$$$
PE001006
  Mrv0541 05091616012D          

 34 36  0  0  0  0            999 V2000
   -3.5584   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7018    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729   -2.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0140    5.0287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7005    4.6162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7005    3.7912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0140    3.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4150    3.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    5.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    4.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    5.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700    5.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420    4.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    2.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    2.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  1  0  0  0
 20 26  1  6  0  0  0
 19 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 19 30  1  6  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 23 34  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001006

>  <SMILES>
[H][C@@]1(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9.15-18.20-25H.(H.26.27)/b2-1+/t15-.16-.17+.18-.20+/m0/s1

>  <INCHI_KEY>
InChIKey=CDEBVTGYVFHDMA-OTPOQTMVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.902082968264935

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
404.110732238

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H20O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
1.44

>  <JCHEM_LOGP>
1.4545973309999998

>  <ALOGPS_LOGS>
-2.74

>  <JCHEM_MASS>
404.3674

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.15697770036344

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.2601843077403645

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.686826761383319

>  <JCHEM_POLAR_SURFACE_AREA>
156.91

>  <JCHEM_REFRACTIVITY>
99.46729999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
7.31e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenoxy}-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
404.37

>  <empirical_formula>
C20H20O9

>  <atomic_composition_%w>
C (59.4%) - H (4.99%) - O (35.61%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
154.56

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
1.45

>  <topological_PSA>
156.91

>  <molecular_polarizability>
38.92

>  <molecular_polarizability_avg>
39.78

>  <rotatable_bonds>
5

>  <SMILES_format>
[H][C@@]1(OC2=CC=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	1.45
1.00	1.45
2.00	1.43
3.00	1.26
4.00	0.64
5.00	-0.29
6.00	-1.22
7.00	-1.87
8.00	-2.08
9.00	-2.30
10.00	-3.04
11.00	-4.33
12.00	-5.77
13.00	-7.28
14.00	-9.08

>  <Balaba_index>
1.27

>  <Harary_index>
108.95

>  <hyper_Wiener_index>
13083

>  <Platt_index>
118

>  <Randic_index>
15.47

>  <Szeged_index>
4032

>  <Wiener_index>
2628

>  <Wiener_polarity>
46

>  <vdwaals_surface_area>
508.97

>  <Accessible_Surface_Area>
540.75

>  <ASA_positive>
336.59

>  <ASA_negative>
204.16

>  <ASA_hydrophobic>
314.07

>  <ASA_polar>
226.68

>  <charge_distribution>
0.00	0.00
1.00	-0.01
2.00	-0.05
3.00	-0.35
4.00	-0.85
5.00	-0.98
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.46
10.00	-2.21
11.00	-2.88
12.00	-3.43
13.00	-4.30
14.00	-5.05

>  <isoelectric_point>
0.01

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.05
3.00	18.35
4.00	18.85
5.00	18.98
6.00	19.00
7.00	19.01
8.00	19.07
9.00	19.43
10.00	20.08
11.00	20.76
12.00	21.37
13.00	22.22
14.00	22.98

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.95
3.00	5.65
4.00	5.15
5.00	5.02
6.00	5.00
7.00	4.99
8.00	4.93
9.00	4.57
10.00	3.92
11.00	3.24
12.00	2.63
13.00	1.78
14.00	1.02

>  <refractivity>
99.47

>  <resonant_structures>
6

>  <number_of_bonds>
51

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
49

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
18

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
106.67

>  <maximal_proj_radius>
9.12

>  <minimal_proj_area>
50.94

>  <minimal_proj_radius>
4.63

$$$$
PE001007
  Mrv0541 05091616022D          

 21 22  0  0  0  0            999 V2000
   -2.2485   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    2.0331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001007

>  <SMILES>
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17.18)19/h1-9.15-16H.(H.17.18.19)/b2-1+

>  <INCHI_KEY>
InChIKey=KOTTWDFKZULRPN-OWOJBTEDSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
30.01034429070457

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
308.035458806

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H12O6S

>  <JCHEM_IUPAC>
{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <ALOGPS_LOGP>
0.65

>  <JCHEM_LOGP>
2.9270775399999995

>  <ALOGPS_LOGS>
-3.36

>  <JCHEM_MASS>
308.306

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
9.157354540033946

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1090043031469756

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.678025730951874

>  <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

>  <JCHEM_REFRACTIVITY>
77.4473

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
1.34e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <IUPAC_name>
{4-[(E)-2-(3.5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

>  <mass>
308.31

>  <empirical_formula>
C14H12O6S

>  <atomic_composition_%w>
C (54.54%) - H (3.92%) - O (31.14%) - S (10.4%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
24.75

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
2.93

>  <topological_PSA>
104.06

>  <molecular_polarizability>
30.06

>  <molecular_polarizability_avg>
30.00

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

>  <logD>
0.00	1.00
1.00	0.62
2.00	0.56
3.00	0.55
4.00	0.55
5.00	0.55
6.00	0.55
7.00	0.55
8.00	0.52
9.00	0.32
10.00	-0.42
11.00	-1.68
12.00	-2.93
13.00	-3.65
14.00	-3.84

>  <Balaba_index>
1.57

>  <Harary_index>
66.96

>  <hyper_Wiener_index>
4499

>  <Platt_index>
62

>  <Randic_index>
9.82

>  <Szeged_index>
1626

>  <Wiener_index>
1098

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
385.94

>  <Accessible_Surface_Area>
508.64

>  <ASA_positive>
268.77

>  <ASA_negative>
239.87

>  <ASA_hydrophobic>
357.96

>  <ASA_polar>
150.68

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.01
8.00	-1.07
9.00	-1.46
10.00	-2.20
11.00	-2.82
12.00	-2.98
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	10.99
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.01
8.00	11.07
9.00	11.43
10.00	12.07
11.00	12.70
12.00	12.96
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.01
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.93
9.00	1.57
10.00	0.93
11.00	0.30
12.00	0.04
13.00	0.00
14.00	0.00

>  <refractivity>
77.45

>  <resonant_structures>
15

>  <number_of_bonds>
34

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
33

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
91.59

>  <maximal_proj_radius>
8.29

>  <minimal_proj_area>
35.80

>  <minimal_proj_radius>
4.61

$$$$
185914
  Mrv0541 05091616032D          

 17 18  0  0  0  0            999 V2000
    4.5079   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001008

>  <SMILES>
OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9.15-17H.1-2H2

>  <INCHI_KEY>
InChIKey=HITJFUSPLYBJPE-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.816576399629202

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
230.094294314

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C14H14O3

>  <JCHEM_IUPAC>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1.3-diol

>  <ALOGPS_LOGP>
2.45

>  <JCHEM_LOGP>
3.5989125430000004

>  <ALOGPS_LOGS>
-3.45

>  <JCHEM_MASS>
230.2592

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.220351203729487

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.30352527101386

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.442613297531204

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
66.33890000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
8.12e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
dihydroresveratrol

>  <IUPAC_name>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1.3-diol

>  <mass>
230.26

>  <empirical_formula>
C14H14O3

>  <atomic_composition_%w>
C (73.03%) - H (6.13%) - O (20.85%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
57.69

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
3.60

>  <topological_PSA>
60.69

>  <molecular_polarizability>
25.26

>  <molecular_polarizability_avg>
24.82

>  <rotatable_bonds>
3

>  <SMILES_format>
OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1

>  <logD>
0.00	3.60
1.00	3.60
2.00	3.60
3.00	3.60
4.00	3.60
5.00	3.60
6.00	3.60
7.00	3.60
8.00	3.58
9.00	3.42
10.00	2.64
11.00	0.86
12.00	-1.29
13.00	-2.65
14.00	-3.05

>  <Balaba_index>
1.67

>  <Harary_index>
49.73

>  <hyper_Wiener_index>
1958

>  <Platt_index>
48

>  <Randic_index>
8.13

>  <Szeged_index>
902

>  <Wiener_index>
582

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
337.57

>  <Accessible_Surface_Area>
427.72

>  <ASA_positive>
274.71

>  <ASA_negative>
153.01

>  <ASA_hydrophobic>
299.11

>  <ASA_polar>
128.61

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.06
9.00	-0.43
10.00	-1.45
11.00	-2.53
12.00	-2.94
13.00	-2.99
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.05
9.00	6.37
10.00	7.29
11.00	8.43
12.00	8.92
13.00	8.99
14.00	9.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.95
9.00	2.63
10.00	1.71
11.00	0.57
12.00	0.08
13.00	0.01
14.00	0.00

>  <refractivity>
66.34

>  <resonant_structures>
1

>  <number_of_bonds>
32

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
31

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
77.55

>  <maximal_proj_radius>
7.17

>  <minimal_proj_area>
33.12

>  <minimal_proj_radius>
3.91

$$$$
115089
  Mrv0541 05091616042D          

 22 23  0  0  1  0            999 V2000
    5.2224   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001009

>  <SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6.9-10.15-16.19-22H.7-8.11-12H2/t15-.16-/m0/s1

>  <INCHI_KEY>
InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.762608242053865

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
302.151809192

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O4

>  <JCHEM_IUPAC>
(2R.3R)-2.3-bis[(3-hydroxyphenyl)methyl]butane-1.4-diol

>  <ALOGPS_LOGP>
1.91

>  <JCHEM_LOGP>
2.648203614

>  <ALOGPS_LOGS>
-4.09

>  <JCHEM_MASS>
302.3649

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.395474277447398

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.793418141582793

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.603209181436301

>  <JCHEM_POLAR_SURFACE_AREA>
80.92

>  <JCHEM_REFRACTIVITY>
86.36060000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
2.47e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
enterodiol

>  <IUPAC_name>
(2R.3R)-2.3-bis[(3-hydroxyphenyl)methyl]butane-1.4-diol

>  <mass>
302.36

>  <empirical_formula>
C18H22O4

>  <atomic_composition_%w>
C (71.5%) - H (7.33%) - O (21.17%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.21

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
4

>  <logP>
2.65

>  <topological_PSA>
80.92

>  <molecular_polarizability>
33.26

>  <molecular_polarizability_avg>
32.76

>  <rotatable_bonds>
7

>  <SMILES_format>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1

>  <logD>
0.00	2.65
1.00	2.65
2.00	2.65
3.00	2.65
4.00	2.65
5.00	2.65
6.00	2.65
7.00	2.65
8.00	2.64
9.00	2.58
10.00	2.14
11.00	0.77
12.00	-0.85
13.00	-1.67
14.00	-1.85

>  <Balaba_index>
1.69

>  <Harary_index>
73.19

>  <hyper_Wiener_index>
4073

>  <Platt_index>
60

>  <Randic_index>
10.62

>  <Szeged_index>
1523

>  <Wiener_index>
1121

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
465.40

>  <Accessible_Surface_Area>
467.34

>  <ASA_positive>
320.03

>  <ASA_negative>
147.30

>  <ASA_hydrophobic>
333.80

>  <ASA_polar>
133.53

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.21
10.00	-1.06
11.00	-1.83
12.00	-1.98
13.00	-2.01
14.00	-2.08

>  <isoelectric_point>
3.70

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.00
8.00	8.02
9.00	8.15
10.00	8.89
11.00	9.78
12.00	9.98
13.00	10.00
14.00	10.07

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.00
7.00	4.00
8.00	3.98
9.00	3.85
10.00	3.11
11.00	2.22
12.00	2.02
13.00	2.00
14.00	1.93

>  <refractivity>
86.36

>  <resonant_structures>
1

>  <number_of_bonds>
45

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
44

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
83.41

>  <maximal_proj_radius>
7.29

>  <minimal_proj_area>
51.35

>  <minimal_proj_radius>
5.12

$$$$
10685477
  Mrv0541 05091616052D          

 22 24  0  0  1  0            999 V2000
    4.6867    2.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666    2.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   -2.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.6904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.0260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0992    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749   -1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001010

>  <SMILES>
OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6.8-9.14.17.19-20H.7.10-11H2/t14-.17+/m0/s1

>  <INCHI_KEY>
InChIKey=HVDGDHBAMCBBLR-WMLDXEAASA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.725854481043445

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
298.120509064

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O4

>  <JCHEM_IUPAC>
(3R.4R)-3.4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
3.20

>  <JCHEM_LOGP>
3.607125042333333

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
298.3331

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.765099955610825

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.163039070788626

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9640436366683405

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
82.70800000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.24e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
enterolactone

>  <IUPAC_name>
(3R.4R)-3.4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
298.33

>  <empirical_formula>
C18H18O4

>  <atomic_composition_%w>
C (72.47%) - H (6.08%) - O (21.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
48.91

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.61

>  <topological_PSA>
66.76

>  <molecular_polarizability>
32.21

>  <molecular_polarizability_avg>
31.73

>  <rotatable_bonds>
4

>  <SMILES_format>
OC1=CC=CC(C[C@H]2COC(=O)[C@@H]2CC2=CC(O)=CC=C2)=C1

>  <logD>
0.00	3.61
1.00	3.61
2.00	3.61
3.00	3.61
4.00	3.61
5.00	3.61
6.00	3.61
7.00	3.60
8.00	3.58
9.00	3.35
10.00	2.33
11.00	0.67
12.00	-0.51
13.00	-0.82
14.00	-0.86

>  <Balaba_index>
1.53

>  <Harary_index>
74.94

>  <hyper_Wiener_index>
3991

>  <Platt_index>
66

>  <Randic_index>
10.61

>  <Szeged_index>
1553

>  <Wiener_index>
1104

>  <Wiener_polarity>
30

>  <vdwaals_surface_area>
430.13

>  <Accessible_Surface_Area>
480.46

>  <ASA_positive>
294.88

>  <ASA_negative>
185.58

>  <ASA_hydrophobic>
365.01

>  <ASA_polar>
115.45

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.08
9.00	-0.55
10.00	-1.50
11.00	-1.93
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.01
8.00	6.07
9.00	6.51
10.00	7.55
11.00	7.94
12.00	7.99
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	1.99
8.00	1.93
9.00	1.49
10.00	0.45
11.00	0.06
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
82.71

>  <resonant_structures>
3

>  <number_of_bonds>
42

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
7

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
40

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;1;1;1;0;0;1;1;1;1;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
84.54

>  <maximal_proj_radius>
7.89

>  <minimal_proj_area>
38.65

>  <minimal_proj_radius>
3.90

$$$$
PE001011
  Mrv0541 05091616072D          

 75 82  0  0  0  0            999 V2000
   -3.9003  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  160.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713  161.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  161.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149  162.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297  162.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042  162.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  160.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0424  160.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569  159.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424  158.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279  159.4017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3279  160.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010  157.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155  158.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854  156.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104  156.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653  157.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6148  159.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3292  158.9893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3292  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6147  157.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9003  158.1643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9003  158.9893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  157.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0437  159.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7582  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  156.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1858  155.2768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4713  155.6893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4713  156.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1858  156.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7569  156.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568  155.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  155.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147  154.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  158.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9016  158.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9016  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1871  157.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4726  157.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4726  158.5768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7582  157.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1871  156.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  157.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6160  158.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3305  158.5767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984  159.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136  159.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0707  158.6276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3868  157.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9307  157.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588  158.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181  159.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578  154.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018  154.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298  156.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138  157.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161  157.5588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6431  158.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9591  156.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5031  156.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7311  158.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1904  159.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 17 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 19  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10  4  1  1  0  0  0
  3 25  1  0  0  0  0
 31 25  1  1  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  1  0  0  0
 28 29  1  0  0  0  0
 28 34  1  6  0  0  0
 29 30  1  0  0  0  0
 29 33  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 35 36  1  0  0  0  0
 42 32  1  1  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 46  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 44  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 46 47  1  0  0  0  0
 53 36  1  1  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 49 57  1  1  0  0  0
 50 51  1  0  0  0  0
 50 56  1  6  0  0  0
 51 52  1  0  0  0  0
 51 55  1  1  0  0  0
 52 53  1  0  0  0  0
 52 54  1  6  0  0  0
 57 58  1  0  0  0  0
 10 59  1  6  0  0  0
 14 60  1  6  0  0  0
 27 61  1  6  0  0  0
 28 62  1  1  0  0  0
 29 63  1  6  0  0  0
 30 64  1  1  0  0  0
 31 65  1  6  0  0  0
 38 66  1  6  0  0  0
 39 67  1  1  0  0  0
 40 68  1  6  0  0  0
 41 69  1  1  0  0  0
 42 70  1  6  0  0  0
 49 71  1  6  0  0  0
 50 72  1  1  0  0  0
 51 73  1  6  0  0  0
 52 74  1  1  0  0  0
 53 75  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001011

>  <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(C=C4OCOC4=C3)[C@]3([H])CO[C@@]([H])(CO3)C3=CC=C4OCOC4=C3)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H46O22/c37-6-20-25(39)28(42)31(45)34(55-20)49-10-24-27(41)30(44)33(58-35-32(46)29(43)26(40)21(7-38)56-35)36(57-24)54-16-5-19-18(52-12-53-19)4-14(16)23-9-47-22(8-48-23)13-1-2-15-17(3-13)51-11-50-15/h1-5.20-46H.6-12H2/t20-.21-.22+.23+.24-.25-.26-.27-.28+.29+.30+.31-.32-.33-.34-.35+.36-/m1/s1

>  <INCHI_KEY>
InChIKey=KKJBZOSTUMQZAI-VTBBPSJISA-N

>  <JCHEM_ACCEPTOR_COUNT>
22

>  <JCHEM_AVERAGE_POLARIZABILITY>
78.9710527626554

>  <JCHEM_DONOR_COUNT>
10

>  <JCHEM_EXACT_MASS>
830.248073156

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H46O22

>  <JCHEM_IUPAC>
(2S.3R.4S.5S.6R)-2-{[(2S.3R.4S.5S.6R)-2-({6-[(2R.5R)-5-(2H-1.3-benzodioxol-5-yl)-1.4-dioxan-2-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <ALOGPS_LOGP>
-1.19

>  <JCHEM_LOGP>
-3.392308413

>  <ALOGPS_LOGS>
-1.73

>  <JCHEM_MASS>
830.7372

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.31336002400084

>  <JCHEM_PKA_STRONGEST_ACIDIC>
11.847409944047401

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

>  <JCHEM_POLAR_SURFACE_AREA>
313.06

>  <JCHEM_REFRACTIVITY>
181.13830000000007

>  <JCHEM_ROTATABLE_BOND_COUNT>
11

>  <ALOGPS_SOLUBILITY>
1.54e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3R.4S.5S.6R)-2-{[(2S.3R.4S.5S.6R)-2-({6-[(2R.5R)-5-(2H-1.3-benzodioxol-5-yl)-1.4-dioxan-2-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <IUPAC_name>
(2S.3R.4S.5S.6R)-2-{[(2S.3R.4S.5S.6R)-2-({6-[(2R.5R)-5-(2H-1.3-benzodioxol-5-yl)-1.4-dioxan-2-yl]-2H-1.3-benzodioxol-5-yl}oxy)-4.5-dihydroxy-6-({[(2R.3R.4S.5S.6R)-3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3.4.5-triol

>  <mass>
830.74

>  <empirical_formula>
C36H46O22

>  <atomic_composition_%w>
C (52.05%) - H (5.58%) - O (42.37%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
517.01

>  <H_bonds_acceptors>
22

>  <H_bonds_donors>
10

>  <logP>
-3.39

>  <topological_PSA>
313.06

>  <molecular_polarizability>
74.89

>  <molecular_polarizability_avg>
78.94

>  <rotatable_bonds>
11

>  <SMILES_format>
[H][C@]1(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=C(C=C4OCOC4=C3)[C@]3([H])CO[C@@]([H])(CO3)C3=CC=C4OCOC4=C3)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

>  <logD>
0.00	-3.39
1.00	-3.39
2.00	-3.39
3.00	-3.39
4.00	-3.39
5.00	-3.39
6.00	-3.39
7.00	-3.39
8.00	-3.39
9.00	-3.39
10.00	-3.40
11.00	-3.45
12.00	-3.90
13.00	-5.95
14.00	-10.27

>  <Balaba_index>
0.97

>  <Harary_index>
312.07

>  <hyper_Wiener_index>
90042

>  <Platt_index>
294

>  <Randic_index>
33.81

>  <Szeged_index>
22740

>  <Wiener_index>
14604

>  <Wiener_polarity>
108

>  <vdwaals_surface_area>
1068.90

>  <Accessible_Surface_Area>
881.73

>  <ASA_positive>
660.89

>  <ASA_negative>
220.84

>  <ASA_hydrophobic>
529.56

>  <ASA_polar>
352.17

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.03
11.00	-0.25
12.00	-1.52
13.00	-4.15
14.00	-6.71

>  <isoelectric_point>
4.56

>  <H_bonds_acceptors_multiplicity>
44

>  <H_bonds_donors_multiplicity>
10

>  <H_bonds_accep_avg_multiplicity>
0.00	44.00
1.00	44.00
2.00	44.00
3.00	44.00
4.00	44.00
5.00	44.00
6.00	44.00
7.00	44.00
8.00	44.00
9.00	44.00
10.00	44.01
11.00	44.14
12.00	45.00
13.00	47.25
14.00	49.40

>  <H_bonds_donor_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.00
9.00	10.00
10.00	9.99
11.00	9.86
12.00	9.00
13.00	6.75
14.00	4.60

>  <refractivity>
181.14

>  <resonant_structures>
1

>  <number_of_bonds>
111

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
53

>  <aromatic_bonds>
12

>  <chain_bonds>
21

>  <number_of_ring_bonds>
44

>  <number_of_atoms>
104

>  <aliphatic_atoms>
46

>  <aliphatic_rings>
6

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
4

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
6

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
16

>  <cyclomatic_num>
8

>  <C_rings>
2

>  <atom_in_ring>
42

>  <number_of_rings>
8

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;1;1;1;1;1;1;1;1;2;2;1;1;1;1;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
6

>  <ring_systems>
6

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
6

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
17

>  <stereogenic_tetrahedral_atoms>
17

>  <maximal_proj_area>
167.48

>  <maximal_proj_radius>
9.59

>  <minimal_proj_area>
112.55

>  <minimal_proj_radius>
8.11

$$$$
23915
  Mrv0541 05091616082D          

 31 33  0  0  1  0            999 V2000
    6.3145    2.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394   -1.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0003   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 23  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  1  0  0  0  0
  6 30  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001012

>  <SMILES>
COC1=C(OC)C(OC)=C2C(CC(C)C(C)(O)CC3=CC(OC)=C(OC)C(OC)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13.2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11.13.25H.9.12H2.1-8H3

>  <INCHI_KEY>
InChIKey=YEFOAORQXAOVJQ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
46.68178599181995

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
432.214803378

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H32O7

>  <JCHEM_IUPAC>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaen-9-ol

>  <ALOGPS_LOGP>
3.76

>  <JCHEM_LOGP>
3.385528757666667

>  <ALOGPS_LOGS>
-4.57

>  <JCHEM_MASS>
432.5067

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
14.639729749653103

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9563822075017328

>  <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

>  <JCHEM_REFRACTIVITY>
118.23489999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
1.17e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaen-9-ol

>  <IUPAC_name>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0².?]hexadeca-1(16).2.4.6.12.14-hexaen-9-ol

>  <mass>
432.51

>  <empirical_formula>
C24H32O7

>  <atomic_composition_%w>
C (66.65%) - H (7.46%) - O (25.89%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
204.57

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
3.39

>  <topological_PSA>
75.61

>  <molecular_polarizability>
47.17

>  <molecular_polarizability_avg>
46.48

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(CC(C)(O)C(C)C2)C=C(OC)C(OC)=C1OC

>  <logD>
0.00	3.39
1.00	3.39
2.00	3.39
3.00	3.39
4.00	3.39
5.00	3.39
6.00	3.39
7.00	3.39
8.00	3.39
9.00	3.39
10.00	3.39
11.00	3.39
12.00	3.38
13.00	3.38
14.00	3.30

>  <Balaba_index>
2.04

>  <Harary_index>
136.89

>  <hyper_Wiener_index>
7395

>  <Platt_index>
98

>  <Randic_index>
14.77

>  <Szeged_index>
4218

>  <Wiener_index>
2198

>  <Wiener_polarity>
65

>  <vdwaals_surface_area>
696.23

>  <Accessible_Surface_Area>
707.25

>  <ASA_positive>
610.59

>  <ASA_negative>
96.66

>  <ASA_hydrophobic>
629.44

>  <ASA_polar>
77.80

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.02
14.00	-0.19

>  <isoelectric_point>
5.87

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.02
14.00	14.19

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	0.98
14.00	0.81

>  <refractivity>
118.23

>  <resonant_structures>
1

>  <number_of_bonds>
65

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
15

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
63

>  <aliphatic_atoms>
19

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;0;1;1;1;1;2;2;0;0;2;2;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
0

>  <largest_ring_size>
8

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
113.52

>  <maximal_proj_radius>
7.88

>  <minimal_proj_area>
71.19

>  <minimal_proj_radius>
6.16

$$$$
3085191
  Mrv0541 05091616092D          

 39 43  0  0  1  0            999 V2000
    4.0133    1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    2.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -0.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4784   -2.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7124   -2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225   -1.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    1.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6140    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1419    1.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9190    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1775    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -0.0561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8007   -1.1689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7570   -1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802   -0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233   -0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807   -2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
 11  2  1  1  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
 21  4  1  1  0  0  0
  5 29  1  0  0  0  0
  5 35  1  0  0  0  0
  6 30  1  0  0  0  0
  6 35  1  0  0  0  0
  7 27  1  0  0  0  0
  7 36  1  0  0  0  0
  8 26  2  0  0  0  0
  9 31  1  0  0  0  0
  9 37  1  0  0  0  0
 10 32  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  1  0  0  0
 13 15  1  0  0  0  0
 13 39  1  1  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  2  0  0  0  0
 16 18  1  0  0  0  0
 16 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 27  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 33  1  0  0  0  0
 22 28  1  0  0  0  0
 22 34  1  6  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001013

>  <SMILES>
[H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C(C(C[C@H](C)[C@]1(C)O)=CC1=C3OCO1)C1=C(OC)C(OC)=C(OC)C=C21

>  <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13.3)30)38-26(29)28(4.31)14(2)11-35-24/h9-10.13-14.25.30-31H.8.11-12H2.1-7H3/t13-.14-.25-.27-.28+/m0/s1

>  <INCHI_KEY>
InChIKey=VLLFEMVDMFTBHG-SMWGPYIJSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
54.07793812373772

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
530.215197308

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H34O10

>  <JCHEM_IUPAC>
(11S.12R.15S.24S.25S)-12.25-dihydroxy-18.19.20-trimethoxy-11.12.24.25-tetramethyl-4.6.9.14-tetraoxapentacyclo[13.7.3.0^{3.7}.0^{8.22}.0^{16.21}]pentacosa-1(22).2.7.16(21).17.19-hexaen-13-one

>  <ALOGPS_LOGP>
2.97

>  <JCHEM_LOGP>
3.0414665026666654

>  <ALOGPS_LOGS>
-4.04

>  <JCHEM_MASS>
530.5636

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
13.691180446540994

>  <JCHEM_PKA_STRONGEST_ACIDIC>
12.288337828168418

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.3793700141988943

>  <JCHEM_POLAR_SURFACE_AREA>
122.14000000000001

>  <JCHEM_REFRACTIVITY>
134.908

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
4.87e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(11S.12R.15S.24S.25S)-12.25-dihydroxy-18.19.20-trimethoxy-11.12.24.25-tetramethyl-4.6.9.14-tetraoxapentacyclo[13.7.3.0^{3.7}.0^{8.22}.0^{16.21}]pentacosa-1(22).2.7.16(21).17.19-hexaen-13-one

>  <IUPAC_name>
(11S.12R.15S.24S.25S)-12.25-dihydroxy-18.19.20-trimethoxy-11.12.24.25-tetramethyl-4.6.9.14-tetraoxapentacyclo[13.7.3.0³.?.0?.²².0¹?.²¹]pentacosa-1.3(7).8(22).16.18.20-hexaen-13-one

>  <mass>
530.56

>  <empirical_formula>
C28H34O10

>  <atomic_composition_%w>
C (63.39%) - H (6.46%) - O (30.16%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
262.19

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
2

>  <logP>
3.04

>  <topological_PSA>
122.14

>  <molecular_polarizability>
54.59

>  <molecular_polarizability_avg>
54.06

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]12OC(=O)[C@](C)(O)[C@@H](C)COC3=C4OCOC4=CC(C[C@H](C)[C@]1(C)O)=C3C1=C2C=C(OC)C(OC)=C1OC

>  <logD>
0.00	3.04
1.00	3.04
2.00	3.04
3.00	3.04
4.00	3.04
5.00	3.04
6.00	3.04
7.00	3.04
8.00	3.04
9.00	3.04
10.00	3.04
11.00	3.02
12.00	2.86
13.00	2.19
14.00	0.87

>  <Balaba_index>
1.72

>  <Harary_index>
193.73

>  <hyper_Wiener_index>
12059

>  <Platt_index>
138

>  <Randic_index>
18.33

>  <Szeged_index>
7384

>  <Wiener_index>
3493

>  <Wiener_polarity>
86

>  <vdwaals_surface_area>
780.70

>  <Accessible_Surface_Area>
695.99

>  <ASA_positive>
556.40

>  <ASA_negative>
139.59

>  <ASA_hydrophobic>
571.68

>  <ASA_polar>
124.31

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.01
11.00	-0.05
12.00	-0.36
13.00	-1.01
14.00	-1.66

>  <isoelectric_point>
4.54

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.00
2.00	18.00
3.00	18.00
4.00	18.00
5.00	18.00
6.00	18.00
7.00	18.00
8.00	18.00
9.00	18.00
10.00	18.01
11.00	18.05
12.00	18.35
13.00	19.01
14.00	19.66

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	2.00
9.00	2.00
10.00	1.99
11.00	1.95
12.00	1.65
13.00	0.99
14.00	0.34

>  <refractivity>
134.91

>  <resonant_structures>
3

>  <number_of_bonds>
76

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
30

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
29

>  <number_of_atoms>
72

>  <aliphatic_atoms>
26

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
2

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;1;0;1;1;0;0;0;0;1;1;2;1;3;2;0;3;3;0;1;1;2;1;1;1;1;1;2;2;1;1;0;0;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
2

>  <largest_ring_size>
11

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
5

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
107.02

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
87.84

>  <minimal_proj_radius>
6.57

$$$$
3001662
  Mrv0541 05091616102D          

 30 33  0  0  1  0            999 V2000
    5.5524    2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -2.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -2.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.7082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9988    1.3925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4744    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -2.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001014

>  <SMILES>
COC1=C(OC)C(OC)=C2C(C[C@](C)(O)[C@@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12.2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9.12.24H.7.10-11H2.1-6H3/t12-.23-/m0/s1

>  <INCHI_KEY>
InChIKey=ZWRRJEICIPUPHZ-MYODQAERSA-N

>  <JCHEM_ACCEPTOR_COUNT>
7

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.192024193418845

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
416.18350325

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H28O7

>  <JCHEM_IUPAC>
(9S.10S)-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-9-ol

>  <ALOGPS_LOGP>
3.37

>  <JCHEM_LOGP>
3.3241047566666664

>  <ALOGPS_LOGS>
-4.21

>  <JCHEM_MASS>
416.4642

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
14.63955577923825

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.956458302161189

>  <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

>  <JCHEM_REFRACTIVITY>
111.07539999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.60e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(9S.10S)-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-9-ol

>  <IUPAC_name>
(9S.10S)-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0².?.0¹?.¹?]nonadeca-1(19).2.4.6.12.14(18)-hexaen-9-ol

>  <mass>
416.46

>  <empirical_formula>
C23H28O7

>  <atomic_composition_%w>
C (66.33%) - H (6.78%) - O (26.89%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
182.11

>  <H_bonds_acceptors>
7

>  <H_bonds_donors>
1

>  <logP>
3.32

>  <topological_PSA>
75.61

>  <molecular_polarizability>
44.60

>  <molecular_polarizability_avg>
44.21

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(C[C@H](C)[C@@](C)(O)C2)C=C2OCOC2=C1OC

>  <logD>
0.00	3.32
1.00	3.32
2.00	3.32
3.00	3.32
4.00	3.32
5.00	3.32
6.00	3.32
7.00	3.32
8.00	3.32
9.00	3.32
10.00	3.32
11.00	3.32
12.00	3.32
13.00	3.31
14.00	3.23

>  <Balaba_index>
1.62

>  <Harary_index>
132.07

>  <hyper_Wiener_index>
6516

>  <Platt_index>
100

>  <Randic_index>
14.36

>  <Szeged_index>
3900

>  <Wiener_index>
1992

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
637.41

>  <Accessible_Surface_Area>
650.76

>  <ASA_positive>
536.68

>  <ASA_negative>
114.08

>  <ASA_hydrophobic>
541.12

>  <ASA_polar>
109.63

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.02
14.00	-0.19

>  <isoelectric_point>
5.86

>  <H_bonds_acceptors_multiplicity>
14

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	14.00
1.00	14.00
2.00	14.00
3.00	14.00
4.00	14.00
5.00	14.00
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.02
14.00	14.19

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	0.98
14.00	0.81

>  <refractivity>
111.08

>  <resonant_structures>
1

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
21

>  <aromatic_bonds>
12

>  <chain_bonds>
11

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
58

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
0;1;1;0;0;0;0;1;1;1;1;2;2;0;0;2;2;1;1;1;1;2;2;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
8

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
107.41

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
70.22

>  <minimal_proj_radius>
5.85

$$$$
PE001015
  Mrv0541 05091616112D          

 37 39  0  0  0  0            999 V2000
   -1.2153  -70.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987  -70.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851  -71.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883  -71.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049  -71.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184  -70.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035  -71.9826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6201  -71.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883  -72.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049  -73.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201  -73.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035  -72.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5851  -73.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986  -73.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153  -74.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4184  -74.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657  -71.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171  -71.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004  -72.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180  -73.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288  -75.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454  -75.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955  -74.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090  -74.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685  -72.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234  -73.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288  -69.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455  -69.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956  -70.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091  -69.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820  -71.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965  -71.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185  -72.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903  -71.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2688  -72.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908  -72.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123  -71.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  8  5  1  0  0  0  0
  7  8  1  0  0  0  0
 12  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  1  1  0  0  0
  7 18  1  6  0  0  0
 12 19  1  6  0  0  0
 12 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 37  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001015

>  <SMILES>
[H][C@]1(C)CC2=C(C(OC\C(=C\C)C=O)=C(OC)C(OC)=C2)C2=C(C[C@]1(C)O)C=C(OC)C(OC)=C2OC

>  <INCHI_IDENTIFIER>
InChI=1S/C28H36O8/c1-9-17(14-29)15-36-27-22-18(11-20(31-4)25(27)34-7)10-16(2)28(3.30)13-19-12-21(32-5)24(33-6)26(35-8)23(19)22/h9.11-12.14.16.30H.10.13.15H2.1-8H3/b17-9+/t16-.28-/m0/s1

>  <INCHI_KEY>
InChIKey=HKGBQWCXKLHIBG-RIAVWIIHSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.49694698654976

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
500.241018128

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C28H36O8

>  <JCHEM_IUPAC>
(2Z)-2-({[(9S.10S)-10-hydroxy-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2.4.6.13.15-hexaen-3-yl]oxy}methyl)but-2-enal

>  <ALOGPS_LOGP>
4.15

>  <JCHEM_LOGP>
3.779851194000001

>  <ALOGPS_LOGS>
-5.16

>  <JCHEM_MASS>
500.5806

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
14.639670380587496

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.9564081755310285

>  <JCHEM_POLAR_SURFACE_AREA>
92.68

>  <JCHEM_REFRACTIVITY>
138.1449

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.42e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-({[(9S.10S)-10-hydroxy-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2.4.6.13.15-hexaen-3-yl]oxy}methyl)but-2-enal

>  <IUPAC_name>
(2Z)-2-({[(9S.10S)-10-hydroxy-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0².?]hexadeca-1(12).2(7).3.5.13.15-hexaen-3-yl]oxy}methyl)but-2-enal

>  <mass>
500.58

>  <empirical_formula>
C28H36O8

>  <atomic_composition_%w>
C (67.18%) - H (7.25%) - O (25.57%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
232.03

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
1

>  <logP>
3.78

>  <topological_PSA>
92.68

>  <molecular_polarizability>
54.37

>  <molecular_polarizability_avg>
53.54

>  <rotatable_bonds>
9

>  <SMILES_format>
[H][C@]1(C)CC2=CC(OC)=C(OC)C(OC\C(=C\C)C=O)=C2C2=C(C[C@]1(C)O)C=C(OC)C(OC)=C2OC

>  <logD>
0.00	3.78
1.00	3.78
2.00	3.78
3.00	3.78
4.00	3.78
5.00	3.78
6.00	3.78
7.00	3.78
8.00	3.78
9.00	3.78
10.00	3.78
11.00	3.78
12.00	3.78
13.00	3.77
14.00	3.69

>  <Balaba_index>
2.00

>  <Harary_index>
167.18

>  <hyper_Wiener_index>
12861

>  <Platt_index>
116

>  <Randic_index>
17.53

>  <Szeged_index>
5974

>  <Wiener_index>
3394

>  <Wiener_polarity>
72

>  <vdwaals_surface_area>
785.19

>  <Accessible_Surface_Area>
776.24

>  <ASA_positive>
642.10

>  <ASA_negative>
134.14

>  <ASA_hydrophobic>
685.27

>  <ASA_polar>
90.97

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.00
13.00	-0.02
14.00	-0.19

>  <isoelectric_point>
5.87

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.00
9.00	16.00
10.00	16.00
11.00	16.00
12.00	16.00
13.00	16.02
14.00	16.19

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	0.98
14.00	0.81

>  <refractivity>
138.14

>  <resonant_structures>
3

>  <number_of_bonds>
74

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
26

>  <aromatic_bonds>
12

>  <chain_bonds>
20

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
72

>  <aliphatic_atoms>
24

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
20

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;2;2;1;1;1;2;2;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
0

>  <largest_ring_size>
8

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
125.90

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
83.46

>  <minimal_proj_radius>
6.65

$$$$
73057
  Mrv0541 05091616122D          

 29 31  0  0  1  0            999 V2000
    4.0071   -1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.0157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9984    1.6999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4741    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001016

>  <SMILES>
COC1=C(OC)C(O)=C2C(C[C@H](C)[C@H](C)CC3=CC(OC)=C(OC)C(OC)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13.24H.8-9H2.1-7H3/t12-.13+/m0/s1

>  <INCHI_KEY>
InChIKey=FYSHYFPJBONYCQ-QWHCGFSZSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
44.08206529842687

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
402.204238692

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H30O6

>  <JCHEM_IUPAC>
(9S.10R)-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaen-3-ol

>  <ALOGPS_LOGP>
4.09

>  <JCHEM_LOGP>
4.554841926666667

>  <ALOGPS_LOGS>
-4.64

>  <JCHEM_MASS>
402.4807

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.61534182232847

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.230290473251531

>  <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

>  <JCHEM_REFRACTIVITY>
112.07049999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
9.21e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(9S.10R)-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaen-3-ol

>  <IUPAC_name>
(9S.10R)-4.5.14.15.16-pentamethoxy-9.10-dimethyltricyclo[10.4.0.0².?]hexadeca-1(16).2.4.6.12.14-hexaen-3-ol

>  <mass>
402.48

>  <empirical_formula>
C23H30O6

>  <atomic_composition_%w>
C (68.64%) - H (7.51%) - O (23.85%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
176.32

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
1

>  <logP>
4.55

>  <topological_PSA>
66.38

>  <molecular_polarizability>
44.63

>  <molecular_polarizability_avg>
44.07

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC2=C(C(O)=C1OC)C1=C(C[C@@H](C)[C@@H](C)C2)C=C(OC)C(OC)=C1OC

>  <logD>
0.00	4.55
1.00	4.55
2.00	4.55
3.00	4.55
4.00	4.55
5.00	4.55
6.00	4.55
7.00	4.55
8.00	4.54
9.00	4.46
10.00	4.03
11.00	3.22
12.00	2.61
13.00	2.44
14.00	2.42

>  <Balaba_index>
1.84

>  <Harary_index>
122.97

>  <hyper_Wiener_index>
6250

>  <Platt_index>
90

>  <Randic_index>
13.91

>  <Szeged_index>
3642

>  <Wiener_index>
1878

>  <Wiener_polarity>
60

>  <vdwaals_surface_area>
644.02

>  <Accessible_Surface_Area>
689.77

>  <ASA_positive>
588.62

>  <ASA_negative>
101.14

>  <ASA_hydrophobic>
616.74

>  <ASA_polar>
73.03

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.02
9.00	-0.20
10.00	-0.71
11.00	-0.96
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.86

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.02
9.00	12.20
10.00	12.71
11.00	12.96
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.98
9.00	0.80
10.00	0.29
11.00	0.04
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
112.07

>  <resonant_structures>
1

>  <number_of_bonds>
61

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
13

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
59

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
13

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;2;2;0;0;2;2;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
0

>  <largest_ring_size>
8

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
107.61

>  <maximal_proj_radius>
7.70

>  <minimal_proj_area>
67.90

>  <minimal_proj_radius>
6.11

$$$$
151529
  Mrv0541 05091616132D          

 39 43  0  0  1  0            999 V2000
    5.5525    1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362   -3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967   -2.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8584   -3.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0075   -2.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -0.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -2.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    2.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.7782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9989    0.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4745    0.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3146   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5823    1.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830   -2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6892   -3.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169   -3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    3.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546    3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
 12  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
  6 32  1  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  8 27  1  0  0  0  0
  8 34  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001017

>  <SMILES>
COC1=C(OC)C(OC)=C2C(=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@@](C)(O)[C@@H](C)CC1=CC3=C(OCO3)C(OC)=C21

>  <INCHI_IDENTIFIER>
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16.2)32)39-29(31)17-10-8-7-9-11-17/h7-11.13-14.16.28.32H.12.15H2.1-6H3/t16-.28-.30-/m0/s1

>  <INCHI_KEY>
InChIKey=UFCGDBKFOKKVAC-DSASHONVSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
55.39477802665196

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
536.204632622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C30H32O9

>  <JCHEM_IUPAC>
(8S.9S.10S)-9-hydroxy-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-8-yl benzoate

>  <ALOGPS_LOGP>
4.34

>  <JCHEM_LOGP>
4.900408458333334

>  <ALOGPS_LOGS>
-5.52

>  <JCHEM_MASS>
536.5697

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
13.672217870328463

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.37957190351833

>  <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

>  <JCHEM_REFRACTIVITY>
142.10489999999993

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
1.62e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(8S.9S.10S)-9-hydroxy-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-8-yl benzoate

>  <IUPAC_name>
(8S.9S.10S)-9-hydroxy-3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0².?.0¹?.¹?]nonadeca-1(19).2.4.6.12.14(18)-hexaen-8-yl benzoate

>  <mass>
536.57

>  <empirical_formula>
C30H32O9

>  <atomic_composition_%w>
C (67.15%) - H (6.01%) - O (26.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
257.93

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
1

>  <logP>
4.90

>  <topological_PSA>
101.91

>  <molecular_polarizability>
56.86

>  <molecular_polarizability_avg>
55.38

>  <rotatable_bonds>
7

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(C[C@H](C)[C@](C)(O)[C@H]2OC(=O)C2=CC=CC=C2)C=C2OCOC2=C1OC

>  <logD>
0.00	4.90
1.00	4.90
2.00	4.90
3.00	4.90
4.00	4.90
5.00	4.90
6.00	4.90
7.00	4.90
8.00	4.90
9.00	4.90
10.00	4.90
11.00	4.90
12.00	4.89
13.00	4.82
14.00	4.41

>  <Balaba_index>
1.55

>  <Harary_index>
192.76

>  <hyper_Wiener_index>
16040

>  <Platt_index>
128

>  <Randic_index>
18.76

>  <Szeged_index>
7480

>  <Wiener_index>
4105

>  <Wiener_polarity>
80

>  <vdwaals_surface_area>
782.96

>  <Accessible_Surface_Area>
761.19

>  <ASA_positive>
590.62

>  <ASA_negative>
170.56

>  <ASA_hydrophobic>
649.38

>  <ASA_polar>
111.81

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	-0.00
7.00	-0.00
8.00	-0.00
9.00	-0.00
10.00	-0.00
11.00	-0.00
12.00	-0.02
13.00	-0.18
14.00	-0.68

>  <isoelectric_point>
5.17

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.00
3.00	16.00
4.00	16.00
5.00	16.00
6.00	16.00
7.00	16.00
8.00	16.00
9.00	16.00
10.00	16.00
11.00	16.00
12.00	16.02
13.00	16.18
14.00	16.68

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	0.98
13.00	0.82
14.00	0.32

>  <refractivity>
142.10

>  <resonant_structures>
3

>  <number_of_bonds>
75

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
25

>  <aromatic_bonds>
18

>  <chain_bonds>
15

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
71

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
25

>  <number_of_rings>
5

>  <atoms_in_rings>
0;0;1;0;1;0;0;0;0;1;1;1;1;2;2;0;0;2;2;1;1;1;1;2;2;1;1;0;1;1;0;0;0;0;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
8

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
110.23

>  <maximal_proj_radius>
7.08

>  <minimal_proj_area>
92.80

>  <minimal_proj_radius>
6.78

$$$$
16728078
  Mrv0541 05091616142D          

 28 31  0  0  1  0            999 V2000
    7.1361   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.5640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2366    1.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3145    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  8 10  1  0  0  0  0
  8 16  1  1  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001018

>  <SMILES>
COC1=C(OC)C(OC)=C2C(C[C@@H](C)[C@@H](C)CC3=CC4=C(OCO4)C(O)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9.11-12.23H.6-7.10H2.1-5H3/t11-.12+/m0/s1

>  <INCHI_KEY>
InChIKey=PDDXWOMYBJCSQB-NWDGAFQWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
41.494014391248726

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
386.172938564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H26O6

>  <JCHEM_IUPAC>
(9R.10S)-3.4.5-trimethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-19-ol

>  <ALOGPS_LOGP>
3.89

>  <JCHEM_LOGP>
4.493417925666666

>  <ALOGPS_LOGS>
-4.42

>  <JCHEM_MASS>
386.4382

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.449413074528403

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.284052061232413

>  <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

>  <JCHEM_REFRACTIVITY>
104.91099999999997

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.48e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(9R.10S)-3.4.5-trimethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaen-19-ol

>  <IUPAC_name>
(9R.10S)-3.4.5-trimethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0².?.0¹?.¹?]nonadeca-1(19).2.4.6.12.14(18)-hexaen-19-ol

>  <mass>
386.44

>  <empirical_formula>
C22H26O6

>  <atomic_composition_%w>
C (68.38%) - H (6.78%) - O (24.84%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
155.02

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
1

>  <logP>
4.49

>  <topological_PSA>
66.38

>  <molecular_polarizability>
42.06

>  <molecular_polarizability_avg>
41.50

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(C[C@H](C)[C@H](C)C2)C=C2OCOC2=C1O

>  <logD>
0.00	4.49
1.00	4.49
2.00	4.49
3.00	4.49
4.00	4.49
5.00	4.49
6.00	4.49
7.00	4.49
8.00	4.48
9.00	4.36
10.00	3.85
11.00	3.03
12.00	2.50
13.00	2.38
14.00	2.37

>  <Balaba_index>
1.67

>  <Harary_index>
118.43

>  <hyper_Wiener_index>
5437

>  <Platt_index>
92

>  <Randic_index>
13.49

>  <Szeged_index>
3346

>  <Wiener_index>
1687

>  <Wiener_polarity>
57

>  <vdwaals_surface_area>
586.06

>  <Accessible_Surface_Area>
607.21

>  <ASA_positive>
492.10

>  <ASA_negative>
115.11

>  <ASA_hydrophobic>
499.22

>  <ASA_polar>
107.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-0.78
11.00	-0.97
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
2.63

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.03
9.00	12.26
10.00	12.78
11.00	12.97
12.00	13.00
13.00	13.00
14.00	13.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.97
9.00	0.74
10.00	0.22
11.00	0.03
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
104.91

>  <resonant_structures>
1

>  <number_of_bonds>
57

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
9

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
54

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;1;1;1;1;2;2;2;2;0;0;1;1;1;1;2;2;1;1;1;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
8

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
103.51

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
62.37

>  <minimal_proj_radius>
5.68

$$$$
43595
  Mrv0541 05091616152D          

 30 32  0  0  1  0            999 V2000
    4.4963   -1.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2389   -1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -2.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -0.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6881   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5825   -1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -1.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3303   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 28  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 30  1  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001019

>  <SMILES>
COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC(OC)=C(OC)C(OC)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H.9-10H2.1-8H3

>  <INCHI_KEY>
InChIKey=JEJFTTRHGBKKEI-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
45.88630541056426

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
416.219888756

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C24H32O6

>  <JCHEM_IUPAC>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaene

>  <ALOGPS_LOGP>
4.81

>  <JCHEM_LOGP>
4.700735982666666

>  <ALOGPS_LOGS>
-5.26

>  <JCHEM_MASS>
416.5073

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.151535083537236

>  <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

>  <JCHEM_REFRACTIVITY>
116.55279999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.30e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0^{2.7}]hexadeca-1(12).2(7).3.5.13.15-hexaene

>  <IUPAC_name>
3.4.5.14.15.16-hexamethoxy-9.10-dimethyltricyclo[10.4.0.0².?]hexadeca-1(16).2.4.6.12.14-hexaene

>  <mass>
416.51

>  <empirical_formula>
C24H32O6

>  <atomic_composition_%w>
C (69.21%) - H (7.74%) - O (23.05%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
191.76

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
4.70

>  <topological_PSA>
55.38

>  <molecular_polarizability>
46.55

>  <molecular_polarizability_avg>
45.88

>  <rotatable_bonds>
6

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(CC(C)C(C)C2)C=C(OC)C(OC)=C1OC

>  <logD>
0.00	4.70
1.00	4.70
2.00	4.70
3.00	4.70
4.00	4.70
5.00	4.70
6.00	4.70
7.00	4.70
8.00	4.70
9.00	4.70
10.00	4.70
11.00	4.70
12.00	4.70
13.00	4.70
14.00	4.70

>  <Balaba_index>
2.07

>  <Harary_index>
129.54

>  <hyper_Wiener_index>
6815

>  <Platt_index>
92

>  <Randic_index>
14.45

>  <Szeged_index>
3906

>  <Wiener_index>
2037

>  <Wiener_polarity>
62

>  <vdwaals_surface_area>
681.60

>  <Accessible_Surface_Area>
717.96

>  <ASA_positive>
622.23

>  <ASA_negative>
95.72

>  <ASA_hydrophobic>
657.43

>  <ASA_polar>
60.53

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
116.55

>  <resonant_structures>
1

>  <number_of_bonds>
64

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
14

>  <number_of_ring_bonds>
18

>  <number_of_atoms>
62

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
14

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;2;2;0;0;2;2;1;1;1;1;1;1;1;1;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
0

>  <largest_ring_size>
8

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
114.03

>  <maximal_proj_radius>
7.93

>  <minimal_proj_area>
70.26

>  <minimal_proj_radius>
6.25

$$$$
108130
  Mrv0541 05091616162D          

 29 32  0  0  1  0            999 V2000
    7.1361   -1.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -2.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -1.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094   -1.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1587    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6885   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802    0.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6659   -2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001020

>  <SMILES>
COC1=C(OC)C(OC)=C2C(CC(C)C(C)CC3=CC4=C(OCO4)C(OC)=C23)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10.12-13H.7-8.11H2.1-6H3

>  <INCHI_KEY>
InChIKey=RTZKSTLPRTWFEV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
43.36612274569297

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
400.188588628

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C23H28O6

>  <JCHEM_IUPAC>
3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaene

>  <ALOGPS_LOGP>
4.37

>  <JCHEM_LOGP>
4.639311981666667

>  <ALOGPS_LOGS>
-4.78

>  <JCHEM_MASS>
400.4648

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.196413763613773

>  <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

>  <JCHEM_REFRACTIVITY>
109.39329999999995

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
6.62e-03 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0^{2.7}.0^{14.18}]nonadeca-1(12).2(7).3.5.13.18-hexaene

>  <IUPAC_name>
3.4.5.19-tetramethoxy-9.10-dimethyl-15.17-dioxatetracyclo[10.7.0.0².?.0¹?.¹?]nonadeca-1(19).2.4.6.12.14(18)-hexaene

>  <mass>
400.46

>  <empirical_formula>
C23H28O6

>  <atomic_composition_%w>
C (68.98%) - H (7.05%) - O (23.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
166.90

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
4.64

>  <topological_PSA>
55.38

>  <molecular_polarizability>
43.98

>  <molecular_polarizability_avg>
43.38

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC2=C(C(OC)=C1OC)C1=C(CC(C)C(C)C2)C=C2OCOC2=C1OC

>  <logD>
0.00	4.64
1.00	4.64
2.00	4.64
3.00	4.64
4.00	4.64
5.00	4.64
6.00	4.64
7.00	4.64
8.00	4.64
9.00	4.64
10.00	4.64
11.00	4.64
12.00	4.64
13.00	4.64
14.00	4.64

>  <Balaba_index>
1.64

>  <Harary_index>
124.83

>  <hyper_Wiener_index>
5981

>  <Platt_index>
94

>  <Randic_index>
14.03

>  <Szeged_index>
3603

>  <Wiener_index>
1840

>  <Wiener_polarity>
59

>  <vdwaals_surface_area>
623.41

>  <Accessible_Surface_Area>
651.02

>  <ASA_positive>
541.44

>  <ASA_negative>
109.57

>  <ASA_hydrophobic>
559.42

>  <ASA_polar>
91.60

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
109.39

>  <resonant_structures>
1

>  <number_of_bonds>
60

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
10

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
57

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
19

>  <number_of_rings>
4

>  <atoms_in_rings>
1;1;0;0;0;0;1;1;1;1;2;2;2;2;0;0;1;1;1;1;2;2;1;1;1;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
4

>  <hetero_rings>
1

>  <largest_ring_size>
8

>  <largest_ring_system_size>
4

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
4

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
106.18

>  <maximal_proj_radius>
7.49

>  <minimal_proj_area>
67.33

>  <minimal_proj_radius>
5.68

$$$$
443027
  Mrv0541 05091616172D          

 28 32  0  0  1  0            999 V2000
    1.7855    0.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -1.9092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -1.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808   -2.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -1.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    1.8155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7164    1.5106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0214    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2799    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9803    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  1  0  0  0  0
  5 28  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  1  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001021

>  <SMILES>
COC1=C2C(C[C@H](C)[C@H](C)CC3=CC4=C(OCO4)C(OC)=C23)=CC2=C1OCO2

>  <INCHI_IDENTIFIER>
InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8.11-12H.5-6.9-10H2.1-4H3/t11-.12+

>  <INCHI_KEY>
InChIKey=HTBWBWWADZJXID-TXEJJXNPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
40.86708234115423

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
384.1572885

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C22H24O6

>  <JCHEM_IUPAC>
(12R.13S)-3.22-dimethoxy-12.13-dimethyl-5.7.18.20-tetraoxapentacyclo[13.7.0.0^{2.10}.0^{4.8}.0^{17.21}]docosa-1(15).2(10).3.8.16.21-hexaene

>  <ALOGPS_LOGP>
4.08

>  <JCHEM_LOGP>
4.577887980666667

>  <ALOGPS_LOGS>
-4.37

>  <JCHEM_MASS>
384.4224

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.246467843576712

>  <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

>  <JCHEM_REFRACTIVITY>
102.2338

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.64e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(12R.13S)-3.22-dimethoxy-12.13-dimethyl-5.7.18.20-tetraoxapentacyclo[13.7.0.0^{2.10}.0^{4.8}.0^{17.21}]docosa-1(15).2(10).3.8.16.21-hexaene

>  <IUPAC_name>
(12R.13S)-3.22-dimethoxy-12.13-dimethyl-5.7.18.20-tetraoxapentacyclo[13.7.0.0².¹?.0?.?.0¹?.²¹]docosa-1(22).2.4(8).9.15.17(21)-hexaene

>  <mass>
384.42

>  <empirical_formula>
C22H24O6

>  <atomic_composition_%w>
C (68.74%) - H (6.29%) - O (24.97%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
143.92

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
0

>  <logP>
4.58

>  <topological_PSA>
55.38

>  <molecular_polarizability>
41.41

>  <molecular_polarizability_avg>
40.87

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=C2OCOC2=CC2=C1C1=C(C[C@@H](C)[C@@H](C)C2)C=C2OCOC2=C1OC

>  <logD>
0.00	4.58
1.00	4.58
2.00	4.58
3.00	4.58
4.00	4.58
5.00	4.58
6.00	4.58
7.00	4.58
8.00	4.58
9.00	4.58
10.00	4.58
11.00	4.58
12.00	4.58
13.00	4.58
14.00	4.58

>  <Balaba_index>
1.45

>  <Harary_index>
120.20

>  <hyper_Wiener_index>
5213

>  <Platt_index>
96

>  <Randic_index>
13.62

>  <Szeged_index>
3316

>  <Wiener_index>
1654

>  <Wiener_polarity>
56

>  <vdwaals_surface_area>
565.45

>  <Accessible_Surface_Area>
585.44

>  <ASA_positive>
462.09

>  <ASA_negative>
123.36

>  <ASA_hydrophobic>
463.57

>  <ASA_polar>
121.87

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.00
2.00	12.00
3.00	12.00
4.00	12.00
5.00	12.00
6.00	12.00
7.00	12.00
8.00	12.00
9.00	12.00
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
102.23

>  <resonant_structures>
1

>  <number_of_bonds>
56

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
20

>  <aromatic_bonds>
12

>  <chain_bonds>
6

>  <number_of_ring_bonds>
26

>  <number_of_atoms>
52

>  <aliphatic_atoms>
16

>  <aliphatic_rings>
3

>  <aliphatic_rings_5_atoms>
2

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
5

>  <C_rings>
3

>  <atom_in_ring>
22

>  <number_of_rings>
5

>  <atoms_in_rings>
1;1;1;1;0;0;1;1;1;1;2;2;2;2;0;0;1;1;1;1;2;2;2;2;1;1;0;0

>  <rings_5_atoms>
2

>  <rings_6_atoms>
2

>  <ring_systems>
1

>  <ring_systems_5_atoms>
1

>  <ring_systems_6_atoms>
0

>  <fused_rings>
5

>  <hetero_rings>
2

>  <largest_ring_size>
8

>  <largest_ring_system_size>
5

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
5

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
95.43

>  <maximal_proj_radius>
6.65

>  <minimal_proj_area>
63.25

>  <minimal_proj_radius>
5.56

$$$$
PE001022
  Mrv0541 05091616182D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049   -0.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001022

>  <SMILES>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=C(O)C(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c19-10-14(7-12-3-1-5-16(21)8-12)15(11-20)9-13-4-2-6-17(22)18(13)23/h1-6.8.14-15.19-23H.7.9-11H2

>  <INCHI_KEY>
InChIKey=JJVHJPXSEFIVJU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.50574320893275

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
318.146723814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O5

>  <JCHEM_IUPAC>
3-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <ALOGPS_LOGP>
1.35

>  <JCHEM_LOGP>
2.344638292333333

>  <ALOGPS_LOGS>
-3.73

>  <JCHEM_MASS>
318.3643

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.198980980354472

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.426859207771523

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6032100046654874

>  <JCHEM_POLAR_SURFACE_AREA>
101.15

>  <JCHEM_REFRACTIVITY>
88.3415

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.98e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <IUPAC_name>
3-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <mass>
318.36

>  <empirical_formula>
C18H22O5

>  <atomic_composition_%w>
C (67.91%) - H (6.97%) - O (25.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
72.76

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
5

>  <logP>
2.34

>  <topological_PSA>
101.15

>  <molecular_polarizability>
33.88

>  <molecular_polarizability_avg>
33.51

>  <rotatable_bonds>
7

>  <SMILES_format>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=C(O)C(O)=CC=C1

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.34
3.00	2.34
4.00	2.34
5.00	2.34
6.00	2.34
7.00	2.34
8.00	2.33
9.00	2.20
10.00	1.50
11.00	-0.01
12.00	-1.46
13.00	-2.32
14.00	-3.17

>  <Balaba_index>
1.90

>  <Harary_index>
78.88

>  <hyper_Wiener_index>
4545

>  <Platt_index>
64

>  <Randic_index>
11.05

>  <Szeged_index>
1680

>  <Wiener_index>
1242

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
473.37

>  <Accessible_Surface_Area>
456.05

>  <ASA_positive>
319.99

>  <ASA_negative>
136.06

>  <ASA_hydrophobic>
314.91

>  <ASA_polar>
141.14

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.35
10.00	-1.24
11.00	-1.88
12.00	-2.14
13.00	-2.65
14.00	-3.03

>  <isoelectric_point>
3.56

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.04
9.00	10.30
10.00	11.19
11.00	11.87
12.00	12.08
13.00	12.53
14.00	12.98

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.96
9.00	4.70
10.00	3.81
11.00	3.13
12.00	2.92
13.00	2.47
14.00	2.02

>  <refractivity>
88.34

>  <resonant_structures>
1

>  <number_of_bonds>
46

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
95.45

>  <maximal_proj_radius>
7.03

>  <minimal_proj_area>
47.05

>  <minimal_proj_radius>
5.08

$$$$
PE001023
  Mrv0541 05091616192D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001023

>  <SMILES>
OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)8-12)15(11-20)7-13-4-5-17(22)18(23)9-13/h1-5.8-9.14-15.19-23H.6-7.10-11H2

>  <INCHI_KEY>
InChIKey=SSJFHTSLUHPBHD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.60170828225744

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
318.146723814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O5

>  <JCHEM_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <ALOGPS_LOGP>
1.44

>  <JCHEM_LOGP>
2.344638292333333

>  <ALOGPS_LOGS>
-3.86

>  <JCHEM_MASS>
318.3643

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.192390091503455

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.401978553959193

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091814738116

>  <JCHEM_POLAR_SURFACE_AREA>
101.15

>  <JCHEM_REFRACTIVITY>
88.3415

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
4.36e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <IUPAC_name>
4-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.2-diol

>  <mass>
318.36

>  <empirical_formula>
C18H22O5

>  <atomic_composition_%w>
C (67.91%) - H (6.97%) - O (25.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
85.65

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
5

>  <logP>
2.34

>  <topological_PSA>
101.15

>  <molecular_polarizability>
33.88

>  <molecular_polarizability_avg>
33.60

>  <rotatable_bonds>
7

>  <SMILES_format>
OCC(CC1=CC(O)=C(O)C=C1)C(CO)CC1=CC=CC(O)=C1

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.34
3.00	2.34
4.00	2.34
5.00	2.34
6.00	2.34
7.00	2.34
8.00	2.33
9.00	2.19
10.00	1.48
11.00	-0.03
12.00	-1.47
13.00	-2.32
14.00	-3.18

>  <Balaba_index>
1.86

>  <Harary_index>
78.24

>  <hyper_Wiener_index>
4796

>  <Platt_index>
64

>  <Randic_index>
11.03

>  <Szeged_index>
1740

>  <Wiener_index>
1272

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
475.96

>  <Accessible_Surface_Area>
468.97

>  <ASA_positive>
326.97

>  <ASA_negative>
142.00

>  <ASA_hydrophobic>
299.44

>  <ASA_polar>
169.52

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.05
9.00	-0.36
10.00	-1.25
11.00	-1.88
12.00	-2.14
13.00	-2.65
14.00	-3.03

>  <isoelectric_point>
3.55

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.04
9.00	10.31
10.00	11.21
11.00	11.87
12.00	12.09
13.00	12.53
14.00	12.99

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.96
9.00	4.69
10.00	3.79
11.00	3.13
12.00	2.91
13.00	2.47
14.00	2.01

>  <refractivity>
88.34

>  <resonant_structures>
1

>  <number_of_bonds>
46

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
84.66

>  <maximal_proj_radius>
7.46

>  <minimal_proj_area>
50.47

>  <minimal_proj_radius>
4.89

$$$$
PE001024
  Mrv0541 05091616202D          

 23 24  0  0  0  0            999 V2000
    2.4964    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5049    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    1.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001024

>  <SMILES>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H22O5/c19-10-14(6-12-2-1-3-16(21)7-12)15(11-20)8-13-9-17(22)4-5-18(13)23/h1-5.7.9.14-15.19-23H.6.8.10-11H2

>  <INCHI_KEY>
InChIKey=IIIPQSPGJDLZTP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
33.428969638447406

>  <JCHEM_DONOR_COUNT>
5

>  <JCHEM_EXACT_MASS>
318.146723814

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H22O5

>  <JCHEM_IUPAC>
2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.4-diol

>  <ALOGPS_LOGP>
1.30

>  <JCHEM_LOGP>
2.344638292333333

>  <ALOGPS_LOGS>
-3.77

>  <JCHEM_MASS>
318.3643

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.279403485064828

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.653043946519064

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.6032100043879103

>  <JCHEM_POLAR_SURFACE_AREA>
101.15

>  <JCHEM_REFRACTIVITY>
88.34149999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
7

>  <ALOGPS_SOLUBILITY>
5.42e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.4-diol

>  <IUPAC_name>
2-[4-hydroxy-2-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]butyl]benzene-1.4-diol

>  <mass>
318.36

>  <empirical_formula>
C18H22O5

>  <atomic_composition_%w>
C (67.91%) - H (6.97%) - O (25.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
70.36

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
5

>  <logP>
2.34

>  <topological_PSA>
101.15

>  <molecular_polarizability>
33.88

>  <molecular_polarizability_avg>
33.43

>  <rotatable_bonds>
7

>  <SMILES_format>
OCC(CC1=CC=CC(O)=C1)C(CO)CC1=CC(O)=CC=C1O

>  <logD>
0.00	2.34
1.00	2.34
2.00	2.34
3.00	2.34
4.00	2.34
5.00	2.34
6.00	2.34
7.00	2.34
8.00	2.34
9.00	2.25
10.00	1.71
11.00	0.19
12.00	-1.78
13.00	-3.31
14.00	-4.18

>  <Balaba_index>
1.90

>  <Harary_index>
78.75

>  <hyper_Wiener_index>
4554

>  <Platt_index>
64

>  <Randic_index>
11.03

>  <Szeged_index>
1684

>  <Wiener_index>
1244

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
475.64

>  <Accessible_Surface_Area>
452.12

>  <ASA_positive>
308.48

>  <ASA_negative>
143.64

>  <ASA_hydrophobic>
311.91

>  <ASA_polar>
140.21

>  <charge_distribution>
0.00	0.01
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.04
9.00	-0.31
10.00	-1.31
11.00	-2.13
12.00	-2.75
13.00	-2.98
14.00	-3.08

>  <isoelectric_point>
3.60

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
5

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.00
6.00	10.00
7.00	10.00
8.00	10.02
9.00	10.20
10.00	11.05
11.00	11.98
12.00	12.64
13.00	12.96
14.00	13.06

>  <H_bonds_donor_avg_multiplicity>
0.00	5.00
1.00	5.00
2.00	5.00
3.00	5.00
4.00	5.00
5.00	5.00
6.00	5.00
7.00	5.00
8.00	4.98
9.00	4.80
10.00	3.95
11.00	3.02
12.00	2.36
13.00	2.04
14.00	1.94

>  <refractivity>
88.34

>  <resonant_structures>
1

>  <number_of_bonds>
46

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
12

>  <aromatic_bonds>
12

>  <chain_bonds>
12

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
45

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
92.74

>  <maximal_proj_radius>
6.66

>  <minimal_proj_area>
46.48

>  <minimal_proj_radius>
5.05

$$$$
PE001025
  Mrv0541 05091616212D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -1.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001025

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=C(O)C(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-5-1-3-11(8-14)7-13-10-23-18(22)15(13)9-12-4-2-6-16(20)17(12)21/h1-6.8.13.15.19-21H.7.9-10H2/t13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=XZCLFXNAFVVPJG-DZGCQCFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.35139063275245

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-3-[(2.3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.58

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.03

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.662366800224886

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.02822025963218

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.964043636672508

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.68889999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.94e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-3-[(2.3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-3-[(2.3-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.28

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.35

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC=CC(O)=C1O

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.26
9.00	2.98
10.00	1.84
11.00	0.19
12.00	-0.92
13.00	-1.56
14.00	-2.39

>  <Balaba_index>
1.51

>  <Harary_index>
80.66

>  <hyper_Wiener_index>
4456

>  <Platt_index>
82

>  <Randic_index>
11.75

>  <Szeged_index>
1711

>  <Wiener_index>
1224

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
440.46

>  <Accessible_Surface_Area>
466.37

>  <ASA_positive>
296.33

>  <ASA_negative>
170.03

>  <ASA_hydrophobic>
333.76

>  <ASA_polar>
132.61

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.11
9.00	-0.66
10.00	-1.59
11.00	-1.98
12.00	-2.27
13.00	-2.79
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.09
9.00	8.63
10.00	9.63
11.00	9.98
12.00	10.17
13.00	10.68
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.91
9.00	2.37
10.00	1.37
11.00	1.02
12.00	0.83
13.00	0.32
14.00	0.05

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
87.65

>  <maximal_proj_radius>
7.99

>  <minimal_proj_area>
40.95

>  <minimal_proj_radius>
4.11

$$$$
PE001026
  Mrv0541 05091616222D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 16 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001026

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)6-13-10-23-18(22)15(13)8-12-4-5-16(20)17(21)9-12/h1-5.7.9.13.15.19-21H.6.8.10H2/t13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=NFWHNQANQSCHGT-DZGCQCFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.523547537410465

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-3-[(3.4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.69

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.686034250844248

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.066338879847752

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.9640436366683405

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.6889

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.37e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-3-[(3.4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-3-[(3.4-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.14

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.52

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.27
9.00	3.00
10.00	1.89
11.00	0.23
12.00	-0.90
13.00	-1.53
14.00	-2.35

>  <Balaba_index>
1.47

>  <Harary_index>
80.00

>  <hyper_Wiener_index>
4705

>  <Platt_index>
82

>  <Randic_index>
11.73

>  <Szeged_index>
1771

>  <Wiener_index>
1254

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
440.45

>  <Accessible_Surface_Area>
474.86

>  <ASA_positive>
302.54

>  <ASA_negative>
172.31

>  <ASA_hydrophobic>
327.79

>  <ASA_polar>
147.07

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.63
10.00	-1.57
11.00	-1.98
12.00	-2.25
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.08
9.00	8.60
10.00	9.61
11.00	9.97
12.00	10.15
13.00	10.65
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.92
9.00	2.40
10.00	1.39
11.00	1.03
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
89.44

>  <maximal_proj_radius>
8.30

>  <minimal_proj_area>
38.27

>  <minimal_proj_radius>
3.80

$$$$
PE001027
  Mrv0541 05091616232D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001027

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC(O)=CC=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)6-13-10-23-18(22)16(13)9-12-8-15(20)4-5-17(12)21/h1-5.7-8.13.16.19-21H.6.9-10H2/t13-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=ZMNWDZAVQFERIQ-XJKSGUPXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.37257249505974

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-3-[(2.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.58

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.03

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.808097512387201

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.206062295380194

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.894129751299691

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.68889999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.93e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-3-[(2.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-3-[(2.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
51.34

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.37

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=C(O)C=CC(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.28
9.00	3.07
10.00	2.08
11.00	0.30
12.00	-1.46
13.00	-2.64
14.00	-3.28

>  <Balaba_index>
1.51

>  <Harary_index>
80.52

>  <hyper_Wiener_index>
4465

>  <Platt_index>
82

>  <Randic_index>
11.73

>  <Szeged_index>
1715

>  <Wiener_index>
1226

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
440.72

>  <Accessible_Surface_Area>
465.98

>  <ASA_positive>
282.49

>  <ASA_negative>
183.49

>  <ASA_hydrophobic>
331.61

>  <ASA_polar>
134.38

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.52
10.00	-1.53
11.00	-2.32
12.00	-2.86
13.00	-2.98
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.48
10.00	9.54
11.00	10.21
12.00	10.78
13.00	10.97
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.52
10.00	1.46
11.00	0.79
12.00	0.22
13.00	0.03
14.00	0.00

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
88.77

>  <maximal_proj_radius>
7.98

>  <minimal_proj_area>
39.25

>  <minimal_proj_radius>
4.35

$$$$
PE001028
  Mrv0541 05091616242D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.9561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.9561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    1.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 12 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001028

>  <SMILES>
[H][C@]1(CC2=C(O)C(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-5-1-3-11(7-14)8-15-13(10-23-18(15)22)9-12-4-2-6-16(20)17(12)21/h1-7.13.15.19-21H.8-10H2/t13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=NHWWOCIDXQDDJV-DZGCQCFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.349711432164725

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-4-[(2.3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.02

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.662576598853112

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.029480177486912

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.964101899617408

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.6889

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.98e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-4-[(2.3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-4-[(2.3-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
69.82

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.35

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=C(O)C(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC=CC(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.26
9.00	2.98
10.00	1.84
11.00	0.19
12.00	-0.92
13.00	-1.56
14.00	-2.39

>  <Balaba_index>
1.51

>  <Harary_index>
80.63

>  <hyper_Wiener_index>
4463

>  <Platt_index>
82

>  <Randic_index>
11.75

>  <Szeged_index>
1713

>  <Wiener_index>
1225

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
440.51

>  <Accessible_Surface_Area>
466.62

>  <ASA_positive>
300.94

>  <ASA_negative>
165.68

>  <ASA_hydrophobic>
334.43

>  <ASA_polar>
132.19

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.11
9.00	-0.66
10.00	-1.59
11.00	-1.98
12.00	-2.27
13.00	-2.79
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.09
9.00	8.63
10.00	9.63
11.00	9.98
12.00	10.17
13.00	10.67
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.91
9.00	2.37
10.00	1.37
11.00	1.02
12.00	0.83
13.00	0.33
14.00	0.05

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
86.52

>  <maximal_proj_radius>
7.94

>  <minimal_proj_area>
40.22

>  <minimal_proj_radius>
4.32

$$$$
PE001029
  Mrv0541 05091616252D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001029

>  <SMILES>
[H][C@]1(CC2=CC(O)=C(O)C=C2)COC(=O)[C@]1([H])CC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-3-1-2-11(7-14)8-15-13(10-23-18(15)22)6-12-4-5-16(20)17(21)9-12/h1-5.7.9.13.15.19-21H.6.8.10H2/t13-.15+/m0/s1

>  <INCHI_KEY>
InChIKey=MJMVFOFWTGVQBW-DZGCQCFKSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.54947597757463

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-4-[(3.4-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.69

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.12

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.685644455137878

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.066374280592795

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.964101899613238

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.6889

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.37e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-4-[(3.4-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-4-[(3.4-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
68.55

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.55

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=C(O)C=C2)COC(=O)[C@]1([H])CC1=CC=CC(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.27
9.00	3.00
10.00	1.89
11.00	0.23
12.00	-0.90
13.00	-1.53
14.00	-2.35

>  <Balaba_index>
1.47

>  <Harary_index>
79.99

>  <hyper_Wiener_index>
4714

>  <Platt_index>
82

>  <Randic_index>
11.73

>  <Szeged_index>
1773

>  <Wiener_index>
1255

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
440.44

>  <Accessible_Surface_Area>
476.06

>  <ASA_positive>
302.31

>  <ASA_negative>
173.75

>  <ASA_hydrophobic>
328.02

>  <ASA_polar>
148.05

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.10
9.00	-0.63
10.00	-1.57
11.00	-1.98
12.00	-2.25
13.00	-2.78
14.00	-2.97

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.08
9.00	8.60
10.00	9.61
11.00	9.97
12.00	10.15
13.00	10.65
14.00	10.95

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.92
9.00	2.40
10.00	1.39
11.00	1.03
12.00	0.85
13.00	0.35
14.00	0.05

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
88.75

>  <maximal_proj_radius>
8.29

>  <minimal_proj_area>
35.76

>  <minimal_proj_radius>
3.99

$$$$
PE001030
  Mrv0541 05091616262D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 10 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001030

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2O)COC(=O)[C@]1([H])CC1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-3-1-2-11(6-14)7-16-13(10-23-18(16)22)8-12-9-15(20)4-5-17(12)21/h1-6.9.13.16.19-21H.7-8.10H2/t13-.16+/m0/s1

>  <INCHI_KEY>
InChIKey=OUWRXHXCIKQNEC-XJKSGUPXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.4816430901947

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-4-[(2.5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.57

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.02

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.809120825103808

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.206622907665635

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.8940652287189765

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.6889

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.99e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-4-[(2.5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-4-[(2.5-dihydroxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
44.36

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.48

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2O)COC(=O)[C@]1([H])CC1=CC=CC(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.28
9.00	3.07
10.00	2.08
11.00	0.31
12.00	-1.46
13.00	-2.64
14.00	-3.28

>  <Balaba_index>
1.50

>  <Harary_index>
80.50

>  <hyper_Wiener_index>
4472

>  <Platt_index>
82

>  <Randic_index>
11.73

>  <Szeged_index>
1717

>  <Wiener_index>
1227

>  <Wiener_polarity>
33

>  <vdwaals_surface_area>
440.62

>  <Accessible_Surface_Area>
469.67

>  <ASA_positive>
286.24

>  <ASA_negative>
183.43

>  <ASA_hydrophobic>
334.68

>  <ASA_polar>
134.99

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.07
9.00	-0.52
10.00	-1.53
11.00	-2.32
12.00	-2.86
13.00	-2.98
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.06
9.00	8.47
10.00	9.54
11.00	10.21
12.00	10.78
13.00	10.97
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.94
9.00	2.53
10.00	1.46
11.00	0.79
12.00	0.22
13.00	0.03
14.00	0.00

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
85.53

>  <maximal_proj_radius>
8.03

>  <minimal_proj_area>
39.97

>  <minimal_proj_radius>
4.51

$$$$
PE001031
  Mrv0541 05091616272D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3595    1.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001031

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC(O)=CC(O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-3-1-2-11(5-14)4-13-10-23-18(22)17(13)8-12-6-15(20)9-16(21)7-12/h1-3.5-7.9.13.17.19-21H.4.8.10H2/t13-.17+/m0/s1

>  <INCHI_KEY>
InChIKey=VZASJFJTVXPGCE-SUMWQHHRSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
32.52318205632235

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3R.4R)-3-[(3.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.64

>  <JCHEM_LOGP>
3.303559720666666

>  <ALOGPS_LOGS>
-4.11

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.623296337605806

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.006406239102773

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.670914807638064

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.68889999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.47e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3R.4R)-3-[(3.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3R.4R)-3-[(3.5-dihydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
52.61

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
3.30

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.83

>  <molecular_polarizability_avg>
32.52

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])CC1=CC(O)=CC(O)=C1

>  <logD>
0.00	3.30
1.00	3.30
2.00	3.30
3.00	3.30
4.00	3.30
5.00	3.30
6.00	3.30
7.00	3.30
8.00	3.26
9.00	2.96
10.00	1.74
11.00	-0.34
12.00	-2.19
13.00	-3.09
14.00	-3.32

>  <Balaba_index>
1.49

>  <Harary_index>
80.19

>  <hyper_Wiener_index>
4577

>  <Platt_index>
82

>  <Randic_index>
11.72

>  <Szeged_index>
1743

>  <Wiener_index>
1240

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
440.95

>  <Accessible_Surface_Area>
478.35

>  <ASA_positive>
303.38

>  <ASA_negative>
174.96

>  <ASA_hydrophobic>
326.16

>  <ASA_polar>
152.19

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.12
9.00	-0.73
10.00	-1.92
11.00	-2.77
12.00	-2.97
13.00	-3.00
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.09
9.00	8.66
10.00	9.82
11.00	10.65
12.00	10.95
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.91
9.00	2.34
10.00	1.18
11.00	0.35
12.00	0.05
13.00	0.00
14.00	0.00

>  <refractivity>
84.69

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
2

>  <stereogenic_tetrahedral_atoms>
2

>  <maximal_proj_area>
87.91

>  <maximal_proj_radius>
7.83

>  <minimal_proj_area>
38.44

>  <minimal_proj_radius>
4.06

$$$$
PE001032
  Mrv0541 05091616282D          

 25 27  0  0  0  0            999 V2000
   -0.1499    2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2626    0.8099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5175    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    1.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239    1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    0.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.8790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 19  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
  3 24  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001032

>  <SMILES>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])C(O)C1=CC(O)=CC=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c19-14-5-1-3-11(8-14)7-13-10-23-18(22)16(13)17(21)12-4-2-6-15(20)9-12/h1-6.8-9.13.16-17.19-21H.7.10H2/t13-.16-.17?/m0/s1

>  <INCHI_KEY>
InChIKey=NRAPUSPCLWHFAN-CCBDSKLWSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
31.359495863532636

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
314.115423686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C18H18O5

>  <JCHEM_IUPAC>
(3S.4R)-3-[hydroxy(3-hydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <ALOGPS_LOGP>
2.26

>  <JCHEM_LOGP>
2.5322214353333337

>  <ALOGPS_LOGS>
-3.56

>  <JCHEM_MASS>
314.3325

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
9.717862079236125

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.109881909985667

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.278032972308461

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
84.0695

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
8.69e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(3S.4R)-3-[hydroxy(3-hydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <IUPAC_name>
(3S.4R)-3-[hydroxy(3-hydroxyphenyl)methyl]-4-[(3-hydroxyphenyl)methyl]oxolan-2-one

>  <mass>
314.33

>  <empirical_formula>
C18H18O5

>  <atomic_composition_%w>
C (68.78%) - H (5.77%) - O (25.45%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
50.15

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.53

>  <topological_PSA>
86.99

>  <molecular_polarizability>
32.84

>  <molecular_polarizability_avg>
31.36

>  <rotatable_bonds>
4

>  <SMILES_format>
[H][C@]1(CC2=CC(O)=CC=C2)COC(=O)[C@]1([H])C(O)C1=CC=CC(O)=C1

>  <logD>
0.00	2.53
1.00	2.53
2.00	2.53
3.00	2.53
4.00	2.53
5.00	2.53
6.00	2.53
7.00	2.53
8.00	2.50
9.00	2.25
10.00	1.18
11.00	-0.48
12.00	-1.62
13.00	-1.93
14.00	-2.19

>  <Balaba_index>
1.54

>  <Harary_index>
81.24

>  <hyper_Wiener_index>
4297

>  <Platt_index>
82

>  <Randic_index>
11.76

>  <Szeged_index>
1675

>  <Wiener_index>
1202

>  <Wiener_polarity>
34

>  <vdwaals_surface_area>
437.82

>  <Accessible_Surface_Area>
431.15

>  <ASA_positive>
276.84

>  <ASA_negative>
154.31

>  <ASA_hydrophobic>
305.16

>  <ASA_polar>
125.99

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.09
9.00	-0.60
10.00	-1.54
11.00	-1.94
12.00	-2.00
13.00	-2.08
14.00	-2.46

>  <isoelectric_point>
2.88

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.07
9.00	8.56
10.00	9.59
11.00	9.95
12.00	10.00
13.00	10.08
14.00	10.46

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.93
9.00	2.44
10.00	1.41
11.00	1.05
12.00	1.00
13.00	0.92
14.00	0.54

>  <refractivity>
84.07

>  <resonant_structures>
3

>  <number_of_bonds>
43

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
13

>  <aromatic_bonds>
12

>  <chain_bonds>
8

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
41

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
17

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;1;0;0;0;1;1;1;1;1;1;1;1;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
1

>  <rings_6_atoms>
2

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
79.45

>  <maximal_proj_radius>
6.53

>  <minimal_proj_area>
49.44

>  <minimal_proj_radius>
4.86

$$$$
PE001035
  Mrv0541 05091616292D          

 51 55  0  0  0  0            999 V2000
   -1.8690   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980   -0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -2.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -2.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -0.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -2.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -4.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9890   -4.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7035   -4.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7035   -3.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9889   -3.2888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4179   -3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -4.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -5.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -5.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -4.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    2.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0126    2.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7271    2.4861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7270    1.6612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0125    1.2486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4415    1.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415    2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    3.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837    3.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    2.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -5.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -5.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -4.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -2.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4586   -2.6568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    3.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966    3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4686    2.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    0.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 10 15  2  0  0  0  0
  1  2  1  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 23 16  1  1  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
 21 25  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 35 17  1  1  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  1  0  0  0
 32 33  1  0  0  0  0
 32 38  1  6  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 19 42  1  6  0  0  0
 20 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  1  0  0  0
 23 46  1  6  0  0  0
 31 47  1  6  0  0  0
 32 48  1  1  0  0  0
 33 49  1  6  0  0  0
 34 50  1  1  0  0  0
 35 51  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001035

>  <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C25H24O16/c26-13-15(28)19(21(32)33)40-24(17(13)30)37-7-1-3-9-10-4-2-8(6-12(10)39-23(36)11(9)5-7)38-25-18(31)14(27)16(29)20(41-25)22(34)35/h1-6.13-20.24-31H.(H.32.33)(H.34.35)/t13-.14-.15-.16-.17+.18+.19-.20-.24+.25+/m0/s1

>  <INCHI_KEY>
InChIKey=SXMJSEFKPOZNAT-ILJCXFEASA-N

>  <JCHEM_ACCEPTOR_COUNT>
15

>  <JCHEM_AVERAGE_POLARIZABILITY>
53.2551048598775

>  <JCHEM_DONOR_COUNT>
8

>  <JCHEM_EXACT_MASS>
580.10643472

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C25H24O16

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-6-[(3-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <ALOGPS_LOGP>
-0.41

>  <JCHEM_LOGP>
-1.5773903126666666

>  <ALOGPS_LOGS>
-2.41

>  <JCHEM_MASS>
580.4485

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.4322314422302744

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.821107768201382

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496884505

>  <JCHEM_POLAR_SURFACE_AREA>
259.2

>  <JCHEM_REFRACTIVITY>
124.92449999999998

>  <JCHEM_ROTATABLE_BOND_COUNT>
6

>  <ALOGPS_SOLUBILITY>
2.25e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-6-[(3-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-6-oxobenzo[c]chromen-8-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-6-[(3-{[(2S.3R.4S.5S.6S)-6-carboxy-3.4.5-trihydroxyoxan-2-yl]oxy}-6-oxo-6H-benzo[c]chromen-8-yl)oxy]-3.4.5-trihydroxyoxane-2-carboxylic acid

>  <mass>
580.45

>  <empirical_formula>
C25H24O16

>  <atomic_composition_%w>
C (51.73%) - H (4.17%) - O (44.1%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
303.92

>  <H_bonds_acceptors>
15

>  <H_bonds_donors>
8

>  <logP>
-1.58

>  <topological_PSA>
259.20

>  <molecular_polarizability>
51.72

>  <molecular_polarizability_avg>
53.14

>  <rotatable_bonds>
6

>  <SMILES_format>
[H][C@@]1(OC2=CC=C3C(OC(=O)C4=CC(O[C@]5([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)=CC=C34)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	-1.58
1.00	-1.58
2.00	-1.64
3.00	-2.06
4.00	-3.43
5.00	-5.32
6.00	-7.15
7.00	-8.31
8.00	-8.60
9.00	-8.63
10.00	-8.64
11.00	-8.68
12.00	-9.01
13.00	-10.49
14.00	-13.54

>  <Balaba_index>
1.09

>  <Harary_index>
187.13

>  <hyper_Wiener_index>
37626

>  <Platt_index>
196

>  <Randic_index>
22.82

>  <Szeged_index>
11488

>  <Wiener_index>
6372

>  <Wiener_polarity>
79

>  <vdwaals_surface_area>
685.14

>  <Accessible_Surface_Area>
619.11

>  <ASA_positive>
385.10

>  <ASA_negative>
234.00

>  <ASA_hydrophobic>
285.31

>  <ASA_polar>
333.79

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.19
3.00	-0.99
4.00	-1.80
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.02
11.00	-2.19
12.00	-3.13
13.00	-4.80
14.00	-6.19

>  <H_bonds_acceptors_multiplicity>
30

>  <H_bonds_donors_multiplicity>
8

>  <H_bonds_accep_avg_multiplicity>
0.00	30.00
1.00	30.01
2.00	30.14
3.00	30.86
4.00	31.76
5.00	31.97
6.00	32.00
7.00	32.00
8.00	32.00
9.00	32.00
10.00	32.01
11.00	32.10
12.00	32.73
13.00	34.34
14.00	35.65

>  <H_bonds_donor_avg_multiplicity>
0.00	8.00
1.00	7.99
2.00	7.86
3.00	7.14
4.00	6.24
5.00	6.03
6.00	6.00
7.00	6.00
8.00	6.00
9.00	6.00
10.00	5.99
11.00	5.90
12.00	5.27
13.00	3.66
14.00	2.35

>  <refractivity>
124.92

>  <resonant_structures>
200

>  <number_of_bonds>
69

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
29

>  <aromatic_bonds>
16

>  <chain_bonds>
17

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
65

>  <aliphatic_atoms>
27

>  <aliphatic_rings>
2

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
2

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
2

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
5

>  <C_rings>
2

>  <atom_in_ring>
26

>  <number_of_rings>
5

>  <atoms_in_rings>
2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
5

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
3

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
10

>  <stereogenic_tetrahedral_atoms>
10

>  <maximal_proj_area>
125.11

>  <maximal_proj_radius>
10.12

>  <minimal_proj_area>
64.77

>  <minimal_proj_radius>
5.90

$$$$
5488186
  Mrv0541 05091616302D          

 17 19  0  0  0  0            999 V2000
    5.4925   -0.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104   -1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -2.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9070    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001037

>  <SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6.14-15H

>  <INCHI_KEY>
InChIKey=RIUPLDUFZCXCHM-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.26071508651521

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
228.042258744

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H8O4

>  <JCHEM_IUPAC>
3.8-dihydroxy-6H-benzo[c]chromen-6-one

>  <ALOGPS_LOGP>
2.16

>  <JCHEM_LOGP>
2.318196798

>  <ALOGPS_LOGS>
-2.94

>  <JCHEM_MASS>
228.2002

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.9637712310585735

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.213762400702427

>  <JCHEM_PKA_STRONGEST_BASIC>
-7.061837521358001

>  <JCHEM_POLAR_SURFACE_AREA>
66.76

>  <JCHEM_REFRACTIVITY>
60.9009

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
2.63e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.8-dihydroxybenzo[c]chromen-6-one

>  <IUPAC_name>
3.8-dihydroxy-6H-benzo[c]chromen-6-one

>  <mass>
228.20

>  <empirical_formula>
C13H8O4

>  <atomic_composition_%w>
C (68.42%) - H (3.53%) - O (28.04%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
67.56

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
2.32

>  <topological_PSA>
66.76

>  <molecular_polarizability>
24.31

>  <molecular_polarizability_avg>
22.26

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=C2C(OC(=O)C3=CC(O)=CC=C23)=C1

>  <logD>
0.00	2.32
1.00	2.32
2.00	2.32
3.00	2.32
4.00	2.32
5.00	2.32
6.00	2.29
7.00	2.10
8.00	1.20
9.00	-0.39
10.00	-1.61
11.00	-1.99
12.00	-2.04
13.00	-2.05
14.00	-2.05

>  <Balaba_index>
1.48

>  <Harary_index>
55.01

>  <hyper_Wiener_index>
1254

>  <Platt_index>
56

>  <Randic_index>
8.15

>  <Szeged_index>
1028

>  <Wiener_index>
468

>  <Wiener_polarity>
29

>  <vdwaals_surface_area>
282.09

>  <Accessible_Surface_Area>
367.76

>  <ASA_positive>
209.55

>  <ASA_negative>
158.21

>  <ASA_hydrophobic>
228.92

>  <ASA_polar>
138.84

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.07
7.00	-0.48
8.00	-1.38
9.00	-1.90
10.00	-1.99
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.01
6.00	6.06
7.00	6.44
8.00	7.41
9.00	7.91
10.00	7.99
11.00	8.00
12.00	8.00
13.00	8.00
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	1.99
6.00	1.94
7.00	1.56
8.00	0.59
9.00	0.09
10.00	0.01
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
60.90

>  <resonant_structures>
176

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
3

>  <aromatic_bonds>
16

>  <chain_bonds>
3

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
25

>  <aliphatic_atoms>
3

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
3

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;0;0;0;2;2;2;2;1;1;1;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
72.79

>  <maximal_proj_radius>
6.43

>  <minimal_proj_area>
26.98

>  <minimal_proj_radius>
4.37

$$$$
PE001038
  Mrv0541 05091616312D          

 16 18  0  0  0  0            999 V2000
   -5.5135    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9260    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010    0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510    0.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001038

>  <SMILES>
OC1=CC2=C(C=C1)C1=C(C=CC=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7.14H

>  <INCHI_KEY>
InChIKey=WXUQMTRHPNOXBV-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.206898361494087

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
212.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H8O3

>  <JCHEM_IUPAC>
3-hydroxy-6H-benzo[c]chromen-6-one

>  <ALOGPS_LOGP>
2.65

>  <JCHEM_LOGP>
2.6217621196666667

>  <ALOGPS_LOGS>
-3.17

>  <JCHEM_MASS>
212.2008

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.67363835878753

>  <JCHEM_PKA_STRONGEST_BASIC>
-7.050380245017417

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
58.920000000000016

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
1.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-hydroxybenzo[c]chromen-6-one

>  <IUPAC_name>
3-hydroxy-6H-benzo[c]chromen-6-one

>  <mass>
212.20

>  <empirical_formula>
C13H8O3

>  <atomic_composition_%w>
C (73.58%) - H (3.8%) - O (22.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
79.73

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.62

>  <topological_PSA>
46.53

>  <molecular_polarizability>
23.72

>  <molecular_polarizability_avg>
21.21

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=C2C(OC(=O)C3=CC=CC=C23)=C1

>  <logD>
0.00	2.62
1.00	2.62
2.00	2.62
3.00	2.62
4.00	2.62
5.00	2.62
6.00	2.61
7.00	2.54
8.00	2.13
9.00	1.33
10.00	0.67
11.00	0.46
12.00	0.43
13.00	0.43
14.00	0.43

>  <Balaba_index>
1.57

>  <Harary_index>
50.39

>  <hyper_Wiener_index>
991

>  <Platt_index>
52

>  <Randic_index>
7.75

>  <Szeged_index>
875

>  <Wiener_index>
391

>  <Wiener_polarity>
27

>  <vdwaals_surface_area>
270.84

>  <Accessible_Surface_Area>
359.01

>  <ASA_positive>
208.53

>  <ASA_negative>
150.48

>  <ASA_hydrophobic>
263.08

>  <ASA_polar>
95.93

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.02
7.00	-0.17
8.00	-0.68
9.00	-0.95
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	4.00
6.00	4.02
7.00	4.17
8.00	4.68
9.00	4.95
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.98
7.00	0.83
8.00	0.32
9.00	0.05
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
58.92

>  <resonant_structures>
53

>  <number_of_bonds>
26

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
2

>  <aromatic_bonds>
16

>  <chain_bonds>
2

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
24

>  <aliphatic_atoms>
2

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
2

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;2;2;1;1;1;1;1;0;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.53

>  <maximal_proj_radius>
6.12

>  <minimal_proj_area>
30.16

>  <minimal_proj_radius>
4.74

$$$$
PE001039
  Mrv0541 05091616332D          

 33 36  0  0  0  0            999 V2000
   -1.0589   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -3.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -4.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -4.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -5.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444   -4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -5.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -5.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -5.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -4.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -5.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -6.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -2.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -1.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -0.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2025   -0.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9169   -0.8398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9169   -1.6647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2023   -2.0773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6314   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -0.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    0.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589   -0.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    0.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -2.4877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 10 15  2  0  0  0  0
  1  2  1  0  0  0  0
  4 16  1  0  0  0  0
 22 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  1  0  0  0
 19 20  1  0  0  0  0
 19 25  1  6  0  0  0
 20 21  1  0  0  0  0
 20 24  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 18 29  1  6  0  0  0
 19 30  1  1  0  0  0
 20 31  1  6  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001039

>  <SMILES>
[H][C@@]1(OC2=CC3=C(C=C2)C2=C(C=CC=C2)C(=O)O3)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <INCHI_IDENTIFIER>
InChI=1S/C19H16O9/c20-13-14(21)16(17(23)24)28-19(15(13)22)26-8-5-6-10-9-3-1-2-4-11(9)18(25)27-12(10)7-8/h1-7.13-16.19-22H.(H.23.24)/t13-.14-.15+.16-.19+/m0/s1

>  <INCHI_KEY>
InChIKey=MHBWCULXQBVPQT-KSPMYQCISA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
36.576440828402355

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
388.07943211

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C19H16O9

>  <JCHEM_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

>  <ALOGPS_LOGP>
0.52

>  <JCHEM_LOGP>
0.6739685643333334

>  <ALOGPS_LOGS>
-2.40

>  <JCHEM_MASS>
388.3249

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.216819598710547

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.186904881617326

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697279613

>  <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

>  <JCHEM_REFRACTIVITY>
90.9318

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.56e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-({6-oxobenzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

>  <IUPAC_name>
(2S.3S.4S.5R.6S)-3.4.5-trihydroxy-6-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxane-2-carboxylic acid

>  <mass>
388.32

>  <empirical_formula>
C19H16O9

>  <atomic_composition_%w>
C (58.77%) - H (4.15%) - O (37.08%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
195.76

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
4

>  <logP>
0.67

>  <topological_PSA>
142.75

>  <molecular_polarizability>
37.29

>  <molecular_polarizability_avg>
36.58

>  <rotatable_bonds>
3

>  <SMILES_format>
[H][C@@]1(OC2=CC=C3C(OC(=O)C4=CC=CC=C34)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

>  <logD>
0.00	0.67
1.00	0.67
2.00	0.65
3.00	0.46
4.00	-0.20
5.00	-1.14
6.00	-2.06
7.00	-2.67
8.00	-2.83
9.00	-2.85
10.00	-2.86
11.00	-2.88
12.00	-3.07
13.00	-3.87
14.00	-5.47

>  <Balaba_index>
1.34

>  <Harary_index>
110.78

>  <hyper_Wiener_index>
8516

>  <Platt_index>
122

>  <Randic_index>
15.09

>  <Szeged_index>
3799

>  <Wiener_index>
2060

>  <Wiener_polarity>
52

>  <vdwaals_surface_area>
472.34

>  <Accessible_Surface_Area>
483.44

>  <ASA_positive>
286.30

>  <ASA_negative>
197.15

>  <ASA_hydrophobic>
290.44

>  <ASA_polar>
193.00

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.06
3.00	-0.39
4.00	-0.87
5.00	-0.98
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.01
11.00	-1.06
12.00	-1.45
13.00	-2.30
14.00	-3.05

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.01
2.00	16.06
3.00	16.39
4.00	16.87
5.00	16.98
6.00	17.00
7.00	17.00
8.00	17.00
9.00	17.00
10.00	17.01
11.00	17.06
12.00	17.41
13.00	18.23
14.00	18.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.94
3.00	3.61
4.00	3.13
5.00	3.02
6.00	3.00
7.00	3.00
8.00	3.00
9.00	3.00
10.00	2.99
11.00	2.94
12.00	2.59
13.00	1.77
14.00	1.01

>  <refractivity>
90.93

>  <resonant_structures>
159

>  <number_of_bonds>
47

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
16

>  <chain_bonds>
9

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
44

>  <aliphatic_atoms>
14

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
8

>  <cyclomatic_num>
4

>  <C_rings>
2

>  <atom_in_ring>
20

>  <number_of_rings>
4

>  <atoms_in_rings>
2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
4

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
2

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
5

>  <stereogenic_tetrahedral_atoms>
5

>  <maximal_proj_area>
96.17

>  <maximal_proj_radius>
8.01

>  <minimal_proj_area>
49.48

>  <minimal_proj_radius>
4.60

$$$$
PE001040
  Mrv0541 05091616332D          

 18 20  0  0  0  0            999 V2000
   -2.4353    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919   -0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0064    0.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -1.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  6  2  0  0  0  0
  8  1  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8  7  2  0  0  0  0
 13  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 10 15  2  0  0  0  0
  1  2  1  0  0  0  0
 11 16  1  0  0  0  0
  4 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001040

>  <SMILES>
OC1=CC2=C(C=C1)C1=C(C=C(O)C(O)=C1)C(=O)O2

>  <INCHI_IDENTIFIER>
InChI=1S/C13H8O5/c14-6-1-2-7-8-4-10(15)11(16)5-9(8)13(17)18-12(7)3-6/h1-5.14-16H

>  <INCHI_KEY>
InChIKey=HHXMEXZVPJFAIJ-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
23.209664131262947

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
244.037173366

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H8O5

>  <JCHEM_IUPAC>
3.8.9-trihydroxy-6H-benzo[c]chromen-6-one

>  <ALOGPS_LOGP>
2.26

>  <JCHEM_LOGP>
2.0146314763333333

>  <ALOGPS_LOGS>
-2.80

>  <JCHEM_MASS>
244.1996

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.969847242193279

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.271662662636823

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.417792450207522

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
62.881800000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
3.89e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3.8.9-trihydroxybenzo[c]chromen-6-one

>  <IUPAC_name>
3.8.9-trihydroxy-6H-benzo[c]chromen-6-one

>  <mass>
244.20

>  <empirical_formula>
C13H8O5

>  <atomic_composition_%w>
C (63.94%) - H (3.3%) - O (32.76%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
75.53

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
2.01

>  <topological_PSA>
86.99

>  <molecular_polarizability>
24.93

>  <molecular_polarizability_avg>
23.21

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC=C2C(OC(=O)C3=CC(O)=C(O)C=C23)=C1

>  <logD>
0.00	2.01
1.00	2.01
2.00	2.01
3.00	2.01
4.00	2.01
5.00	2.01
6.00	1.99
7.00	1.81
8.00	0.95
9.00	-0.64
10.00	-1.89
11.00	-2.43
12.00	-3.08
13.00	-3.88
14.00	-4.32

>  <Balaba_index>
1.78

>  <Harary_index>
60.04

>  <hyper_Wiener_index>
1492

>  <Platt_index>
60

>  <Randic_index>
8.56

>  <Szeged_index>
1174

>  <Wiener_index>
544

>  <Wiener_polarity>
32

>  <vdwaals_surface_area>
292.71

>  <Accessible_Surface_Area>
373.57

>  <ASA_positive>
235.87

>  <ASA_negative>
137.70

>  <ASA_hydrophobic>
199.13

>  <ASA_polar>
174.45

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.06
7.00	-0.45
8.00	-1.36
9.00	-1.90
10.00	-2.05
11.00	-2.40
12.00	-2.87
13.00	-2.99
14.00	-3.00

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.01
6.00	8.05
7.00	8.41
8.00	9.39
9.00	9.92
10.00	10.04
11.00	10.34
12.00	10.84
13.00	10.98
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	2.99
6.00	2.95
7.00	2.59
8.00	1.61
9.00	1.08
10.00	0.96
11.00	0.66
12.00	0.16
13.00	0.02
14.00	0.00

>  <refractivity>
62.88

>  <resonant_structures>
200

>  <number_of_bonds>
28

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
16

>  <chain_bonds>
4

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
26

>  <aliphatic_atoms>
4

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
4

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
2;1;1;1;1;2;2;2;1;1;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
73.47

>  <maximal_proj_radius>
6.44

>  <minimal_proj_area>
28.79

>  <minimal_proj_radius>
4.38

$$$$
6441498
  Mrv0541 05091616352D          

 39 42  0  0  1  0            999 V2000
    6.0032   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.4299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4846   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
 30  6  1  6  0  0  0
  6 32  1  0  0  0  0
  7 28  1  0  0  0  0
  8 32  2  0  0  0  0
  9 35  1  0  0  0  0
 10 35  2  0  0  0  0
 11 37  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  6  0  0  0
 14 17  1  1  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001041

>  <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9.11.20.23-24.28-32H.10H2.(H.34.35)(H.36.37)/b8-4+/t20-.23+.24-/m1/s1

>  <INCHI_KEY>
InChIKey=UJZQBMQZMKFSRV-RGKBJLTCSA-N

>  <JCHEM_ACCEPTOR_COUNT>
11

>  <JCHEM_AVERAGE_POLARIZABILITY>
52.02282582882846

>  <JCHEM_DONOR_COUNT>
7

>  <JCHEM_EXACT_MASS>
538.111126168

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C27H22O12

>  <JCHEM_IUPAC>
(2S.3S)-4-[(1E)-3-[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <ALOGPS_LOGP>
3.58

>  <JCHEM_LOGP>
3.745670360666667

>  <ALOGPS_LOGS>
-4.41

>  <JCHEM_MASS>
538.4564

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.5260959383237664

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.8912268468586144

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.107138389221203

>  <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

>  <JCHEM_REFRACTIVITY>
133.0725

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
2.10e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2S.3S)-4-[(1E)-3-[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <IUPAC_name>
(2S.3S)-4-[(1E)-3-[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-3-carboxylic acid

>  <mass>
538.46

>  <empirical_formula>
C27H22O12

>  <atomic_composition_%w>
C (60.23%) - H (4.12%) - O (35.66%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
122.13

>  <H_bonds_acceptors>
11

>  <H_bonds_donors>
7

>  <logP>
3.75

>  <topological_PSA>
211.28

>  <molecular_polarizability>
50.89

>  <molecular_polarizability_avg>
52.02

>  <rotatable_bonds>
9

>  <SMILES_format>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC=C(O)C2=C1[C@@H]([C@H](O2)C1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	3.75
1.00	3.74
2.00	3.69
3.00	3.32
4.00	2.03
5.00	0.16
6.00	-1.69
7.00	-2.93
8.00	-3.32
9.00	-3.76
10.00	-5.36
11.00	-7.77
12.00	-9.48
13.00	-10.66
14.00	-12.29

>  <Balaba_index>
1.30

>  <Harary_index>
172.02

>  <hyper_Wiener_index>
29037

>  <Platt_index>
122

>  <Randic_index>
18.46

>  <Szeged_index>
7266

>  <Wiener_index>
5397

>  <Wiener_polarity>
66

>  <vdwaals_surface_area>
659.35

>  <Accessible_Surface_Area>
704.93

>  <ASA_positive>
427.01

>  <ASA_negative>
277.92

>  <ASA_hydrophobic>
355.99

>  <ASA_polar>
348.94

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.16
3.00	-0.88
4.00	-1.75
5.00	-1.97
6.00	-2.00
7.00	-2.02
8.00	-2.19
9.00	-3.09
10.00	-4.38
11.00	-4.99
12.00	-5.57
13.00	-6.52
14.00	-6.93

>  <H_bonds_acceptors_multiplicity>
22

>  <H_bonds_donors_multiplicity>
7

>  <H_bonds_accep_avg_multiplicity>
0.00	22.00
1.00	22.01
2.00	22.12
3.00	22.77
4.00	23.72
5.00	23.97
6.00	24.00
7.00	24.01
8.00	24.12
9.00	24.87
10.00	26.34
11.00	26.95
12.00	27.32
13.00	28.33
14.00	28.90

>  <H_bonds_donor_avg_multiplicity>
0.00	7.00
1.00	6.99
2.00	6.88
3.00	6.23
4.00	5.28
5.00	5.03
6.00	5.00
7.00	4.99
8.00	4.88
9.00	4.13
10.00	2.66
11.00	2.05
12.00	1.68
13.00	0.67
14.00	0.10

>  <refractivity>
133.07

>  <resonant_structures>
99

>  <number_of_bonds>
64

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
24

>  <aromatic_bonds>
18

>  <chain_bonds>
20

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
61

>  <aliphatic_atoms>
21

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
18

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;1;1;2;2;1;1;0;1;1;1;1;1;0;1;1;1;0;0;0;0;1;1;0;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
125.91

>  <maximal_proj_radius>
10.41

>  <minimal_proj_area>
68.21

>  <minimal_proj_radius>
5.61

$$$$
6451084
  Mrv0541 05091616362D          

 52 56  0  0  1  0            999 V2000
    6.0032   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.4299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4846   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -0.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5472   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
 30  2  1  6  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 38  1  0  0  0  0
 41  7  1  6  0  0  0
  8 37  1  0  0  0  0
  9 37  2  0  0  0  0
 10 38  2  0  0  0  0
 11 43  1  0  0  0  0
 12 45  1  0  0  0  0
 13 47  1  0  0  0  0
 14 47  2  0  0  0  0
 15 50  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  1  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001042

>  <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12.15.27-28.31-32.37-43H.13-14H2.(H.45.46)(H.47.48)/b10-5+/t27-.28-.31+.32-/m1/s1

>  <INCHI_KEY>
InChIKey=SNKFFCBZYFGCQN-VWUOOIFGSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.67680995056233

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
718.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H30O16

>  <JCHEM_IUPAC>
(2R)-2-{[(2E)-3-[(2S.3S)-3-{[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
3.93

>  <JCHEM_LOGP>
4.987507691666666

>  <ALOGPS_LOGS>
-4.51

>  <JCHEM_MASS>
718.6138

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.3760629515410283

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7735696234380063

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.107139298486509

>  <JCHEM_POLAR_SURFACE_AREA>
278.04

>  <JCHEM_REFRACTIVITY>
177.00089999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
2.23e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2E)-3-[(2S.3S)-3-{[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <IUPAC_name>
(2R)-2-{[(2E)-3-[(2S.3S)-3-{[(1R)-1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <mass>
718.61

>  <empirical_formula>
C36H30O16

>  <atomic_composition_%w>
C (60.17%) - H (4.21%) - O (35.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
157.19

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
4.99

>  <topological_PSA>
278.04

>  <molecular_polarizability>
68.05

>  <molecular_polarizability_avg>
69.64

>  <rotatable_bonds>
14

>  <SMILES_format>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC=C(O)C2=C1[C@@H]([C@H](O2)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	4.99
1.00	4.98
2.00	4.92
3.00	4.46
4.00	3.04
5.00	1.15
6.00	-0.67
7.00	-1.78
8.00	-2.10
9.00	-2.63
10.00	-4.70
11.00	-7.93
12.00	-10.22
13.00	-11.55
14.00	-13.21

>  <Balaba_index>
1.25

>  <Harary_index>
260.40

>  <hyper_Wiener_index>
68698

>  <Platt_index>
162

>  <Randic_index>
24.62

>  <Szeged_index>
14672

>  <Wiener_index>
11322

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
887.56

>  <Accessible_Surface_Area>
918.73

>  <ASA_positive>
558.12

>  <ASA_negative>
360.61

>  <ASA_hydrophobic>
463.67

>  <ASA_polar>
455.06

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.22
3.00	-1.08
4.00	-1.83
5.00	-1.98
6.00	-2.00
7.00	-2.04
8.00	-2.32
9.00	-3.60
10.00	-5.23
11.00	-6.06
12.00	-7.08
13.00	-8.44
14.00	-8.93

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.02
2.00	28.16
3.00	28.91
4.00	29.79
5.00	29.98
6.00	30.00
7.00	30.02
8.00	30.15
9.00	31.09
10.00	33.08
11.00	33.92
12.00	34.32
13.00	35.33
14.00	35.90

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.98
2.00	8.84
3.00	8.09
4.00	7.21
5.00	7.02
6.00	7.00
7.00	6.98
8.00	6.85
9.00	5.91
10.00	3.92
11.00	3.08
12.00	2.68
13.00	1.67
14.00	1.10

>  <refractivity>
177.00

>  <resonant_structures>
147

>  <number_of_bonds>
86

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
24

>  <chain_bonds>
28

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
82

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;2;2;1;1;0;1;1;1;1;1;0;0;1;1;0;1;0;1;0;0;1;1;0;0;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
160.44

>  <maximal_proj_radius>
10.46

>  <minimal_proj_area>
95.89

>  <minimal_proj_radius>
7.95

$$$$
6441188
  Mrv0541 05091616372D          

 52 56  0  0  1  0            999 V2000
    6.0032   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0667   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -0.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5409    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    3.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.4299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4846   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594   -1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    1.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    1.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 38  1  0  0  0  0
 41  7  1  6  0  0  0
  8 37  1  0  0  0  0
  9 37  2  0  0  0  0
 10 38  2  0  0  0  0
 11 43  1  0  0  0  0
 12 45  1  0  0  0  0
 13 47  1  0  0  0  0
 14 47  2  0  0  0  0
 15 50  1  0  0  0  0
 16 52  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 18 21  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 24 28  1  0  0  0  0
 25 28  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 29 35  2  0  0  0  0
 30 33  1  0  0  0  0
 30 37  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  2  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001043

>  <SMILES>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@H]([C@@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12.15.27-28.31-32.37-43H.13-14H2.(H.45.46)(H.47.48)/b10-5+/t27-.28?.31-.32+/m1/s1

>  <INCHI_KEY>
InChIKey=SNKFFCBZYFGCQN-RDHSGEKBSA-N

>  <JCHEM_ACCEPTOR_COUNT>
14

>  <JCHEM_AVERAGE_POLARIZABILITY>
69.28377365180906

>  <JCHEM_DONOR_COUNT>
9

>  <JCHEM_EXACT_MASS>
718.153384912

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C36H30O16

>  <JCHEM_IUPAC>
(2R)-2-{[(2E)-3-[(2R.3R)-3-{[1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
3.93

>  <JCHEM_LOGP>
4.987507691666666

>  <ALOGPS_LOGS>
-4.51

>  <JCHEM_MASS>
718.6138

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.3760629515410283

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.7735696234380063

>  <JCHEM_PKA_STRONGEST_BASIC>
-5.107139298486509

>  <JCHEM_POLAR_SURFACE_AREA>
278.04

>  <JCHEM_REFRACTIVITY>
177.00089999999994

>  <JCHEM_ROTATABLE_BOND_COUNT>
14

>  <ALOGPS_SOLUBILITY>
2.23e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2E)-3-[(2R.3R)-3-{[1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <IUPAC_name>
(2R)-2-{[(2E)-3-[(2R.3R)-3-{[1-carboxy-2-(3.4-dihydroxyphenyl)ethoxy]carbonyl}-2-(3.4-dihydroxyphenyl)-7-hydroxy-2.3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <mass>
718.61

>  <empirical_formula>
C36H30O16

>  <atomic_composition_%w>
C (60.17%) - H (4.21%) - O (35.62%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
156.72

>  <H_bonds_acceptors>
14

>  <H_bonds_donors>
9

>  <logP>
4.99

>  <topological_PSA>
278.04

>  <molecular_polarizability>
68.05

>  <molecular_polarizability_avg>
69.29

>  <rotatable_bonds>
14

>  <SMILES_format>
OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC=C(O)C2=C1[C@H]([C@@H](O2)C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O

>  <logD>
0.00	4.99
1.00	4.98
2.00	4.92
3.00	4.46
4.00	3.04
5.00	1.15
6.00	-0.67
7.00	-1.78
8.00	-2.10
9.00	-2.63
10.00	-4.70
11.00	-7.93
12.00	-10.22
13.00	-11.55
14.00	-13.21

>  <Balaba_index>
1.25

>  <Harary_index>
260.40

>  <hyper_Wiener_index>
68698

>  <Platt_index>
162

>  <Randic_index>
24.62

>  <Szeged_index>
14672

>  <Wiener_index>
11322

>  <Wiener_polarity>
88

>  <vdwaals_surface_area>
888.81

>  <Accessible_Surface_Area>
946.57

>  <ASA_positive>
574.06

>  <ASA_negative>
372.51

>  <ASA_hydrophobic>
485.02

>  <ASA_polar>
461.55

>  <charge_distribution>
0.00	-0.00
1.00	-0.02
2.00	-0.22
3.00	-1.08
4.00	-1.83
5.00	-1.98
6.00	-2.00
7.00	-2.04
8.00	-2.32
9.00	-3.60
10.00	-5.23
11.00	-6.06
12.00	-7.08
13.00	-8.44
14.00	-8.93

>  <H_bonds_acceptors_multiplicity>
28

>  <H_bonds_donors_multiplicity>
9

>  <H_bonds_accep_avg_multiplicity>
0.00	28.00
1.00	28.02
2.00	28.16
3.00	28.91
4.00	29.79
5.00	29.98
6.00	30.00
7.00	30.02
8.00	30.15
9.00	31.09
10.00	33.08
11.00	33.92
12.00	34.32
13.00	35.33
14.00	35.90

>  <H_bonds_donor_avg_multiplicity>
0.00	9.00
1.00	8.98
2.00	8.84
3.00	8.09
4.00	7.21
5.00	7.02
6.00	7.00
7.00	6.98
8.00	6.85
9.00	5.91
10.00	3.92
11.00	3.08
12.00	2.68
13.00	1.67
14.00	1.10

>  <refractivity>
177.00

>  <resonant_structures>
147

>  <number_of_bonds>
86

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
32

>  <aromatic_bonds>
24

>  <chain_bonds>
28

>  <number_of_ring_bonds>
28

>  <number_of_atoms>
82

>  <aliphatic_atoms>
28

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
1

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
24

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
4

>  <C_aromatic_rings>
4

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
25

>  <cyclomatic_num>
5

>  <C_rings>
4

>  <atom_in_ring>
27

>  <number_of_rings>
5

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;2;2;1;1;0;1;1;1;1;1;0;0;1;1;0;1;0;1;0;0;1;1;0;0;1;1;1;1;0;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
4

>  <ring_systems>
4

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
4

>  <stereogenic_tetrahedral_atoms>
4

>  <maximal_proj_area>
148.44

>  <maximal_proj_radius>
10.84

>  <minimal_proj_area>
110.77

>  <minimal_proj_radius>
7.41

$$$$
5321087
  Mrv0541 05091616382D          

 36 39  0  0  1  0            999 V2000
    6.0032   -3.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 29  2  0  0  0  0
  9 36  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  2  0  0  0  0
 23 28  2  0  0  0  0
 24 30  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  0  0  0  0
 27 35  2  0  0  0  0
 28 31  1  0  0  0  0
 30 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001044

>  <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2C=C(OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9.11-12.23.27-31H.10H2.(H.33.34)/b8-4+

>  <INCHI_KEY>
InChIKey=GCJWPRRNLSHTRY-XBXARRHUSA-N

>  <JCHEM_ACCEPTOR_COUNT>
8

>  <JCHEM_AVERAGE_POLARIZABILITY>
49.394019140112945

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
492.10564686

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C26H20O10

>  <JCHEM_IUPAC>
3-(3.4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3.4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

>  <ALOGPS_LOGP>
3.45

>  <JCHEM_LOGP>
4.426910845666666

>  <ALOGPS_LOGS>
-3.91

>  <JCHEM_MASS>
492.431

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.512455526708783

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.9702347151663204

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.698227939763623

>  <JCHEM_POLAR_SURFACE_AREA>
177.89

>  <JCHEM_REFRACTIVITY>
126.78580000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
8

>  <ALOGPS_SOLUBILITY>
6.05e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-(3.4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3.4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

>  <IUPAC_name>
3-(3.4-dihydroxyphenyl)-2-{[(2E)-3-[2-(3.4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]oxy}propanoic acid

>  <mass>
492.43

>  <empirical_formula>
C26H20O10

>  <atomic_composition_%w>
C (63.42%) - H (4.09%) - O (32.49%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
146.70

>  <H_bonds_acceptors>
8

>  <H_bonds_donors>
6

>  <logP>
4.43

>  <topological_PSA>
177.89

>  <molecular_polarizability>
50.46

>  <molecular_polarizability_avg>
49.39

>  <rotatable_bonds>
8

>  <SMILES_format>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2C=C(OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1

>  <logD>
0.00	4.43
1.00	4.43
2.00	4.42
3.00	4.38
4.00	4.11
5.00	3.36
6.00	2.39
7.00	1.40
8.00	0.36
9.00	-1.02
10.00	-2.94
11.00	-4.65
12.00	-5.63
13.00	-6.74
14.00	-8.36

>  <Balaba_index>
1.14

>  <Harary_index>
149.96

>  <hyper_Wiener_index>
24967

>  <Platt_index>
112

>  <Randic_index>
17.12

>  <Szeged_index>
6272

>  <Wiener_index>
4592

>  <Wiener_polarity>
58

>  <vdwaals_surface_area>
610.35

>  <Accessible_Surface_Area>
708.94

>  <ASA_positive>
448.40

>  <ASA_negative>
260.54

>  <ASA_hydrophobic>
392.67

>  <ASA_polar>
316.27

>  <charge_distribution>
0.00	0.00
1.00	-0.00
2.00	-0.01
3.00	-0.10
4.00	-0.52
5.00	-0.92
6.00	-1.02
7.00	-1.26
8.00	-1.96
9.00	-2.96
10.00	-3.80
11.00	-4.13
12.00	-4.82
13.00	-5.71
14.00	-5.96

>  <isoelectric_point>
0.13

>  <H_bonds_acceptors_multiplicity>
16

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	16.00
1.00	16.00
2.00	16.01
3.00	16.10
4.00	16.52
5.00	16.92
6.00	17.02
7.00	17.24
8.00	17.91
9.00	18.88
10.00	19.77
11.00	20.04
12.00	20.49
13.00	21.48
14.00	21.93

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	5.99
3.00	5.90
4.00	5.48
5.00	5.08
6.00	4.98
7.00	4.76
8.00	4.09
9.00	3.12
10.00	2.23
11.00	1.96
12.00	1.51
13.00	0.52
14.00	0.07

>  <refractivity>
126.79

>  <resonant_structures>
200

>  <number_of_bonds>
59

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
22

>  <chain_bonds>
17

>  <number_of_ring_bonds>
22

>  <number_of_atoms>
56

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
21

>  <aromatic_rings>
4

>  <aromatic_rings_5_atoms>
1

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
3

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
15

>  <cyclomatic_num>
4

>  <C_rings>
3

>  <atom_in_ring>
21

>  <number_of_rings>
4

>  <atoms_in_rings>
1;0;0;0;0;0;0;0;0;0;2;2;1;1;0;1;0;1;1;1;1;1;0;1;1;1;1;0;0;1;0;1;1;1;1;1

>  <rings_5_atoms>
1

>  <rings_6_atoms>
3

>  <ring_systems>
3

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
5

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
128.89

>  <maximal_proj_radius>
10.24

>  <minimal_proj_area>
67.33

>  <minimal_proj_radius>
5.73

$$$$
49770696
  Mrv0541 05091616392D          

 17 17  0  0  0  0            999 V2000
    5.9370   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001045

>  <SMILES>
OC(=O)CC1=C(\C=C/C(O)=O)C=CC(O)=C1O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H10O6/c12-8-3-1-6(2-4-9(13)14)7(11(8)17)5-10(15)16/h1-4.12.17H.5H2.(H.13.14)(H.15.16)/b4-2-

>  <INCHI_KEY>
InChIKey=KUONJHGPPAGOFL-RQOWECAXSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.504093913803906

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
238.047738052

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H10O6

>  <JCHEM_IUPAC>
(2Z)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoic acid

>  <ALOGPS_LOGP>
1.49

>  <JCHEM_LOGP>
1.166703906

>  <ALOGPS_LOGS>
-2.67

>  <JCHEM_MASS>
238.1935

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.7601912613786848

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.9073351444084934

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.291018078305371

>  <JCHEM_POLAR_SURFACE_AREA>
115.06

>  <JCHEM_REFRACTIVITY>
58.32930000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
5.10e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoic acid

>  <IUPAC_name>
(2Z)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoic acid

>  <mass>
238.19

>  <empirical_formula>
C11H10O6

>  <atomic_composition_%w>
C (55.47%) - H (4.23%) - O (40.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
23.22

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
4

>  <logP>
1.17

>  <topological_PSA>
115.06

>  <molecular_polarizability>
21.75

>  <molecular_polarizability_avg>
21.50

>  <rotatable_bonds>
4

>  <SMILES_format>
OC(=O)CC1=C(\C=C/C(O)=O)C=CC(O)=C1O

>  <logD>
0.00	1.17
1.00	1.16
2.00	1.12
3.00	0.78
4.00	-0.37
5.00	-2.17
6.00	-4.03
7.00	-5.35
8.00	-5.84
9.00	-6.10
10.00	-6.76
11.00	-7.56
12.00	-8.05
13.00	-8.56
14.00	-9.37

>  <Balaba_index>
2.43

>  <Harary_index>
50.32

>  <hyper_Wiener_index>
1553

>  <Platt_index>
46

>  <Randic_index>
7.91

>  <Szeged_index>
712

>  <Wiener_index>
528

>  <Wiener_polarity>
23

>  <vdwaals_surface_area>
293.20

>  <Accessible_Surface_Area>
349.87

>  <ASA_positive>
216.64

>  <ASA_negative>
133.23

>  <ASA_hydrophobic>
149.68

>  <ASA_polar>
200.19

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.13
3.00	-0.74
4.00	-1.62
5.00	-1.95
6.00	-2.00
7.00	-2.01
8.00	-2.06
9.00	-2.40
10.00	-2.87
11.00	-3.02
12.00	-3.28
13.00	-3.80
14.00	-3.98

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	12.00
1.00	12.01
2.00	12.11
3.00	12.68
4.00	13.59
5.00	13.94
6.00	13.99
7.00	14.01
8.00	14.06
9.00	14.40
10.00	14.87
11.00	15.01
12.00	15.20
13.00	15.71
14.00	15.96

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.99
2.00	3.89
3.00	3.32
4.00	2.41
5.00	2.06
6.00	2.01
7.00	1.99
8.00	1.94
9.00	1.60
10.00	1.13
11.00	0.99
12.00	0.80
13.00	0.29
14.00	0.04

>  <refractivity>
58.33

>  <resonant_structures>
33

>  <number_of_bonds>
27

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;0;1;1;1;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
63.49

>  <maximal_proj_radius>
5.55

>  <minimal_proj_area>
42.20

>  <minimal_proj_radius>
5.01

$$$$
PE001046
  Mrv0541 05091616402D          

 30 31  0  0  0  0            999 V2000
   -2.4161    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    2.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 19 14  2  0  0  0  0
 14 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  3 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001046

>  <SMILES>
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7.16.21-23.27H.8-9H2.(H.24.25)(H.28.29)/b6-3+

>  <INCHI_KEY>
InChIKey=KFCMFABBVSIHTB-ZZXKWVIFSA-N

>  <JCHEM_ACCEPTOR_COUNT>
9

>  <JCHEM_AVERAGE_POLARIZABILITY>
39.11657713471362

>  <JCHEM_DONOR_COUNT>
6

>  <JCHEM_EXACT_MASS>
418.089996796

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C20H18O10

>  <JCHEM_IUPAC>
2-{[(2E)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <ALOGPS_LOGP>
2.55

>  <JCHEM_LOGP>
2.641874570333333

>  <ALOGPS_LOGS>
-4.04

>  <JCHEM_MASS>
418.3509

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.678479096003786

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.999395018604217

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.2891616673888295

>  <JCHEM_POLAR_SURFACE_AREA>
181.82

>  <JCHEM_REFRACTIVITY>
102.2577

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.80e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <IUPAC_name>
2-{[(2E)-3-[2-(carboxymethyl)-3.4-dihydroxyphenyl]prop-2-enoyl]oxy}-3-(3.4-dihydroxyphenyl)propanoic acid

>  <mass>
418.35

>  <empirical_formula>
C20H18O10

>  <atomic_composition_%w>
C (57.42%) - H (4.34%) - O (38.24%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.60

>  <H_bonds_acceptors>
9

>  <H_bonds_donors>
6

>  <logP>
2.64

>  <topological_PSA>
181.82

>  <molecular_polarizability>
38.91

>  <molecular_polarizability_avg>
39.12

>  <rotatable_bonds>
9

>  <SMILES_format>
OC(=O)CC1=C(O)C(O)=CC=C1\C=C\C(=O)OC(CC1=CC=C(O)C(O)=C1)C(O)=O

>  <logD>
0.00	2.64
1.00	2.64
2.00	2.60
3.00	2.30
4.00	1.14
5.00	-0.69
6.00	-2.56
7.00	-3.92
8.00	-4.40
9.00	-4.84
10.00	-6.11
11.00	-7.73
12.00	-8.73
13.00	-9.74
14.00	-11.36

>  <Balaba_index>
1.79

>  <Harary_index>
113.34

>  <hyper_Wiener_index>
13105

>  <Platt_index>
86

>  <Randic_index>
14.08

>  <Szeged_index>
3542

>  <Wiener_index>
2770

>  <Wiener_polarity>
45

>  <vdwaals_surface_area>
521.16

>  <Accessible_Surface_Area>
577.15

>  <ASA_positive>
363.55

>  <ASA_negative>
213.60

>  <ASA_hydrophobic>
277.94

>  <ASA_polar>
299.22

>  <charge_distribution>
0.00	-0.00
1.00	-0.01
2.00	-0.12
3.00	-0.73
4.00	-1.66
5.00	-1.96
6.00	-2.00
7.00	-2.02
8.00	-2.16
9.00	-2.91
10.00	-3.78
11.00	-4.07
12.00	-4.63
13.00	-5.57
14.00	-5.94

>  <H_bonds_acceptors_multiplicity>
18

>  <H_bonds_donors_multiplicity>
6

>  <H_bonds_accep_avg_multiplicity>
0.00	18.00
1.00	18.01
2.00	18.09
3.00	18.64
4.00	19.62
5.00	19.95
6.00	20.00
7.00	20.01
8.00	20.12
9.00	20.78
10.00	21.73
11.00	22.02
12.00	22.38
13.00	23.40
14.00	23.92

>  <H_bonds_donor_avg_multiplicity>
0.00	6.00
1.00	5.99
2.00	5.91
3.00	5.36
4.00	4.38
5.00	4.05
6.00	4.00
7.00	3.99
8.00	3.88
9.00	3.22
10.00	2.27
11.00	1.98
12.00	1.62
13.00	0.60
14.00	0.08

>  <refractivity>
102.26

>  <resonant_structures>
99

>  <number_of_bonds>
49

>  <number_of_double_bonds>
1

>  <aliphatic_bonds>
19

>  <aromatic_bonds>
12

>  <chain_bonds>
19

>  <number_of_ring_bonds>
12

>  <number_of_atoms>
48

>  <aliphatic_atoms>
18

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
12

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
18

>  <cyclomatic_num>
2

>  <C_rings>
2

>  <atom_in_ring>
12

>  <number_of_rings>
2

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;1;0;0;0;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
2

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
105.54

>  <maximal_proj_radius>
7.63

>  <minimal_proj_area>
64.54

>  <minimal_proj_radius>
5.81

$$$$
PE001047
  Mrv0541 05091616412D          

 17 17  0  0  0  0            999 V2000
   -2.1509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001047

>  <SMILES>
CC(C)OC(=O)C(O)CC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5.7.11.13-15H.6H2.1-2H3

>  <INCHI_KEY>
InChIKey=ZYFWDUKUSGLMGL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.712238921911666

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
240.099773622

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C12H16O5

>  <JCHEM_IUPAC>
propan-2-yl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <ALOGPS_LOGP>
1.10

>  <JCHEM_LOGP>
1.4966432416666668

>  <ALOGPS_LOGS>
-1.88

>  <JCHEM_MASS>
240.2524

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.389744151365

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.282822360881433

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.8399248789150358

>  <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

>  <JCHEM_REFRACTIVITY>
61.3571

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
3.16e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
isopropyl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <IUPAC_name>
propan-2-yl 3-(3.4-dihydroxyphenyl)-2-hydroxypropanoate

>  <mass>
240.25

>  <empirical_formula>
C12H16O5

>  <atomic_composition_%w>
C (59.99%) - H (6.71%) - O (33.3%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
88.72

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
3

>  <logP>
1.50

>  <topological_PSA>
86.99

>  <molecular_polarizability>
24.03

>  <molecular_polarizability_avg>
24.71

>  <rotatable_bonds>
5

>  <SMILES_format>
CC(C)OC(=O)C(O)CC1=CC=C(O)C(O)=C1

>  <logD>
0.00	1.50
1.00	1.50
2.00	1.50
3.00	1.50
4.00	1.50
5.00	1.50
6.00	1.50
7.00	1.49
8.00	1.47
9.00	1.32
10.00	0.72
11.00	-0.12
12.00	-0.74
13.00	-1.62
14.00	-3.26

>  <Balaba_index>
2.19

>  <Harary_index>
49.17

>  <hyper_Wiener_index>
1870

>  <Platt_index>
46

>  <Randic_index>
7.90

>  <Szeged_index>
744

>  <Wiener_index>
572

>  <Wiener_polarity>
22

>  <vdwaals_surface_area>
361.46

>  <Accessible_Surface_Area>
461.71

>  <ASA_positive>
305.46

>  <ASA_negative>
156.25

>  <ASA_hydrophobic>
327.30

>  <ASA_polar>
134.41

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.34
10.00	-0.85
11.00	-1.05
12.00	-1.48
13.00	-2.41
14.00	-2.91

>  <isoelectric_point>
2.72

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	8.00
1.00	8.00
2.00	8.00
3.00	8.00
4.00	8.00
5.00	8.00
6.00	8.00
7.00	8.01
8.00	8.05
9.00	8.34
10.00	8.84
11.00	9.02
12.00	9.33
13.00	10.32
14.00	10.90

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.66
10.00	2.16
11.00	1.98
12.00	1.67
13.00	0.68
14.00	0.10

>  <refractivity>
61.36

>  <resonant_structures>
3

>  <number_of_bonds>
33

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
33

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
1

>  <stereogenic_tetrahedral_atoms>
1

>  <maximal_proj_area>
72.11

>  <maximal_proj_radius>
7.34

>  <minimal_proj_area>
35.97

>  <minimal_proj_radius>
4.19

$$$$
169607
  Mrv0541 05091616422D          

 17 17  0  0  1  0            999 V2000
    3.7935   -2.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -0.9360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0790   -1.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001048

>  <SMILES>
COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H.3H2.1-2H3.(H.13.14)/t6-.7-.8+/m0/s1

>  <INCHI_KEY>
InChIKey=MQFAJBBHEYTHKF-BIIVOSGPSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.963534182800302

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
242.07903818

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C11H14O6

>  <JCHEM_IUPAC>
2-[(2S.3S.4S)-3-formyl-5-(methoxycarbonyl)-2-methyl-3.4-dihydro-2H-pyran-4-yl]acetic acid

>  <ALOGPS_LOGP>
0.97

>  <JCHEM_LOGP>
-0.15086738633333308

>  <ALOGPS_LOGS>
-1.23

>  <JCHEM_MASS>
242.2253

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
12.221015409621947

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.0542419932121465

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.7920131863567725

>  <JCHEM_POLAR_SURFACE_AREA>
89.9

>  <JCHEM_REFRACTIVITY>
56.41020000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.42e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(2S.3S.4S)-3-formyl-5-(methoxycarbonyl)-2-methyl-3.4-dihydro-2H-pyran-4-yl]acetic acid

>  <IUPAC_name>
2-[(2S.3S.4S)-3-formyl-5-(methoxycarbonyl)-2-methyl-3.4-dihydro-2H-pyran-4-yl]acetic acid

>  <mass>
242.23

>  <empirical_formula>
C11H14O6

>  <atomic_composition_%w>
C (54.54%) - H (5.83%) - O (39.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
-8.95

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
1

>  <logP>
-0.15

>  <topological_PSA>
89.90

>  <molecular_polarizability>
22.24

>  <molecular_polarizability_avg>
22.96

>  <rotatable_bonds>
5

>  <SMILES_format>
COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(O)=O

>  <logD>
0.00	-0.15
1.00	-0.15
2.00	-0.15
3.00	-0.19
4.00	-0.43
5.00	-1.14
6.00	-2.09
7.00	-3.00
8.00	-3.54
9.00	-3.66
10.00	-3.68
11.00	-3.71
12.00	-3.88
13.00	-4.51
14.00	-5.30

>  <Balaba_index>
2.64

>  <Harary_index>
51.67

>  <hyper_Wiener_index>
1316

>  <Platt_index>
46

>  <Randic_index>
8.01

>  <Szeged_index>
678

>  <Wiener_index>
490

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
333.87

>  <Accessible_Surface_Area>
392.91

>  <ASA_positive>
272.59

>  <ASA_negative>
120.32

>  <ASA_hydrophobic>
265.82

>  <ASA_polar>
127.09

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.08
4.00	-0.47
5.00	-0.90
6.00	-0.99
7.00	-1.00
8.00	-1.02
9.00	-1.14
10.00	-1.62
11.00	-1.94
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.01
3.00	10.08
4.00	10.47
5.00	10.90
6.00	10.99
7.00	11.00
8.00	11.00
9.00	11.00
10.00	11.00
11.00	11.00
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.92
4.00	0.53
5.00	0.10
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
56.41

>  <resonant_structures>
42

>  <number_of_bonds>
31

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
17

>  <aromatic_bonds>
0

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
31

>  <aliphatic_atoms>
17

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
1

>  <aromatic_atoms>
0

>  <aromatic_rings>
0

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
0

>  <C_aromatic_rings>
0

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
0

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;0;0;0;0;0;1;1;1;1;0;0;1;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
3

>  <stereogenic_tetrahedral_atoms>
3

>  <maximal_proj_area>
61.18

>  <maximal_proj_radius>
5.71

>  <minimal_proj_area>
44.44

>  <minimal_proj_radius>
4.69

$$$$
PE001050
  Mrv0541 05091616432D          

 14 14  0  0  0  0            999 V2000
    2.2110    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    3.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4965    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    5.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    2.1236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676    1.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    2.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001050

>  <SMILES>
OCCC1=CC=C(OS(O)(=O)=O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O5S/c9-6-5-7-1-3-8(4-2-7)13-14(10.11)12/h1-4.9H.5-6H2.(H.10.11.12)

>  <INCHI_KEY>
InChIKey=VCRXMIQBQGCAAL-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
4

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.269235077744582

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
218.02489412

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O5S

>  <JCHEM_IUPAC>
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

>  <ALOGPS_LOGP>
-1.19

>  <JCHEM_LOGP>
-1.1382723147390115

>  <ALOGPS_LOGS>
-1.97

>  <JCHEM_MASS>
218.227

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
15.886033636075627

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.002915678106377

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.4224113856573446

>  <JCHEM_POLAR_SURFACE_AREA>
83.83

>  <JCHEM_REFRACTIVITY>
49.601600000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.34e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

>  <IUPAC_name>
[4-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

>  <mass>
218.23

>  <empirical_formula>
C8H10O5S

>  <atomic_composition_%w>
C (44.03%) - H (4.62%) - O (36.66%) - S (14.69%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
26.01

>  <H_bonds_acceptors>
4

>  <H_bonds_donors>
2

>  <logP>
-1.14

>  <topological_PSA>
83.83

>  <molecular_polarizability>
19.97

>  <molecular_polarizability_avg>
20.27

>  <rotatable_bonds>
4

>  <SMILES_format>
OCCC1=CC=C(OS(O)(=O)=O)C=C1

>  <logD>
0.00	-1.14
1.00	-1.57
2.00	-1.65
3.00	-1.66
4.00	-1.66
5.00	-1.66
6.00	-1.66
7.00	-1.66
8.00	-1.66
9.00	-1.66
10.00	-1.66
11.00	-1.66
12.00	-1.66
13.00	-1.66
14.00	-1.67

>  <Balaba_index>
2.22

>  <Harary_index>
36.75

>  <hyper_Wiener_index>
1011

>  <Platt_index>
38

>  <Randic_index>
6.51

>  <Szeged_index>
482

>  <Wiener_index>
338

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
298.63

>  <Accessible_Surface_Area>
410.41

>  <ASA_positive>
236.58

>  <ASA_negative>
173.84

>  <ASA_hydrophobic>
301.18

>  <ASA_polar>
109.24

>  <charge_distribution>
0.00	-0.99
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.01

>  <H_bonds_acceptors_multiplicity>
8

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	8.99
1.00	9.00
2.00	9.00
3.00	9.00
4.00	9.00
5.00	9.00
6.00	9.00
7.00	9.00
8.00	9.00
9.00	9.00
10.00	9.00
11.00	9.00
12.00	9.00
13.00	9.00
14.00	9.01

>  <H_bonds_donor_avg_multiplicity>
0.00	1.01
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	1.00
9.00	1.00
10.00	1.00
11.00	1.00
12.00	1.00
13.00	1.00
14.00	0.99

>  <refractivity>
49.60

>  <resonant_structures>
9

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
6

>  <chain_bonds>
8

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
8

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
8

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
61.47

>  <maximal_proj_radius>
6.73

>  <minimal_proj_area>
30.64

>  <minimal_proj_radius>
3.53

$$$$
82755
  Mrv0541 05091616442D          

 11 11  0  0  0  0            999 V2000
    5.6655   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001051

>  <SMILES>
OCCC1=CC(O)=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2.5.9-11H.3-4H2

>  <INCHI_KEY>
InChIKey=JUUBCHWRXWPFFH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
15.737149641805695

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
154.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H10O3

>  <JCHEM_IUPAC>
4-(2-hydroxyethyl)benzene-1.2-diol

>  <ALOGPS_LOGP>
0.13

>  <JCHEM_LOGP>
0.8874266103333335

>  <ALOGPS_LOGS>
-0.95

>  <JCHEM_MASS>
154.1632

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
12.885859929231167

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.44823645704384

>  <JCHEM_PKA_STRONGEST_BASIC>
-2.4099441681107265

>  <JCHEM_POLAR_SURFACE_AREA>
60.69

>  <JCHEM_REFRACTIVITY>
41.590700000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
1.74e+01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
hydroxytyrosol

>  <IUPAC_name>
4-(2-hydroxyethyl)benzene-1.2-diol

>  <mass>
154.16

>  <empirical_formula>
C8H10O3

>  <atomic_composition_%w>
C (62.33%) - H (6.54%) - O (31.13%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
49.73

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
3

>  <logP>
0.89

>  <topological_PSA>
60.69

>  <molecular_polarizability>
15.78

>  <molecular_polarizability_avg>
15.74

>  <rotatable_bonds>
2

>  <SMILES_format>
OCCC1=CC(O)=C(O)C=C1

>  <logD>
0.00	0.89
1.00	0.89
2.00	0.89
3.00	0.89
4.00	0.89
5.00	0.89
6.00	0.89
7.00	0.89
8.00	0.87
9.00	0.76
10.00	0.24
11.00	-0.59
12.00	-1.20
13.00	-1.65
14.00	-2.42

>  <Balaba_index>
2.07

>  <Harary_index>
25.98

>  <hyper_Wiener_index>
377

>  <Platt_index>
28

>  <Randic_index>
5.24

>  <Szeged_index>
248

>  <Wiener_index>
160

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
230.66

>  <Accessible_Surface_Area>
323.41

>  <ASA_positive>
229.31

>  <ASA_negative>
94.10

>  <ASA_hydrophobic>
200.81

>  <ASA_polar>
122.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.03
9.00	-0.26
10.00	-0.78
11.00	-0.99
12.00	-1.17
13.00	-1.68
14.00	-1.97

>  <isoelectric_point>
3.52

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.03
9.00	6.26
10.00	6.78
11.00	6.99
12.00	7.11
13.00	7.57
14.00	7.94

>  <H_bonds_donor_avg_multiplicity>
0.00	3.00
1.00	3.00
2.00	3.00
3.00	3.00
4.00	3.00
5.00	3.00
6.00	3.00
7.00	3.00
8.00	2.97
9.00	2.74
10.00	2.22
11.00	2.01
12.00	1.89
13.00	1.43
14.00	1.06

>  <refractivity>
41.59

>  <resonant_structures>
1

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;0;1;1;0;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.35

>  <maximal_proj_radius>
5.47

>  <minimal_proj_area>
28.25

>  <minimal_proj_radius>
3.61

$$$$
168836
  Mrv0541 05091616452D          

 21 21  0  0  0  0            999 V2000
    6.3799    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001052

>  <SMILES>
COC1=C(O)C=CC(CNC(=O)CCCCCC(C)C)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11.13.19H.4-8.12H2.1-3H3.(H.18.20)

>  <INCHI_KEY>
InChIKey=VQEONGKQWIFHMN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
34.793358923169485

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
293.199093735

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H27NO3

>  <JCHEM_IUPAC>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide

>  <ALOGPS_LOGP>
3.85

>  <JCHEM_LOGP>
3.667022536

>  <ALOGPS_LOGS>
-3.98

>  <JCHEM_MASS>
293.4012

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
15.951998651026237

>  <JCHEM_PKA_STRONGEST_ACIDIC>
9.92869169291128

>  <JCHEM_PKA_STRONGEST_BASIC>
-0.5190928434197922

>  <JCHEM_POLAR_SURFACE_AREA>
58.56

>  <JCHEM_REFRACTIVITY>
84.59979999999999

>  <JCHEM_ROTATABLE_BOND_COUNT>
9

>  <ALOGPS_SOLUBILITY>
3.08e-02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
nordihydrocapsaicin

>  <IUPAC_name>
N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide

>  <mass>
293.40

>  <empirical_formula>
C17H27NO3

>  <atomic_composition_%w>
C (69.59%) - H (9.28%) - N (4.77%) - O (16.36%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
19.31

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
3.67

>  <topological_PSA>
58.56

>  <molecular_polarizability>
33.07

>  <molecular_polarizability_avg>
34.79

>  <rotatable_bonds>
9

>  <SMILES_format>
COC1=C(O)C=CC(CNC(=O)CCCCCC(C)C)=C1

>  <logD>
0.00	3.55
1.00	3.65
2.00	3.67
3.00	3.67
4.00	3.67
5.00	3.67
6.00	3.67
7.00	3.67
8.00	3.66
9.00	3.62
10.00	3.33
11.00	2.59
12.00	1.84
13.00	1.54
14.00	1.49

>  <Balaba_index>
1.96

>  <Harary_index>
63.05

>  <hyper_Wiener_index>
5420

>  <Platt_index>
52

>  <Randic_index>
10.02

>  <Szeged_index>
1456

>  <Wiener_index>
1208

>  <Wiener_polarity>
25

>  <vdwaals_surface_area>
516.74

>  <Accessible_Surface_Area>
635.31

>  <ASA_positive>
474.02

>  <ASA_negative>
161.29

>  <ASA_hydrophobic>
553.42

>  <ASA_polar>
81.89

>  <charge_distribution>
0.00	0.23
1.00	0.03
2.00	0.00
3.00	0.00
4.00	0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.11
10.00	-0.54
11.00	-0.92
12.00	-0.99
13.00	-1.00
14.00	-1.01

>  <isoelectric_point>
4.70

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	5.77
1.00	5.97
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.11
10.00	6.54
11.00	6.92
12.00	6.99
13.00	7.00
14.00	7.02

>  <H_bonds_donor_avg_multiplicity>
0.00	2.23
1.00	2.03
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	2.00
7.00	2.00
8.00	1.99
9.00	1.89
10.00	1.46
11.00	1.08
12.00	1.01
13.00	1.00
14.00	0.99

>  <refractivity>
84.60

>  <resonant_structures>
3

>  <number_of_bonds>
48

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
15

>  <aromatic_bonds>
6

>  <chain_bonds>
15

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
48

>  <aliphatic_atoms>
15

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
15

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;0;0;0;0;0;0;0;0;1;1;1;1;1;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
98.13

>  <maximal_proj_radius>
9.66

>  <minimal_proj_area>
53.98

>  <minimal_proj_radius>
4.89

$$$$
PE001053
  Mrv0541 05091616462D          

 17 17  0  0  0  0            999 V2000
    3.3412    0.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3412    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    4.7680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    3.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.1820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -0.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103   -0.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001053

>  <SMILES>
COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12.13)14/h2-4H.5H2.1H3.(H.10.11)(H.12.13.14)

>  <INCHI_KEY>
InChIKey=IACOAKYXFIWAQN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.921683295472764

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
262.014723364

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O7S

>  <JCHEM_IUPAC>
2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

>  <ALOGPS_LOGP>
-0.75

>  <JCHEM_LOGP>
0.6744441716666664

>  <ALOGPS_LOGS>
-2.29

>  <JCHEM_MASS>
262.237

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
3.1892189355685514

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2466080831481268

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.919168737537945

>  <JCHEM_POLAR_SURFACE_AREA>
110.13

>  <JCHEM_REFRACTIVITY>
55.801500000000004

>  <JCHEM_ROTATABLE_BOND_COUNT>
5

>  <ALOGPS_SOLUBILITY>
1.34e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[3-methoxy-4-(sulfooxy)phenyl]acetic acid

>  <IUPAC_name>
2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

>  <mass>
262.24

>  <empirical_formula>
C9H10O7S

>  <atomic_composition_%w>
C (41.22%) - H (3.84%) - O (42.71%) - S (12.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
22.96

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
0.67

>  <topological_PSA>
110.13

>  <molecular_polarizability>
22.61

>  <molecular_polarizability_avg>
22.92

>  <rotatable_bonds>
5

>  <SMILES_format>
COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O

>  <logD>
0.00	-1.33
1.00	-1.65
2.00	-1.72
3.00	-1.92
4.00	-2.57
5.00	-3.51
6.00	-4.44
7.00	-5.05
8.00	-5.21
9.00	-5.23
10.00	-5.23
11.00	-5.23
12.00	-5.23
13.00	-5.23
14.00	-5.23

>  <Balaba_index>
2.35

>  <Harary_index>
50.10

>  <hyper_Wiener_index>
1682

>  <Platt_index>
48

>  <Randic_index>
7.81

>  <Szeged_index>
756

>  <Wiener_index>
544

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
342.71

>  <Accessible_Surface_Area>
452.04

>  <ASA_positive>
247.04

>  <ASA_negative>
205.00

>  <ASA_hydrophobic>
326.19

>  <ASA_polar>
125.85

>  <charge_distribution>
0.00	-1.00
1.00	-1.01
2.00	-1.06
3.00	-1.39
4.00	-1.87
5.00	-1.98
6.00	-2.00
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	13.00
1.00	13.01
2.00	13.06
3.00	13.39
4.00	13.87
5.00	13.98
6.00	14.00
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	0.99
2.00	0.94
3.00	0.61
4.00	0.13
5.00	0.02
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
55.80

>  <resonant_structures>
36

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;0;0;0;0;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
69.11

>  <maximal_proj_radius>
6.32

>  <minimal_proj_area>
38.27

>  <minimal_proj_radius>
4.46

$$$$
PE001054
  Mrv0541 05091616472D          

 15 15  0  0  0  0            999 V2000
    2.2688    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    0.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    1.5027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001054

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(C=O)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-13-8-4-6(5-9)2-3-7(8)14-15(10.11)12/h2-5H.1H3.(H.10.11.12)

>  <INCHI_KEY>
InChIKey=OUIKMDRGUNIXSP-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.05255252337105

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
232.004158678

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O6S

>  <JCHEM_IUPAC>
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid

>  <ALOGPS_LOGP>
-0.75

>  <JCHEM_LOGP>
0.7491982269999999

>  <ALOGPS_LOGS>
-2.38

>  <JCHEM_MASS>
232.211

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.470975062056742

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.922969912838491

>  <JCHEM_POLAR_SURFACE_AREA>
89.9

>  <JCHEM_REFRACTIVITY>
51.07790000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
9.61e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid

>  <IUPAC_name>
(4-formyl-2-methoxyphenyl)oxidanesulfonic acid

>  <mass>
232.21

>  <empirical_formula>
C8H8O6S

>  <atomic_composition_%w>
C (41.38%) - H (3.47%) - O (41.34%) - S (13.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
27.25

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
1

>  <logP>
0.75

>  <topological_PSA>
89.90

>  <molecular_polarizability>
20.24

>  <molecular_polarizability_avg>
20.05

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(C=O)=CC=C1OS(O)(=O)=O

>  <logD>
0.00	-1.37
1.00	-1.59
2.00	-1.62
3.00	-1.63
4.00	-1.63
5.00	-1.63
6.00	-1.63
7.00	-1.63
8.00	-1.63
9.00	-1.63
10.00	-1.63
11.00	-1.63
12.00	-1.63
13.00	-1.63
14.00	-1.63

>  <Balaba_index>
2.34

>  <Harary_index>
41.98

>  <hyper_Wiener_index>
1021

>  <Platt_index>
42

>  <Randic_index>
6.96

>  <Szeged_index>
528

>  <Wiener_index>
372

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
299.37

>  <Accessible_Surface_Area>
403.48

>  <ASA_positive>
229.00

>  <ASA_negative>
174.49

>  <ASA_hydrophobic>
300.88

>  <ASA_polar>
102.60

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.00
7.00	11.00
8.00	11.00
9.00	11.00
10.00	11.00
11.00	11.00
12.00	11.00
13.00	11.00
14.00	11.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
51.08

>  <resonant_structures>
36

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
64.41

>  <maximal_proj_radius>
5.73

>  <minimal_proj_area>
34.87

>  <minimal_proj_radius>
4.39

$$$$
PE001055
  Mrv0541 05091616482D          

 16 16  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001055

>  <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11.12)13/h2-4H.1H3.(H.9.10)(H.11.12.13)

>  <INCHI_KEY>
InChIKey=TXRKUXPAEPOCIX-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.082294290148244

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
247.9990733

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O7S

>  <JCHEM_IUPAC>
3-methoxy-4-(sulfooxy)benzoic acid

>  <ALOGPS_LOGP>
-0.77

>  <JCHEM_LOGP>
0.6942787903333333

>  <ALOGPS_LOGS>
-2.02

>  <JCHEM_MASS>
248.21

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

>  <JCHEM_PKA>
4.006728014640995

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5583886644089846

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.929206541662975

>  <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

>  <JCHEM_REFRACTIVITY>
51.7501

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.38e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-4-(sulfooxy)benzoic acid

>  <IUPAC_name>
3-methoxy-4-(sulfooxy)benzoic acid

>  <mass>
248.21

>  <empirical_formula>
C8H8O7S

>  <atomic_composition_%w>
C (38.71%) - H (3.25%) - O (45.12%) - S (12.92%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
8.83

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
0.69

>  <topological_PSA>
110.13

>  <molecular_polarizability>
20.78

>  <molecular_polarizability_avg>
21.08

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=CC(=CC=C1OS(O)(=O)=O)C(O)=O

>  <logD>
0.00	-1.47
1.00	-1.66
2.00	-1.68
3.00	-1.72
4.00	-1.98
5.00	-2.72
6.00	-3.67
7.00	-4.56
8.00	-5.08
9.00	-5.20
10.00	-5.21
11.00	-5.21
12.00	-5.21
13.00	-5.21
14.00	-5.21

>  <Balaba_index>
2.55

>  <Harary_index>
46.40

>  <hyper_Wiener_index>
1268

>  <Platt_index>
46

>  <Randic_index>
7.33

>  <Szeged_index>
628

>  <Wiener_index>
444

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
310.75

>  <Accessible_Surface_Area>
418.68

>  <ASA_positive>
234.03

>  <ASA_negative>
184.65

>  <ASA_hydrophobic>
271.68

>  <ASA_polar>
147.00

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.01
3.00	-1.09
4.00	-1.50
5.00	-1.91
6.00	-1.99
7.00	-2.00
8.00	-2.00
9.00	-2.00
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.01
3.00	13.09
4.00	13.50
5.00	13.91
6.00	13.99
7.00	14.00
8.00	14.00
9.00	14.00
10.00	14.00
11.00	14.00
12.00	14.00
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.91
4.00	0.50
5.00	0.09
6.00	0.01
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
51.75

>  <resonant_structures>
48

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
66.89

>  <maximal_proj_radius>
6.16

>  <minimal_proj_area>
34.92

>  <minimal_proj_radius>
4.42

$$$$
11092
  Mrv0541 05091616492D          

 12 12  0  0  0  0            999 V2000
    3.5220   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001056

>  <SMILES>
COC1=CC(O)=C(C=C1)C(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5.11H.1-2H3

>  <INCHI_KEY>
InChIKey=UILPJVPSNHJFIK-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.934913600379673

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
166.062994186

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O3

>  <JCHEM_IUPAC>
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

>  <ALOGPS_LOGP>
1.60

>  <JCHEM_LOGP>
1.719656747333333

>  <ALOGPS_LOGS>
-1.75

>  <JCHEM_MASS>
166.1739

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
16.62418476698756

>  <JCHEM_PKA_STRONGEST_ACIDIC>
10.05408163240506

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9578494233937986

>  <JCHEM_POLAR_SURFACE_AREA>
46.53

>  <JCHEM_REFRACTIVITY>
44.9049

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
2.98e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-4-methoxyphenyl)ethanone

>  <IUPAC_name>
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

>  <mass>
166.17

>  <empirical_formula>
C9H10O3

>  <atomic_composition_%w>
C (65.05%) - H (6.07%) - O (28.88%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
57.76

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
1

>  <logP>
1.72

>  <topological_PSA>
46.53

>  <molecular_polarizability>
17.20

>  <molecular_polarizability_avg>
16.93

>  <rotatable_bonds>
2

>  <SMILES_format>
COC1=CC(O)=C(C=C1)C(C)=O

>  <logD>
0.00	1.72
1.00	1.72
2.00	1.72
3.00	1.72
4.00	1.72
5.00	1.72
6.00	1.72
7.00	1.72
8.00	1.72
9.00	1.68
10.00	1.45
11.00	0.76
12.00	-0.01
13.00	-0.34
14.00	-0.39

>  <Balaba_index>
2.42

>  <Harary_index>
30.12

>  <hyper_Wiener_index>
470

>  <Platt_index>
32

>  <Randic_index>
5.65

>  <Szeged_index>
303

>  <Wiener_index>
197

>  <Wiener_polarity>
16

>  <vdwaals_surface_area>
251.66

>  <Accessible_Surface_Area>
368.33

>  <ASA_positive>
268.78

>  <ASA_negative>
99.55

>  <ASA_hydrophobic>
283.74

>  <ASA_polar>
84.59

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	-0.00
5.00	-0.00
6.00	-0.00
7.00	-0.00
8.00	-0.01
9.00	-0.08
10.00	-0.47
11.00	-0.90
12.00	-0.99
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
3.06

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.01
9.00	6.08
10.00	6.47
11.00	6.90
12.00	6.99
13.00	7.00
14.00	7.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.92
10.00	0.53
11.00	0.10
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
44.90

>  <resonant_structures>
4

>  <number_of_bonds>
22

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
22

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.76

>  <maximal_proj_radius>
5.83

>  <minimal_proj_area>
27.28

>  <minimal_proj_radius>
3.71

$$$$
PE001057
  Mrv0541 05091616492D          

 15 15  0  0  0  0            999 V2000
    0.5694    1.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451   -0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1451    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984   -0.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    1.9769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    1.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714    2.6914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9984    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001057

>  <SMILES>
CC(=O)C1=C(OS(O)(=O)=O)C=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c1-5(9)7-3-2-6(10)4-8(7)14-15(11.12)13/h2-4.10H.1H3.(H.11.12.13)

>  <INCHI_KEY>
InChIKey=COXWPCPYWFBNJH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
20.084483000929698

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
232.004158678

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O6S

>  <JCHEM_IUPAC>
(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

>  <ALOGPS_LOGP>
-0.56

>  <JCHEM_LOGP>
0.44844934500000005

>  <ALOGPS_LOGS>
-1.91

>  <JCHEM_MASS>
232.211

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
7.382929149850049

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4681071689471397

>  <JCHEM_PKA_STRONGEST_BASIC>
-6.987767922543186

>  <JCHEM_POLAR_SURFACE_AREA>
100.9

>  <JCHEM_REFRACTIVITY>
50.41440000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
2.86e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

>  <IUPAC_name>
(2-acetyl-5-hydroxyphenyl)oxidanesulfonic acid

>  <mass>
232.21

>  <empirical_formula>
C8H8O6S

>  <atomic_composition_%w>
C (41.38%) - H (3.47%) - O (41.34%) - S (13.81%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
14.83

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
2

>  <logP>
0.45

>  <topological_PSA>
100.90

>  <molecular_polarizability>
20.18

>  <molecular_polarizability_avg>
20.08

>  <rotatable_bonds>
3

>  <SMILES_format>
CC(=O)C1=CC=C(O)C=C1OS(O)(=O)=O

>  <logD>
0.00	-1.67
1.00	-1.89
2.00	-1.92
3.00	-1.93
4.00	-1.93
5.00	-1.93
6.00	-1.95
7.00	-2.08
8.00	-2.63
9.00	-3.44
10.00	-3.95
11.00	-4.06
12.00	-4.07
13.00	-4.07
14.00	-4.07

>  <Balaba_index>
2.45

>  <Harary_index>
42.62

>  <hyper_Wiener_index>
919

>  <Platt_index>
44

>  <Randic_index>
6.79

>  <Szeged_index>
498

>  <Wiener_index>
356

>  <Wiener_polarity>
19

>  <vdwaals_surface_area>
292.65

>  <Accessible_Surface_Area>
393.80

>  <ASA_positive>
193.61

>  <ASA_negative>
200.20

>  <ASA_hydrophobic>
265.58

>  <ASA_polar>
128.23

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.04
7.00	-1.29
8.00	-1.81
9.00	-1.98
10.00	-2.00
11.00	-2.00
12.00	-2.00
13.00	-2.00
14.00	-2.01

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	11.00
1.00	11.00
2.00	11.00
3.00	11.00
4.00	11.00
5.00	11.00
6.00	11.04
7.00	11.29
8.00	11.81
9.00	11.98
10.00	12.00
11.00	12.00
12.00	12.00
13.00	12.00
14.00	12.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	0.96
7.00	0.71
8.00	0.19
9.00	0.02
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
50.41

>  <resonant_structures>
33

>  <number_of_bonds>
23

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
9

>  <aromatic_bonds>
6

>  <chain_bonds>
9

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
23

>  <aliphatic_atoms>
9

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
9

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;1;1;1;1;1;1;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
63.10

>  <maximal_proj_radius>
5.18

>  <minimal_proj_area>
36.89

>  <minimal_proj_radius>
4.99

$$$$
PE001058
  Mrv0541 05091616502D          

 17 17  0  0  0  0            999 V2000
   -0.5061    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206    1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495    1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    3.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    3.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -0.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.6569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351   -1.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001058

>  <SMILES>
COC1=CC(O)=C(C=C1OS(O)(=O)=O)C(C)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12.13)14)8(15-2)4-7(6)11/h3-4.11H.1-2H3.(H.12.13.14)

>  <INCHI_KEY>
InChIKey=IFFSTUJRUZMSDG-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
6

>  <JCHEM_AVERAGE_POLARIZABILITY>
22.944195944633044

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
262.014723364

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O7S

>  <JCHEM_IUPAC>
(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

>  <ALOGPS_LOGP>
-0.44

>  <JCHEM_LOGP>
0.9407780793333336

>  <ALOGPS_LOGS>
-2.02

>  <JCHEM_MASS>
262.237

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
10.090718662683718

>  <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4832692022153156

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9483738874586143

>  <JCHEM_POLAR_SURFACE_AREA>
110.13

>  <JCHEM_REFRACTIVITY>
56.87760000000001

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.51e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

>  <IUPAC_name>
(5-acetyl-4-hydroxy-2-methoxyphenyl)oxidanesulfonic acid

>  <mass>
262.24

>  <empirical_formula>
C9H10O7S

>  <atomic_composition_%w>
C (41.22%) - H (3.84%) - O (42.71%) - S (12.23%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
37.35

>  <H_bonds_acceptors>
6

>  <H_bonds_donors>
2

>  <logP>
0.94

>  <topological_PSA>
110.13

>  <molecular_polarizability>
22.74

>  <molecular_polarizability_avg>
22.94

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(OS(O)(=O)=O)C=C(C(C)=O)C(O)=C1

>  <logD>
0.00	-1.19
1.00	-1.40
2.00	-1.43
3.00	-1.44
4.00	-1.44
5.00	-1.44
6.00	-1.44
7.00	-1.44
8.00	-1.44
9.00	-1.47
10.00	-1.69
11.00	-2.37
12.00	-3.13
13.00	-3.46
14.00	-3.51

>  <Balaba_index>
2.55

>  <Harary_index>
51.57

>  <hyper_Wiener_index>
1399

>  <Platt_index>
50

>  <Randic_index>
7.74

>  <Szeged_index>
708

>  <Wiener_index>
502

>  <Wiener_polarity>
24

>  <vdwaals_surface_area>
340.66

>  <Accessible_Surface_Area>
442.26

>  <ASA_positive>
250.59

>  <ASA_negative>
191.67

>  <ASA_hydrophobic>
332.60

>  <ASA_polar>
109.66

>  <charge_distribution>
0.00	-1.00
1.00	-1.00
2.00	-1.00
3.00	-1.00
4.00	-1.00
5.00	-1.00
6.00	-1.00
7.00	-1.00
8.00	-1.01
9.00	-1.08
10.00	-1.45
11.00	-1.89
12.00	-1.99
13.00	-2.00
14.00	-2.00

>  <H_bonds_acceptors_multiplicity>
12

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	13.00
1.00	13.00
2.00	13.00
3.00	13.00
4.00	13.00
5.00	13.00
6.00	13.00
7.00	13.00
8.00	13.01
9.00	13.08
10.00	13.45
11.00	13.89
12.00	13.99
13.00	14.00
14.00	14.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	1.00
3.00	1.00
4.00	1.00
5.00	1.00
6.00	1.00
7.00	1.00
8.00	0.99
9.00	0.92
10.00	0.55
11.00	0.11
12.00	0.01
13.00	0.00
14.00	0.00

>  <refractivity>
56.88

>  <resonant_structures>
60

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
11

>  <aromatic_bonds>
6

>  <chain_bonds>
11

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
11

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
11

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
1;1;1;1;1;1;0;0;0;0;0;0;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
68.95

>  <maximal_proj_radius>
5.74

>  <minimal_proj_area>
41.60

>  <minimal_proj_radius>
4.50

$$$$
6990
  Mrv0541 05091616512D          

 11 11  0  0  0  0            999 V2000
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001059

>  <SMILES>
CC(=O)C1=C(O)C=C(O)C=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4.10-11H.1H3

>  <INCHI_KEY>
InChIKey=SULYEHHGGXARJS-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
14.871101092698218

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
152.047344122

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C8H8O3

>  <JCHEM_IUPAC>
1-(2.4-dihydroxyphenyl)ethan-1-one

>  <ALOGPS_LOGP>
1.21

>  <JCHEM_LOGP>
1.5737626913333331

>  <ALOGPS_LOGS>
-1.29

>  <JCHEM_MASS>
152.1473

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
10.830310895555142

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.900117669532257

>  <JCHEM_PKA_STRONGEST_BASIC>
-3.9066726420599727

>  <JCHEM_POLAR_SURFACE_AREA>
57.53

>  <JCHEM_REFRACTIVITY>
40.422599999999996

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
7.82e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-acetylresorcinol

>  <IUPAC_name>
1-(2.4-dihydroxyphenyl)ethan-1-one

>  <mass>
152.15

>  <empirical_formula>
C8H8O3

>  <atomic_composition_%w>
C (63.15%) - H (5.3%) - O (31.55%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
46.45

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
1.57

>  <topological_PSA>
57.53

>  <molecular_polarizability>
15.29

>  <molecular_polarizability_avg>
14.87

>  <rotatable_bonds>
1

>  <SMILES_format>
CC(=O)C1=C(O)C=C(O)C=C1

>  <logD>
0.00	1.57
1.00	1.57
2.00	1.57
3.00	1.57
4.00	1.57
5.00	1.57
6.00	1.57
7.00	1.52
8.00	1.22
9.00	0.47
10.00	-0.32
11.00	-0.93
12.00	-1.74
13.00	-2.43
14.00	-2.67

>  <Balaba_index>
2.22

>  <Harary_index>
26.60

>  <hyper_Wiener_index>
327

>  <Platt_index>
30

>  <Randic_index>
5.11

>  <Szeged_index>
236

>  <Wiener_index>
150

>  <Wiener_polarity>
14

>  <vdwaals_surface_area>
214.33

>  <Accessible_Surface_Area>
309.90

>  <ASA_positive>
205.92

>  <ASA_negative>
103.98

>  <ASA_hydrophobic>
200.07

>  <ASA_polar>
109.84

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.00
6.00	-0.01
7.00	-0.11
8.00	-0.56
9.00	-0.94
10.00	-1.10
11.00	-1.54
12.00	-1.92
13.00	-1.99
14.00	-2.00

>  <isoelectric_point>
2.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
2

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.01
7.00	6.11
8.00	6.56
9.00	6.94
10.00	7.12
11.00	7.60
12.00	7.94
13.00	7.99
14.00	8.00

>  <H_bonds_donor_avg_multiplicity>
0.00	2.00
1.00	2.00
2.00	2.00
3.00	2.00
4.00	2.00
5.00	2.00
6.00	1.99
7.00	1.89
8.00	1.44
9.00	1.06
10.00	0.88
11.00	0.40
12.00	0.06
13.00	0.01
14.00	0.00

>  <refractivity>
40.42

>  <resonant_structures>
4

>  <number_of_bonds>
19

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
19

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;0;1;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
50.75

>  <maximal_proj_radius>
5.16

>  <minimal_proj_area>
25.03

>  <minimal_proj_radius>
3.72

$$$$
PE001060
  Mrv0541 05091616522D          

 19 21  0  0  0  0            999 V2000
   -5.6866    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5432    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001060

>  <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C1=CC(O)=C(O)C=C1O2

>  <INCHI_IDENTIFIER>
InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4.14-17H

>  <INCHI_KEY>
InChIKey=ZHTQCPCDXKMMLU-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
24.278573321803293

>  <JCHEM_DONOR_COUNT>
4

>  <JCHEM_EXACT_MASS>
260.032087988

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C13H8O6

>  <JCHEM_IUPAC>
1.3.6.7-tetrahydroxy-9H-xanthen-9-one

>  <ALOGPS_LOGP>
2.10

>  <JCHEM_LOGP>
2.3953789336666667

>  <ALOGPS_LOGS>
-2.68

>  <JCHEM_MASS>
260.199

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA>
7.889587676440133

>  <JCHEM_PKA_STRONGEST_ACIDIC>
7.277816682827577

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.179342222399989

>  <JCHEM_POLAR_SURFACE_AREA>
107.22

>  <JCHEM_REFRACTIVITY>
64.73990000000002

>  <JCHEM_ROTATABLE_BOND_COUNT>
0

>  <ALOGPS_SOLUBILITY>
5.45e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.3.6.7-tetrahydroxyxanthone

>  <IUPAC_name>
1.3.6.7-tetrahydroxy-9H-xanthen-9-one

>  <mass>
260.20

>  <empirical_formula>
C13H8O6

>  <atomic_composition_%w>
C (60.01%) - H (3.1%) - O (36.89%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.48

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
4

>  <logP>
2.40

>  <topological_PSA>
107.22

>  <molecular_polarizability>
24.50

>  <molecular_polarizability_avg>
24.28

>  <rotatable_bonds>
0

>  <SMILES_format>
OC1=CC(O)=C2C(OC3=CC(O)=C(O)C=C3C2=O)=C1

>  <logD>
0.00	2.40
1.00	2.40
2.00	2.40
3.00	2.40
4.00	2.40
5.00	2.39
6.00	2.37
7.00	2.19
8.00	1.29
9.00	-0.33
10.00	-1.66
11.00	-2.59
12.00	-3.69
13.00	-4.86
14.00	-5.71

>  <Balaba_index>
1.71

>  <Harary_index>
65.20

>  <hyper_Wiener_index>
1783

>  <Platt_index>
64

>  <Randic_index>
8.97

>  <Szeged_index>
1350

>  <Wiener_index>
630

>  <Wiener_polarity>
35

>  <vdwaals_surface_area>
302.90

>  <Accessible_Surface_Area>
386.73

>  <ASA_positive>
270.02

>  <ASA_negative>
116.71

>  <ASA_hydrophobic>
188.42

>  <ASA_polar>
198.32

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	-0.00
3.00	-0.00
4.00	-0.00
5.00	-0.01
6.00	-0.06
7.00	-0.46
8.00	-1.41
9.00	-1.95
10.00	-2.29
11.00	-2.89
12.00	-3.48
13.00	-3.91
14.00	-3.99

>  <isoelectric_point>
1.50

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
4

>  <H_bonds_accep_avg_multiplicity>
0.00	10.00
1.00	10.00
2.00	10.00
3.00	10.00
4.00	10.00
5.00	10.01
6.00	10.05
7.00	10.42
8.00	11.45
9.00	11.97
10.00	12.32
11.00	12.91
12.00	13.48
13.00	13.91
14.00	13.99

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.00
3.00	4.00
4.00	4.00
5.00	3.99
6.00	3.95
7.00	3.58
8.00	2.55
9.00	2.03
10.00	1.68
11.00	1.09
12.00	0.52
13.00	0.09
14.00	0.01

>  <refractivity>
64.74

>  <resonant_structures>
200

>  <number_of_bonds>
29

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
16

>  <chain_bonds>
5

>  <number_of_ring_bonds>
16

>  <number_of_atoms>
27

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
14

>  <aromatic_rings>
3

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
3

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
3

>  <hetero_aromatic_rings>
1

>  <chain_atoms>
5

>  <cyclomatic_num>
3

>  <C_rings>
2

>  <atom_in_ring>
14

>  <number_of_rings>
3

>  <atoms_in_rings>
1;1;1;1;2;2;1;1;2;2;1;1;1;1;0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
3

>  <hetero_rings>
1

>  <largest_ring_size>
6

>  <largest_ring_system_size>
3

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
3

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
75.80

>  <maximal_proj_radius>
6.54

>  <minimal_proj_area>
30.07

>  <minimal_proj_radius>
4.09

$$$$
12086
  Mrv0541 05091616532D          

 11 11  0  0  0  0            999 V2000
    3.0790    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001061

>  <SMILES>
CCC1=CC=C(C=C1)C(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H.2H2.1H3.(H.10.11)

>  <INCHI_KEY>
InChIKey=ZQVKTHRQIXSMGY-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
2

>  <JCHEM_AVERAGE_POLARIZABILITY>
16.143679436014146

>  <JCHEM_DONOR_COUNT>
1

>  <JCHEM_EXACT_MASS>
150.068079564

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H10O2

>  <JCHEM_IUPAC>
4-ethylbenzoic acid

>  <ALOGPS_LOGP>
2.77

>  <JCHEM_LOGP>
2.588818778333333

>  <ALOGPS_LOGS>
-2.31

>  <JCHEM_MASS>
150.1745

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA_STRONGEST_ACIDIC>
4.249424669368699

>  <JCHEM_POLAR_SURFACE_AREA>
37.3

>  <JCHEM_REFRACTIVITY>
42.9564

>  <JCHEM_ROTATABLE_BOND_COUNT>
2

>  <ALOGPS_SOLUBILITY>
7.32e-01 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
4-ethylbenzoic acid

>  <IUPAC_name>
4-ethylbenzoic acid

>  <mass>
150.17

>  <empirical_formula>
C9H10O2

>  <atomic_composition_%w>
C (71.98%) - H (6.71%) - O (21.31%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
34.59

>  <H_bonds_acceptors>
2

>  <H_bonds_donors>
1

>  <logP>
2.59

>  <topological_PSA>
37.30

>  <molecular_polarizability>
16.25

>  <molecular_polarizability_avg>
16.14

>  <rotatable_bonds>
2

>  <SMILES_format>
CCC1=CC=C(C=C1)C(O)=O

>  <logD>
0.00	2.59
1.00	2.59
2.00	2.59
3.00	2.57
4.00	2.39
5.00	1.77
6.00	0.84
7.00	-0.10
8.00	-0.74
9.00	-0.92
10.00	-0.94
11.00	-0.94
12.00	-0.94
13.00	-0.94
14.00	-0.94

>  <Balaba_index>
2.04

>  <Harary_index>
25.92

>  <hyper_Wiener_index>
390

>  <Platt_index>
28

>  <Randic_index>
5.24

>  <Szeged_index>
252

>  <Wiener_index>
162

>  <Wiener_polarity>
13

>  <vdwaals_surface_area>
236.18

>  <Accessible_Surface_Area>
350.42

>  <ASA_positive>
211.57

>  <ASA_negative>
138.85

>  <ASA_hydrophobic>
261.85

>  <ASA_polar>
88.57

>  <charge_distribution>
0.00	-0.00
1.00	-0.00
2.00	-0.01
3.00	-0.05
4.00	-0.36
5.00	-0.85
6.00	-0.98
7.00	-1.00
8.00	-1.00
9.00	-1.00
10.00	-1.00
11.00	-1.00
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <H_bonds_acceptors_multiplicity>
4

>  <H_bonds_donors_multiplicity>
1

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.00
2.00	4.01
3.00	4.05
4.00	4.36
5.00	4.85
6.00	4.98
7.00	5.00
8.00	5.00
9.00	5.00
10.00	5.00
11.00	5.00
12.00	5.00
13.00	5.00
14.00	5.00

>  <H_bonds_donor_avg_multiplicity>
0.00	1.00
1.00	1.00
2.00	0.99
3.00	0.95
4.00	0.64
5.00	0.15
6.00	0.02
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
42.96

>  <resonant_structures>
3

>  <number_of_bonds>
21

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
5

>  <aromatic_bonds>
6

>  <chain_bonds>
5

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
21

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;1;0;1;1;1;1;1;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
54.25

>  <maximal_proj_radius>
5.88

>  <minimal_proj_area>
25.05

>  <minimal_proj_radius>
3.49

$$$$
750
  Mrv0541 05091616542D          

  5  4  0  0  0  0            999 V2000
    2.0930    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001062

>  <SMILES>
NCC(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1.3H2.(H.4.5)

>  <INCHI_KEY>
InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
6.647019971293105

>  <JCHEM_DONOR_COUNT>
2

>  <JCHEM_EXACT_MASS>
75.032028409

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C2H5NO2

>  <JCHEM_IUPAC>
2-aminoacetic acid

>  <ALOGPS_LOGP>
-3.34

>  <JCHEM_LOGP>
-3.409459573132419

>  <ALOGPS_LOGS>
0.87

>  <JCHEM_MASS>
75.0666

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_ACIDIC>
2.3074568824727404

>  <JCHEM_PKA_STRONGEST_BASIC>
9.240341660583645

>  <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

>  <JCHEM_REFRACTIVITY>
16.0034

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
5.52e+02 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
glycine

>  <IUPAC_name>
2-aminoacetic acid

>  <mass>
75.07

>  <empirical_formula>
C2H5NO2

>  <atomic_composition_%w>
C (32%) - H (6.71%) - N (18.66%) - O (42.63%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
31.16

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
2

>  <logP>
-3.41

>  <topological_PSA>
63.32

>  <molecular_polarizability>
6.55

>  <molecular_polarizability_avg>
6.65

>  <rotatable_bonds>
1

>  <SMILES_format>
NCC(O)=O

>  <logD>
0.00	-4.17
1.00	-4.09
2.00	-3.76
3.00	-3.47
4.00	-3.42
5.00	-3.41
6.00	-3.41
7.00	-3.41
8.00	-3.43
9.00	-3.59
10.00	-4.12
11.00	-4.56
12.00	-4.66
13.00	-4.68
14.00	-4.68

>  <Balaba_index>
2.54

>  <Harary_index>
6.67

>  <hyper_Wiener_index>
28

>  <Platt_index>
8

>  <Randic_index>
2.27

>  <Szeged_index>
18

>  <Wiener_index>
18

>  <Wiener_polarity>
2

>  <vdwaals_surface_area>
113.72

>  <Accessible_Surface_Area>
220.34

>  <ASA_positive>
140.98

>  <ASA_negative>
79.37

>  <ASA_hydrophobic>
110.78

>  <ASA_polar>
109.56

>  <charge_distribution>
0.00	1.00
1.00	0.95
2.00	0.67
3.00	0.17
4.00	0.02
5.00	0.00
6.00	-0.00
7.00	-0.01
8.00	-0.05
9.00	-0.37
10.00	-0.85
11.00	-0.98
12.00	-1.00
13.00	-1.00
14.00	-1.00

>  <isoelectric_point>
5.78

>  <H_bonds_acceptors_multiplicity>
5

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	4.00
1.00	4.05
2.00	4.33
3.00	4.83
4.00	4.98
5.00	5.00
6.00	5.00
7.00	5.01
8.00	5.05
9.00	5.37
10.00	5.85
11.00	5.98
12.00	6.00
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	4.00
1.00	3.95
2.00	3.67
3.00	3.17
4.00	3.02
5.00	3.00
6.00	3.00
7.00	2.99
8.00	2.95
9.00	2.63
10.00	2.15
11.00	2.02
12.00	2.00
13.00	2.00
14.00	2.00

>  <refractivity>
16.00

>  <resonant_structures>
3

>  <number_of_bonds>
9

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
4

>  <aromatic_bonds>
0

>  <chain_bonds>
4

>  <number_of_ring_bonds>
0

>  <number_of_atoms>
10

>  <aliphatic_atoms>
5

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
0

>  <aromatic_rings>
0

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
0

>  <C_aromatic_rings>
0

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
5

>  <cyclomatic_num>
0

>  <C_rings>
0

>  <atom_in_ring>
0

>  <number_of_rings>
0

>  <atoms_in_rings>
0;0;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
0

>  <ring_systems>
0

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
0

>  <largest_ring_system_size>
0

>  <smallest_ring_size>
0

>  <smallest_ring_system_size>
0

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
26.62

>  <maximal_proj_radius>
3.60

>  <minimal_proj_area>
18.30

>  <minimal_proj_radius>
2.66

$$$$
69301
  Mrv0541 05091616552D          

 12 12  0  0  0  0            999 V2000
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001063

>  <SMILES>
COC1=CC(OC)=CC(OC)=C1

>  <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H.1-3H3

>  <INCHI_KEY>
InChIKey=LKUDPHPHKOZXCD-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
3

>  <JCHEM_AVERAGE_POLARIZABILITY>
17.5735935765668

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
168.07864425

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C9H12O3

>  <JCHEM_IUPAC>
1.3.5-trimethoxybenzene

>  <ALOGPS_LOGP>
1.96

>  <JCHEM_LOGP>
1.5002320189999994

>  <ALOGPS_LOGS>
-2.09

>  <JCHEM_MASS>
168.1898

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_PKA_STRONGEST_BASIC>
-4.370478967974307

>  <JCHEM_POLAR_SURFACE_AREA>
27.69

>  <JCHEM_REFRACTIVITY>
45.4476

>  <JCHEM_ROTATABLE_BOND_COUNT>
3

>  <ALOGPS_SOLUBILITY>
1.36e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
1.3.5-trimethoxybenzene

>  <IUPAC_name>
1.3.5-trimethoxybenzene

>  <mass>
168.19

>  <empirical_formula>
C9H12O3

>  <atomic_composition_%w>
C (64.27%) - H (7.19%) - O (28.54%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
39.69

>  <H_bonds_acceptors>
3

>  <H_bonds_donors>
0

>  <logP>
1.50

>  <topological_PSA>
27.69

>  <molecular_polarizability>
17.89

>  <molecular_polarizability_avg>
17.57

>  <rotatable_bonds>
3

>  <SMILES_format>
COC1=CC(OC)=CC(OC)=C1

>  <logD>
0.00	1.50
1.00	1.50
2.00	1.50
3.00	1.50
4.00	1.50
5.00	1.50
6.00	1.50
7.00	1.50
8.00	1.50
9.00	1.50
10.00	1.50
11.00	1.50
12.00	1.50
13.00	1.50
14.00	1.50

>  <Balaba_index>
2.41

>  <Harary_index>
29.80

>  <hyper_Wiener_index>
465

>  <Platt_index>
30

>  <Randic_index>
5.80

>  <Szeged_index>
303

>  <Wiener_index>
198

>  <Wiener_polarity>
15

>  <vdwaals_surface_area>
280.06

>  <Accessible_Surface_Area>
423.24

>  <ASA_positive>
347.62

>  <ASA_negative>
75.62

>  <ASA_hydrophobic>
370.77

>  <ASA_polar>
52.47

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
6

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	6.00
1.00	6.00
2.00	6.00
3.00	6.00
4.00	6.00
5.00	6.00
6.00	6.00
7.00	6.00
8.00	6.00
9.00	6.00
10.00	6.00
11.00	6.00
12.00	6.00
13.00	6.00
14.00	6.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
45.45

>  <resonant_structures>
1

>  <number_of_bonds>
24

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
6

>  <aromatic_bonds>
6

>  <chain_bonds>
6

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
24

>  <aliphatic_atoms>
6

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
6

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;1;1;1;1;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
55.42

>  <maximal_proj_radius>
4.96

>  <minimal_proj_area>
36.66

>  <minimal_proj_radius>
4.69

$$$$
3083688
  Mrv0541 05091616562D          

 16 16  0  0  0  0            999 V2000
    2.3645   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001064

>  <SMILES>
COC1=C(O)C=CC(=C1)C(=O)NCC(O)=O

>  <INCHI_IDENTIFIER>
InChI=1S/C10H11NO5/c1-16-8-4-6(2-3-7(8)12)10(15)11-5-9(13)14/h2-4.12H.5H2.1H3.(H.11.15)(H.13.14)

>  <INCHI_KEY>
InChIKey=LOODYTDRRBLQNH-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
5

>  <JCHEM_AVERAGE_POLARIZABILITY>
21.45916709023917

>  <JCHEM_DONOR_COUNT>
3

>  <JCHEM_EXACT_MASS>
225.063722467

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C10H11NO5

>  <JCHEM_IUPAC>
2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

>  <ALOGPS_LOGP>
0.58

>  <JCHEM_LOGP>
0.06430889699999963

>  <ALOGPS_LOGS>
-2.00

>  <JCHEM_MASS>
225.198

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

>  <JCHEM_PKA>
8.963353138796204

>  <JCHEM_PKA_STRONGEST_ACIDIC>
3.1036688019589875

>  <JCHEM_PKA_STRONGEST_BASIC>
-1.485289210317803

>  <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

>  <JCHEM_REFRACTIVITY>
54.561800000000005

>  <JCHEM_ROTATABLE_BOND_COUNT>
4

>  <ALOGPS_SOLUBILITY>
2.24e+00 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

>  <IUPAC_name>
2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid

>  <mass>
225.20

>  <empirical_formula>
C10H11NO5

>  <atomic_composition_%w>
C (53.33%) - H (4.92%) - N (6.22%) - O (35.52%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
35.70

>  <H_bonds_acceptors>
5

>  <H_bonds_donors>
3

>  <logP>
0.06

>  <topological_PSA>
95.86

>  <molecular_polarizability>
20.63

>  <molecular_polarizability_avg>
21.46

>  <rotatable_bonds>
4

>  <SMILES_format>
COC1=C(O)C=CC(=C1)C(=O)NCC(O)=O

>  <logD>
0.00	0.05
1.00	0.06
2.00	0.03
3.00	-0.19
4.00	-0.88
5.00	-1.83
6.00	-2.74
7.00	-3.31
8.00	-3.49
9.00	-3.78
10.00	-4.51
11.00	-5.25
12.00	-5.56
13.00	-5.60
14.00	-5.61

>  <Balaba_index>
2.36

>  <Harary_index>
45.09

>  <hyper_Wiener_index>
1472

>  <Platt_index>
42

>  <Randic_index>
7.54

>  <Szeged_index>
644

>  <Wiener_index>
476

>  <Wiener_polarity>
21

>  <vdwaals_surface_area>
308.16

>  <Accessible_Surface_Area>
430.66

>  <ASA_positive>
290.50

>  <ASA_negative>
140.16

>  <ASA_hydrophobic>
259.61

>  <ASA_polar>
171.05

>  <charge_distribution>
0.00	0.03
1.00	-0.00
2.00	-0.07
3.00	-0.44
4.00	-0.89
5.00	-0.99
6.00	-1.00
7.00	-1.01
8.00	-1.10
9.00	-1.52
10.00	-1.92
11.00	-1.99
12.00	-2.00
13.00	-2.00
14.00	-2.02

>  <isoelectric_point>
0.81

>  <H_bonds_acceptors_multiplicity>
10

>  <H_bonds_donors_multiplicity>
3

>  <H_bonds_accep_avg_multiplicity>
0.00	9.97
1.00	10.00
2.00	10.07
3.00	10.44
4.00	10.89
5.00	10.99
6.00	11.00
7.00	11.01
8.00	11.10
9.00	11.52
10.00	11.92
11.00	11.99
12.00	12.00
13.00	12.00
14.00	12.04

>  <H_bonds_donor_avg_multiplicity>
0.00	3.03
1.00	3.00
2.00	2.93
3.00	2.56
4.00	2.11
5.00	2.01
6.00	2.00
7.00	1.99
8.00	1.90
9.00	1.48
10.00	1.08
11.00	1.01
12.00	1.00
13.00	1.00
14.00	0.98

>  <refractivity>
54.56

>  <resonant_structures>
15

>  <number_of_bonds>
27

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
10

>  <aromatic_bonds>
6

>  <chain_bonds>
10

>  <number_of_ring_bonds>
6

>  <number_of_atoms>
27

>  <aliphatic_atoms>
10

>  <aliphatic_rings>
0

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
0

>  <C_aliphatic_rings>
0

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
6

>  <aromatic_rings>
1

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
1

>  <C_aromatic_rings>
1

>  <fused_aromatic_rings>
0

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
10

>  <cyclomatic_num>
1

>  <C_rings>
1

>  <atom_in_ring>
6

>  <number_of_rings>
1

>  <atoms_in_rings>
0;0;0;0;0;0;1;1;1;1;0;1;1;0;0;0

>  <rings_5_atoms>
0

>  <rings_6_atoms>
1

>  <ring_systems>
1

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
0

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
1

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
71.16

>  <maximal_proj_radius>
6.40

>  <minimal_proj_area>
32.44

>  <minimal_proj_radius>
4.26

$$$$
PE001067
  Mrv0541 05091616572D          

 17 19  0  0  0  0            999 V2000
   -0.7271    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4164   -1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <DATABASE_NAME>
phenol_explorer

>  <DATABASE_ID>
PE001067

>  <SMILES>
CC1=CC(=CC2=C1C=CC=C2)C1CCCCC1

>  <INCHI_IDENTIFIER>
InChI=1S/C17H20/c1-13-11-16(14-7-3-2-4-8-14)12-15-9-5-6-10-17(13)15/h5-6.9-12.14H.2-4.7-8H2.1H3

>  <INCHI_KEY>
InChIKey=NDJSSLGIUASXLN-UHFFFAOYSA-N

>  <JCHEM_ACCEPTOR_COUNT>
0

>  <JCHEM_AVERAGE_POLARIZABILITY>
28.06988836722668

>  <JCHEM_DONOR_COUNT>
0

>  <JCHEM_EXACT_MASS>
224.15650064

>  <JCHEM_FORMAL_CHARGE>
0

>  <JCHEM_FORMULA>
C17H20

>  <JCHEM_IUPAC>
3-cyclohexyl-1-methylnaphthalene

>  <ALOGPS_LOGP>
6.65

>  <JCHEM_LOGP>
5.591133205

>  <ALOGPS_LOGS>
-6.97

>  <JCHEM_MASS>
224.3407

>  <JCHEM_PHYSIOLOGICAL_CHARGE>
0

>  <JCHEM_POLAR_SURFACE_AREA>
0

>  <JCHEM_REFRACTIVITY>
73.741

>  <JCHEM_ROTATABLE_BOND_COUNT>
1

>  <ALOGPS_SOLUBILITY>
2.42e-05 g/l

>  <JCHEM_TRADITIONAL_IUPAC>
3-cyclohexyl-1-methylnaphthalene

>  <IUPAC_name>
3-cyclohexyl-1-methylnaphthalene

>  <mass>
224.34

>  <empirical_formula>
C17H20

>  <atomic_composition_%w>
C (91.01%) - H (8.99%)

>  <formal_charge>
0

>  <energy_(kcal/mol)>
71.83

>  <H_bonds_acceptors>
0

>  <H_bonds_donors>
0

>  <logP>
5.59

>  <topological_PSA>
0.00

>  <molecular_polarizability>
30.04

>  <molecular_polarizability_avg>
28.07

>  <rotatable_bonds>
1

>  <SMILES_format>
CC1=CC(=CC2=CC=CC=C12)C1CCCCC1

>  <logD>
0.00	5.59
1.00	5.59
2.00	5.59
3.00	5.59
4.00	5.59
5.00	5.59
6.00	5.59
7.00	5.59
8.00	5.59
9.00	5.59
10.00	5.59
11.00	5.59
12.00	5.59
13.00	5.59
14.00	5.59

>  <Balaba_index>
1.37

>  <Harary_index>
53.38

>  <hyper_Wiener_index>
1432

>  <Platt_index>
52

>  <Randic_index>
8.34

>  <Szeged_index>
984

>  <Wiener_index>
500

>  <Wiener_polarity>
26

>  <vdwaals_surface_area>
384.28

>  <Accessible_Surface_Area>
440.13

>  <ASA_positive>
330.08

>  <ASA_negative>
110.05

>  <ASA_hydrophobic>
440.13

>  <ASA_polar>
0.00

>  <charge_distribution>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_acceptors_multiplicity>
0

>  <H_bonds_donors_multiplicity>
0

>  <H_bonds_accep_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <H_bonds_donor_avg_multiplicity>
0.00	0.00
1.00	0.00
2.00	0.00
3.00	0.00
4.00	0.00
5.00	0.00
6.00	0.00
7.00	0.00
8.00	0.00
9.00	0.00
10.00	0.00
11.00	0.00
12.00	0.00
13.00	0.00
14.00	0.00

>  <refractivity>
73.74

>  <resonant_structures>
1

>  <number_of_bonds>
39

>  <number_of_double_bonds>
0

>  <aliphatic_bonds>
8

>  <aromatic_bonds>
11

>  <chain_bonds>
2

>  <number_of_ring_bonds>
17

>  <number_of_atoms>
37

>  <aliphatic_atoms>
7

>  <aliphatic_rings>
1

>  <aliphatic_rings_5_atoms>
0

>  <aliphatic_rings_6_atoms>
1

>  <C_aliphatic_rings>
1

>  <fused_aliphatic_rings>
0

>  <hetero_aliphatic_rings>
0

>  <aromatic_atoms>
10

>  <aromatic_rings>
2

>  <aromatic_rings_5_atoms>
0

>  <aromatic_rings_6_atoms>
2

>  <C_aromatic_rings>
2

>  <fused_aromatic_rings>
2

>  <hetero_aromatic_rings>
0

>  <chain_atoms>
1

>  <cyclomatic_num>
3

>  <C_rings>
3

>  <atom_in_ring>
16

>  <number_of_rings>
3

>  <atoms_in_rings>
2;1;1;1;1;2;1;1;1;1;0;1;1;1;1;1;1

>  <rings_5_atoms>
0

>  <rings_6_atoms>
3

>  <ring_systems>
2

>  <ring_systems_5_atoms>
0

>  <ring_systems_6_atoms>
0

>  <fused_rings>
2

>  <hetero_rings>
0

>  <largest_ring_size>
6

>  <largest_ring_system_size>
2

>  <smallest_ring_size>
6

>  <smallest_ring_system_size>
1

>  <asymmetric_atoms>
0

>  <stereogenic_tetrahedral_atoms>
0

>  <maximal_proj_area>
76.96

>  <maximal_proj_radius>
6.94

>  <minimal_proj_area>
38.32

>  <minimal_proj_radius>
4.46

$$$$
